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_3-6f1dff12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_3-6f1dff12/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: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, 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_3-6f1dff12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_3-6f1dff12/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: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, 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_3-6f1dff12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_3-6f1dff12/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: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, 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_3-6f1dff12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_3-6f1dff12/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: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, 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_3-6f1dff12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_3-6f1dff12/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: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, 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_3-6f1dff12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_3-6f1dff12/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: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, 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_3-6f1dff12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_3-6f1dff12/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: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, 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_3-6f1dff12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_3-6f1dff12/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: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, 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_3-6f1dff12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_3-6f1dff12/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: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, 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_3-6f1dff12/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_3-6f1dff12/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: 22, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, 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: 1150.405867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.405867 (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: 1440.707 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1150.405867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.405867 (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: 1440.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1150.405867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.405867 (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: 1440.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1150.405867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.405867 (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: 1440.707 (S_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: 1150.405867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.405867 (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: 1440.707 (S_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: 1150.405867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.405867 (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: 1440.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1150.405867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.405867 (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: 1440.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1150.405867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.405867 (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: 1440.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 1150.405867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.405867 (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: 1440.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1150.405867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1150.405867 (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: 1440.707 (S_DIST_RNA) chem. 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: -538.054750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.054750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.091973 (E_RNA) where: Base-Base interactions energy: -344.141 where: short stacking energy: -155.946 Base-Backbone interact. energy: 1.931 local terms energy: -203.881815 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 8.037 (S_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: -478.738453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.738453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.341796 (E_RNA) where: Base-Base interactions energy: -299.889 where: short stacking energy: -146.141 Base-Backbone interact. energy: -1.591 local terms energy: -196.862025 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 19.603 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -528.459918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.459918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.276685 (E_RNA) where: Base-Base interactions energy: -336.416 where: short stacking energy: -149.165 Base-Backbone interact. energy: -0.468 local terms energy: -201.392509 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 9.817 (S_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: -536.194047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.194047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.644508 (E_RNA) where: Base-Base interactions energy: -339.773 where: short stacking energy: -150.557 Base-Backbone interact. energy: -1.050 local terms energy: -201.820926 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -531.981780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.981780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.386010 (E_RNA) where: Base-Base interactions energy: -360.748 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.397 local terms energy: -199.240989 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 28.404 (S_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: -430.257603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.257603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.382934 (E_RNA) where: Base-Base interactions energy: -268.409 where: short stacking energy: -117.276 Base-Backbone interact. energy: -0.496 local terms energy: -173.478621 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 12.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -392.763843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.763843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.328107 (E_RNA) where: Base-Base interactions energy: -249.284 where: short stacking energy: -99.280 Base-Backbone interact. energy: -0.778 local terms energy: -153.265804 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 10.564 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -317.096476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.096476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.426005 (E_RNA) where: Base-Base interactions energy: -189.294 where: short stacking energy: -85.102 Base-Backbone interact. energy: 5.766 local terms energy: -163.898350 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 30.330 (S_DIST_RNA) chem. 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: -413.495326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.495326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.956922 (E_RNA) where: Base-Base interactions energy: -275.807 where: short stacking energy: -106.319 Base-Backbone interact. energy: 0.142 local terms energy: -150.291983 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 12.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -419.024340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.024340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.613861 (E_RNA) where: Base-Base interactions energy: -266.366 where: short stacking energy: -110.353 Base-Backbone interact. energy: -0.723 local terms energy: -163.525577 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 11.590 (S_DIST_RNA) chem. 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: -595.248291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.248291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.291393 (E_RNA) where: Base-Base interactions energy: -393.019 where: short stacking energy: -176.026 Base-Backbone interact. energy: -0.924 local terms energy: -209.348362 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 8.043 (S_DIST_RNA) chem. 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: -636.418115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.418115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.179614 (E_RNA) where: Base-Base interactions energy: -414.704 where: short stacking energy: -184.149 Base-Backbone interact. energy: -0.307 local terms energy: -223.168723 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -52.872 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -553.291487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.291487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.783292 (E_RNA) where: Base-Base interactions energy: -369.688 where: short stacking energy: -166.893 Base-Backbone interact. energy: -1.373 local terms energy: -195.721509 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 13.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -539.210866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.210866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423747 (E_RNA) where: Base-Base interactions energy: -364.389 where: short stacking energy: -163.424 Base-Backbone interact. energy: 0.063 local terms energy: -191.097934 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 16.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -566.175638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.175638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.430951 (E_RNA) where: Base-Base interactions energy: -366.368 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.628 local terms energy: -202.434750 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -512.422175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.422175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.487402 (E_RNA) where: Base-Base interactions energy: -325.518 where: short stacking energy: -142.364 Base-Backbone interact. energy: 2.436 local terms energy: -203.405492 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 14.065 (S_DIST_RNA) chem. 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: -397.425822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.425822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.425022 (E_RNA) where: Base-Base interactions energy: -250.212 where: short stacking energy: -98.861 Base-Backbone interact. energy: 1.482 local terms energy: -159.694119 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 10.999 (S_DIST_RNA) chem. 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: -439.430854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.430854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.702884 (E_RNA) where: Base-Base interactions energy: -285.938 where: short stacking energy: -112.753 Base-Backbone interact. energy: -0.730 local terms energy: -160.034965 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 7.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -326.810725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.810725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.461643 (E_RNA) where: Base-Base interactions energy: -195.492 where: short stacking energy: -103.629 Base-Backbone interact. energy: -1.324 local terms energy: -146.645296 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 16.651 (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: 3 Temperature: 1.350000 Total energy: -422.119845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.119845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.395186 (E_RNA) where: Base-Base interactions energy: -266.900 where: short stacking energy: -100.870 Base-Backbone interact. energy: -0.359 local terms energy: -165.136489 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 10.275 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -683.150929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.150929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.596327 (E_RNA) where: Base-Base interactions energy: -454.148 where: short stacking energy: -195.005 Base-Backbone interact. energy: -0.274 local terms energy: -230.174444 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -60.365 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -589.486115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.486115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.251631 (E_RNA) where: Base-Base interactions energy: -386.122 where: short stacking energy: -162.300 Base-Backbone interact. energy: -1.255 local terms energy: -209.874033 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 7.766 (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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -578.480610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.480610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.661887 (E_RNA) where: Base-Base interactions energy: -387.477 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.571 local terms energy: -205.613785 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 15.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -576.847125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.847125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.324550 (E_RNA) where: Base-Base interactions energy: -379.568 where: short stacking energy: -184.927 Base-Backbone interact. energy: -0.824 local terms energy: -210.931996 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 14.477 (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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -590.802580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.802580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616640 (E_RNA) where: Base-Base interactions energy: -400.138 where: short stacking energy: -162.334 Base-Backbone interact. energy: 0.557 local terms energy: -192.035443 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -38.846 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: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -517.206564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.206564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.971988 (E_RNA) where: Base-Base interactions energy: -334.445 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.326 local terms energy: -189.200852 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 6.765 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -462.787721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.787721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.740235 (E_RNA) where: Base-Base interactions energy: -308.522 where: short stacking energy: -145.941 Base-Backbone interact. energy: -1.021 local terms energy: -172.197611 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 18.953 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -369.774855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.774855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.645756 (E_RNA) where: Base-Base interactions energy: -225.570 where: short stacking energy: -93.821 Base-Backbone interact. energy: 0.587 local terms energy: -163.661931 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 18.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -452.551144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.551144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.496657 (E_RNA) where: Base-Base interactions energy: -295.484 where: short stacking energy: -129.448 Base-Backbone interact. energy: 0.263 local terms energy: -172.275830 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 14.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -401.536727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.536727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.427423 (E_RNA) where: Base-Base interactions energy: -266.400 where: short stacking energy: -105.221 Base-Backbone interact. energy: 1.832 local terms energy: -148.859817 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 11.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -710.154215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.154215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.794353 (E_RNA) where: Base-Base interactions energy: -469.148 where: short stacking energy: -194.508 Base-Backbone interact. energy: 1.549 local terms energy: -243.195579 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -58.890 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -607.413397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.413397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.639527 (E_RNA) where: Base-Base interactions energy: -403.080 where: short stacking energy: -179.641 Base-Backbone interact. energy: -0.528 local terms energy: -220.031317 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 16.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -575.812289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.812289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.235531 (E_RNA) where: Base-Base interactions energy: -363.992 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.695 local terms energy: -217.548470 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 6.423 (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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -635.815780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.815780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.686274 (E_RNA) where: Base-Base interactions energy: -415.273 where: short stacking energy: -198.203 Base-Backbone interact. energy: -1.114 local terms energy: -220.299272 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -49.690 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: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -571.420765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.420765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.158823 (E_RNA) where: Base-Base interactions energy: -372.879 where: short stacking energy: -175.325 Base-Backbone interact. energy: -0.425 local terms energy: -214.855061 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 16.738 (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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -540.281985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.281985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.345729 (E_RNA) where: Base-Base interactions energy: -364.505 where: short stacking energy: -157.340 Base-Backbone interact. energy: -1.367 local terms energy: -184.473646 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 10.064 (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: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -489.797916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.797916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.992932 (E_RNA) where: Base-Base interactions energy: -318.822 where: short stacking energy: -125.623 Base-Backbone interact. energy: -0.644 local terms energy: -173.526449 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -489.265993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.265993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.197011 (E_RNA) where: Base-Base interactions energy: -326.694 where: short stacking energy: -116.983 Base-Backbone interact. energy: 1.763 local terms energy: -168.265922 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -387.628237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.628237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.058349 (E_RNA) where: Base-Base interactions energy: -268.453 where: short stacking energy: -102.633 Base-Backbone interact. energy: -1.663 local terms energy: -124.941774 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -486.849107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.849107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.171597 (E_RNA) where: Base-Base interactions energy: -329.718 where: short stacking energy: -142.578 Base-Backbone interact. energy: 0.418 local terms energy: -171.872250 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 14.322 (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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -728.128986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.128986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.769130 (E_RNA) where: Base-Base interactions energy: -482.177 where: short stacking energy: -213.744 Base-Backbone interact. energy: -2.286 local terms energy: -244.306301 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -65.352 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -633.804402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.804402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.810651 (E_RNA) where: Base-Base interactions energy: -425.562 where: short stacking energy: -172.309 Base-Backbone interact. energy: -1.588 local terms energy: -218.660795 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 12.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -685.201884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.201884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.913927 (E_RNA) where: Base-Base interactions energy: -456.819 where: short stacking energy: -204.844 Base-Backbone interact. energy: -0.619 local terms energy: -228.476546 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -60.003 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -590.565432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.565432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.563139 (E_RNA) where: Base-Base interactions energy: -385.197 where: short stacking energy: -175.615 Base-Backbone interact. energy: 0.778 local terms energy: -209.144353 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -560.351583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.351583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.309393 (E_RNA) where: Base-Base interactions energy: -368.468 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.695 local terms energy: -202.146275 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 10.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -513.446322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.446322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.081985 (E_RNA) where: Base-Base interactions energy: -332.868 where: short stacking energy: -146.107 Base-Backbone interact. energy: -0.305 local terms energy: -189.908888 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 9.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -539.234062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.234062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.308061 (E_RNA) where: Base-Base interactions energy: -364.032 where: short stacking energy: -157.141 Base-Backbone interact. energy: 5.563 local terms energy: -184.839205 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 4.074 (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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -509.707297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.707297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.255445 (E_RNA) where: Base-Base interactions energy: -336.223 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.872 local terms energy: -186.159823 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 13.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -494.575268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.575268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.137611 (E_RNA) where: Base-Base interactions energy: -321.303 where: short stacking energy: -132.670 Base-Backbone interact. energy: 0.716 local terms energy: -183.550646 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 9.562 (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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -425.849817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.849817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.797344 (E_RNA) where: Base-Base interactions energy: -280.569 where: short stacking energy: -117.492 Base-Backbone interact. energy: -0.346 local terms energy: -157.881947 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 12.948 (S_DIST_RNA) chem. 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: -735.203662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.203662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.147259 (E_RNA) where: Base-Base interactions energy: -493.500 where: short stacking energy: -209.611 Base-Backbone interact. energy: 2.011 local terms energy: -244.657567 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -56.268 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: 7 Temperature: 0.950000 Total energy: -703.530050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.530050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.044815 (E_RNA) where: Base-Base interactions energy: -473.148 where: short stacking energy: -197.483 Base-Backbone interact. energy: -2.130 local terms energy: -228.767175 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -57.815 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -610.731778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.731778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.183896 (E_RNA) where: Base-Base interactions energy: -440.908 where: short stacking energy: -166.677 Base-Backbone interact. energy: 0.215 local terms energy: -184.490487 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 14.452 (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: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -604.618657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.618657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.991134 (E_RNA) where: Base-Base interactions energy: -401.814 where: short stacking energy: -183.256 Base-Backbone interact. energy: 0.071 local terms energy: -206.248068 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -43.880 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: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -580.089475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.089475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374978 (E_RNA) where: Base-Base interactions energy: -388.978 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.835 local terms energy: -205.561740 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 15.286 (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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -572.297160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.297160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.471712 (E_RNA) where: Base-Base interactions energy: -386.314 where: short stacking energy: -159.844 Base-Backbone interact. energy: -1.551 local terms energy: -186.606668 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -34.842 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: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -538.408110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.408110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.537256 (E_RNA) where: Base-Base interactions energy: -363.700 where: short stacking energy: -144.957 Base-Backbone interact. energy: -2.008 local terms energy: -181.828709 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 9.129 (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: 7 Temperature: 1.250000 Total energy: -513.626924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.626924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.553041 (E_RNA) where: Base-Base interactions energy: -335.530 where: short stacking energy: -139.954 Base-Backbone interact. energy: -1.393 local terms energy: -179.629935 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -37.945 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: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -527.101996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.101996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.227678 (E_RNA) where: Base-Base interactions energy: -347.861 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.054 local terms energy: -183.312268 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 4.126 (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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -509.027791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.027791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.445796 (E_RNA) where: Base-Base interactions energy: -350.005 where: short stacking energy: -131.744 Base-Backbone interact. energy: -0.814 local terms energy: -160.626656 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -26.870 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: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -723.423830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.423830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.859433 (E_RNA) where: Base-Base interactions energy: -489.263 where: short stacking energy: -205.360 Base-Backbone interact. energy: -0.958 local terms energy: -233.638501 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -57.596 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -725.236885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.236885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.917104 (E_RNA) where: Base-Base interactions energy: -508.996 where: short stacking energy: -201.508 Base-Backbone interact. energy: -1.079 local terms energy: -217.841773 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: 2.680 (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: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -653.515685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.515685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.287959 (E_RNA) where: Base-Base interactions energy: -431.413 where: short stacking energy: -195.864 Base-Backbone interact. energy: -1.124 local terms energy: -223.750133 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -56.843 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -610.128445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.128445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.554370 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -174.329 Base-Backbone interact. energy: -2.096 local terms energy: -211.819609 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 17.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -558.651680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.651680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.983714 (E_RNA) where: Base-Base interactions energy: -373.585 where: short stacking energy: -175.321 Base-Backbone interact. energy: -1.010 local terms energy: -199.388176 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 15.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -567.575287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.575287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.388045 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -183.310 Base-Backbone interact. energy: 0.050 local terms energy: -187.038001 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -544.985264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.985264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.318305 (E_RNA) where: Base-Base interactions energy: -358.293 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.317 local terms energy: -193.708387 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -511.967007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.967007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.526509 (E_RNA) where: Base-Base interactions energy: -343.129 where: short stacking energy: -134.915 Base-Backbone interact. energy: 0.954 local terms energy: -180.350958 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 10.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -531.719379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.719379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.732096 (E_RNA) where: Base-Base interactions energy: -349.105 where: short stacking energy: -145.653 Base-Backbone interact. energy: -0.349 local terms energy: -184.278324 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -40.794 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: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -527.370482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.370482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.968784 (E_RNA) where: Base-Base interactions energy: -364.468 where: short stacking energy: -157.347 Base-Backbone interact. energy: -1.264 local terms energy: -165.237028 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 3.598 (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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -750.661916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.661916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.056613 (E_RNA) where: Base-Base interactions energy: -524.002 where: short stacking energy: -219.143 Base-Backbone interact. energy: -1.956 local terms energy: -226.098878 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -62.509 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -775.495180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.495180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.636695 (E_RNA) where: Base-Base interactions energy: -537.754 where: short stacking energy: -214.107 Base-Backbone interact. energy: -0.411 local terms energy: -239.472112 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -57.843 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -646.234707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.234707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.844087 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -188.706 Base-Backbone interact. energy: -0.689 local terms energy: -230.074070 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -53.417 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: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -612.854049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.854049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.676588 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.776 local terms energy: -194.274147 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 13.823 (S_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: 9 Temperature: 1.100000 Total energy: -571.358694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.358694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.627957 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.103 local terms energy: -215.561218 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 16.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -563.248815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.248815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.950856 (E_RNA) where: Base-Base interactions energy: -364.737 where: short stacking energy: -161.580 Base-Backbone interact. energy: -1.040 local terms energy: -202.173855 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 4.702 (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: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -544.253386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.253386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.172918 (E_RNA) where: Base-Base interactions energy: -359.376 where: short stacking energy: -158.286 Base-Backbone interact. energy: -1.867 local terms energy: -189.929406 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -556.225148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.225148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.906849 (E_RNA) where: Base-Base interactions energy: -368.493 where: short stacking energy: -143.071 Base-Backbone interact. energy: 0.250 local terms energy: -190.663628 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -43.964 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: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -493.142818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.142818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.682167 (E_RNA) where: Base-Base interactions energy: -330.782 where: short stacking energy: -122.672 Base-Backbone interact. energy: 5.550 local terms energy: -175.449828 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 7.539 (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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -532.262514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.262514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.528885 (E_RNA) where: Base-Base interactions energy: -356.271 where: short stacking energy: -157.312 Base-Backbone interact. energy: -1.066 local terms energy: -182.192293 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 7.266 (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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -786.162021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.162021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.225228 (E_RNA) where: Base-Base interactions energy: -530.534 where: short stacking energy: -219.826 Base-Backbone interact. energy: -0.490 local terms energy: -256.200835 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -65.161 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: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -743.245489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.245489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.816074 (E_RNA) where: Base-Base interactions energy: -517.620 where: short stacking energy: -216.581 Base-Backbone interact. energy: -0.412 local terms energy: -225.784428 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -65.369 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -641.967799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.967799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.057835 (E_RNA) where: Base-Base interactions energy: -408.494 where: short stacking energy: -203.765 Base-Backbone interact. energy: -1.222 local terms energy: -234.341843 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -58.534 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -624.306397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.306397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.060270 (E_RNA) where: Base-Base interactions energy: -439.606 where: short stacking energy: -177.413 Base-Backbone interact. energy: 2.734 local terms energy: -205.188574 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 17.754 (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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -598.573566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.573566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.743094 (E_RNA) where: Base-Base interactions energy: -396.427 where: short stacking energy: -165.722 Base-Backbone interact. energy: -1.671 local terms energy: -202.644742 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -44.354 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: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -552.629001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.629001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.734495 (E_RNA) where: Base-Base interactions energy: -367.121 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.628 local terms energy: -199.985745 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 15.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -563.475717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.475717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.272063 (E_RNA) where: Base-Base interactions energy: -370.628 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.466 local terms energy: -194.178274 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -45.565 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: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -538.987146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.987146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.516496 (E_RNA) where: Base-Base interactions energy: -344.753 where: short stacking energy: -153.766 Base-Backbone interact. energy: 0.100 local terms energy: -197.863379 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -46.769 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: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -566.926882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.926882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.497369 (E_RNA) where: Base-Base interactions energy: -369.945 where: short stacking energy: -161.763 Base-Backbone interact. energy: -1.226 local terms energy: -197.326186 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -507.783757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.783757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.700882 (E_RNA) where: Base-Base interactions energy: -346.642 where: short stacking energy: -136.652 Base-Backbone interact. energy: 0.576 local terms energy: -166.634513 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -778.384000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.384000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.830576 (E_RNA) where: Base-Base interactions energy: -542.207 where: short stacking energy: -205.750 Base-Backbone interact. energy: -0.934 local terms energy: -236.689686 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -778.824382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.824382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.985059 (E_RNA) where: Base-Base interactions energy: -520.887 where: short stacking energy: -218.953 Base-Backbone interact. energy: 0.223 local terms energy: -258.321124 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -66.394 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -634.580262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.580262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.372856 (E_RNA) where: Base-Base interactions energy: -399.603 where: short stacking energy: -195.559 Base-Backbone interact. energy: -0.667 local terms energy: -240.102614 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -585.729711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.729711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.216837 (E_RNA) where: Base-Base interactions energy: -389.365 where: short stacking energy: -165.383 Base-Backbone interact. energy: 0.002 local terms energy: -213.853670 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 17.487 (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: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -638.398388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.398388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.125516 (E_RNA) where: Base-Base interactions energy: -425.780 where: short stacking energy: -188.999 Base-Backbone interact. energy: 2.449 local terms energy: -218.794073 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -560.290089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.290089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.295552 (E_RNA) where: Base-Base interactions energy: -357.816 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.417 local terms energy: -219.061765 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 17.005 (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: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -561.490004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.490004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.563768 (E_RNA) where: Base-Base interactions energy: -373.069 where: short stacking energy: -138.278 Base-Backbone interact. energy: -2.411 local terms energy: -187.083011 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -37.455 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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -508.002986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.002986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.672637 (E_RNA) where: Base-Base interactions energy: -326.945 where: short stacking energy: -138.700 Base-Backbone interact. energy: 0.201 local terms energy: -189.928939 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 8.670 (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: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -544.865595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.865595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.317209 (E_RNA) where: Base-Base interactions energy: -362.524 where: short stacking energy: -142.763 Base-Backbone interact. energy: -0.975 local terms energy: -185.817468 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 4.452 (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: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -496.294846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.294846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.499930 (E_RNA) where: Base-Base interactions energy: -328.331 where: short stacking energy: -141.140 Base-Backbone interact. energy: 0.744 local terms energy: -177.912301 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 9.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -767.094206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.094206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.124630 (E_RNA) where: Base-Base interactions energy: -523.548 where: short stacking energy: -217.381 Base-Backbone interact. energy: -0.673 local terms energy: -243.903635 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -60.830 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -771.093594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.093594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.270507 (E_RNA) where: Base-Base interactions energy: -530.777 where: short stacking energy: -218.439 Base-Backbone interact. energy: -0.033 local terms energy: -241.460467 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -63.154 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -636.145650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.145650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.592464 (E_RNA) where: Base-Base interactions energy: -431.514 where: short stacking energy: -177.590 Base-Backbone interact. energy: -0.196 local terms energy: -208.882010 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -540.757553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.757553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.671115 (E_RNA) where: Base-Base interactions energy: -348.229 where: short stacking energy: -156.014 Base-Backbone interact. energy: 0.146 local terms energy: -211.587143 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 18.914 (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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -606.536388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.536388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.765484 (E_RNA) where: Base-Base interactions energy: -414.055 where: short stacking energy: -188.830 Base-Backbone interact. energy: -1.866 local terms energy: -192.844092 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -579.342804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.342804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.539435 (E_RNA) where: Base-Base interactions energy: -388.582 where: short stacking energy: -183.237 Base-Backbone interact. energy: 0.537 local terms energy: -206.494396 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -55.989 Dist. restrs. and SS energy: 15.197 (S_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: 12 Temperature: 1.200000 Total energy: -541.432250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.432250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.305168 (E_RNA) where: Base-Base interactions energy: -346.951 where: short stacking energy: -154.429 Base-Backbone interact. energy: -1.059 local terms energy: -197.295386 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -538.817490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.817490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.008901 (E_RNA) where: Base-Base interactions energy: -372.678 where: short stacking energy: -154.350 Base-Backbone interact. energy: 5.595 local terms energy: -175.925840 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 4.191 (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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -536.031281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.031281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.383142 (E_RNA) where: Base-Base interactions energy: -363.976 where: short stacking energy: -151.858 Base-Backbone interact. energy: -1.211 local terms energy: -177.196267 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -505.820209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.820209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.239223 (E_RNA) where: Base-Base interactions energy: -322.414 where: short stacking energy: -137.552 Base-Backbone interact. energy: -0.550 local terms energy: -190.275490 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -784.553715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.553715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.808275 (E_RNA) where: Base-Base interactions energy: -533.121 where: short stacking energy: -219.920 Base-Backbone interact. energy: -0.392 local terms energy: -252.295330 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -68.263 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -753.220795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.220795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.364198 (E_RNA) where: Base-Base interactions energy: -526.542 where: short stacking energy: -221.837 Base-Backbone interact. energy: -1.431 local terms energy: -226.390526 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -60.985 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: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -657.944896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.944896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.436806 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -198.829 Base-Backbone interact. energy: -0.630 local terms energy: -231.082161 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -59.605 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -608.704794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.704794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.638169 (E_RNA) where: Base-Base interactions energy: -392.977 where: short stacking energy: -170.134 Base-Backbone interact. energy: -1.372 local terms energy: -217.289140 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -573.208979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.208979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.302891 (E_RNA) where: Base-Base interactions energy: -379.122 where: short stacking energy: -179.888 Base-Backbone interact. energy: 1.036 local terms energy: -214.217023 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 19.094 (S_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: 13 Temperature: 1.150000 Total energy: -575.847444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.847444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.897889 (E_RNA) where: Base-Base interactions energy: -373.619 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.321 local terms energy: -203.957915 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -44.661 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: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -543.045211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.045211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.802635 (E_RNA) where: Base-Base interactions energy: -369.939 where: short stacking energy: -151.579 Base-Backbone interact. energy: -0.236 local terms energy: -188.627243 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 15.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -577.350534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.350534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.641980 (E_RNA) where: Base-Base interactions energy: -390.148 where: short stacking energy: -169.722 Base-Backbone interact. energy: 0.173 local terms energy: -193.666471 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -510.140852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.140852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.377219 (E_RNA) where: Base-Base interactions energy: -347.552 where: short stacking energy: -143.120 Base-Backbone interact. energy: 0.296 local terms energy: -168.121019 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -36.382 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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -534.390296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.390296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.090777 (E_RNA) where: Base-Base interactions energy: -367.168 where: short stacking energy: -144.032 Base-Backbone interact. energy: -1.055 local terms energy: -171.867719 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -788.255585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.255585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.653437 (E_RNA) where: Base-Base interactions energy: -538.952 where: short stacking energy: -238.050 Base-Backbone interact. energy: -1.525 local terms energy: -248.176739 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -65.557 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: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -769.494687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.494687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.825322 (E_RNA) where: Base-Base interactions energy: -525.678 where: short stacking energy: -221.595 Base-Backbone interact. energy: -0.737 local terms energy: -243.409592 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -65.566 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: 14 Temperature: 1.000000 Total energy: -658.116942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.116942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.879094 (E_RNA) where: Base-Base interactions energy: -429.826 where: short stacking energy: -199.239 Base-Backbone interact. energy: -1.022 local terms energy: -231.030772 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -57.816 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: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -633.516830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.516830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.356688 (E_RNA) where: Base-Base interactions energy: -422.505 where: short stacking energy: -181.480 Base-Backbone interact. energy: 0.166 local terms energy: -215.017608 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -605.029605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.029605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.264378 (E_RNA) where: Base-Base interactions energy: -403.811 where: short stacking energy: -173.385 Base-Backbone interact. energy: 0.601 local terms energy: -204.054603 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -534.869423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.869423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.702447 (E_RNA) where: Base-Base interactions energy: -353.816 where: short stacking energy: -149.305 Base-Backbone interact. energy: 0.154 local terms energy: -197.040751 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 15.833 (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: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -595.143555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.143555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.683591 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -168.233 Base-Backbone interact. energy: 1.305 local terms energy: -213.777018 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -47.379 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: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -560.813989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.813989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.915962 (E_RNA) where: Base-Base interactions energy: -370.335 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.795 local terms energy: -195.785610 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -556.562838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.562838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.083470 (E_RNA) where: Base-Base interactions energy: -359.599 where: short stacking energy: -147.339 Base-Backbone interact. energy: -1.002 local terms energy: -202.482174 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -483.827035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.827035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.872307 (E_RNA) where: Base-Base interactions energy: -324.320 where: short stacking energy: -120.618 Base-Backbone interact. energy: 0.289 local terms energy: -165.841433 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 6.045 (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: 15 Temperature: 0.900000 Total energy: -784.476909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.476909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.232998 (E_RNA) where: Base-Base interactions energy: -548.290 where: short stacking energy: -227.521 Base-Backbone interact. energy: -0.845 local terms energy: -236.098517 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -65.094 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: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -795.646037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.646037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.419604 (E_RNA) where: Base-Base interactions energy: -547.107 where: short stacking energy: -229.049 Base-Backbone interact. energy: -0.023 local terms energy: -249.290285 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -73.351 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -665.328805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.328805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.298860 (E_RNA) where: Base-Base interactions energy: -443.551 where: short stacking energy: -215.023 Base-Backbone interact. energy: -0.505 local terms energy: -225.242717 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -60.433 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -633.307625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.307625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.703218 (E_RNA) where: Base-Base interactions energy: -438.086 where: short stacking energy: -180.280 Base-Backbone interact. energy: -0.025 local terms energy: -197.592291 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -54.474 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: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -610.689553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.689553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.243192 (E_RNA) where: Base-Base interactions energy: -404.400 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.379 local terms energy: -208.464013 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -40.984 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: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -632.688217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.688217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.631630 (E_RNA) where: Base-Base interactions energy: -431.985 where: short stacking energy: -182.858 Base-Backbone interact. energy: -1.440 local terms energy: -200.207170 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -52.423 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: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -507.738348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.738348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.445277 (E_RNA) where: Base-Base interactions energy: -345.841 where: short stacking energy: -142.184 Base-Backbone interact. energy: -1.109 local terms energy: -179.495979 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 18.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -592.126265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.126265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.833157 (E_RNA) where: Base-Base interactions energy: -395.103 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.043 local terms energy: -197.686980 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -51.587 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: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -533.907237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.907237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.369665 (E_RNA) where: Base-Base interactions energy: -366.530 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.527 local terms energy: -171.313376 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -513.109197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.109197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.794549 (E_RNA) where: Base-Base interactions energy: -355.790 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.136 local terms energy: -166.868329 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 9.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -807.429504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.429504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.523546 (E_RNA) where: Base-Base interactions energy: -552.557 where: short stacking energy: -226.333 Base-Backbone interact. energy: -1.901 local terms energy: -254.065639 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -70.987 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: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -766.725588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.725588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.424337 (E_RNA) where: Base-Base interactions energy: -525.146 where: short stacking energy: -218.702 Base-Backbone interact. energy: -0.349 local terms energy: -242.929647 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -71.904 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: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -661.739194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.739194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.718522 (E_RNA) where: Base-Base interactions energy: -439.471 where: short stacking energy: -185.507 Base-Backbone interact. energy: -1.499 local terms energy: -224.748169 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -53.958 Dist. restrs. and SS energy: 3.979 (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: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -618.942052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.942052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.752128 (E_RNA) where: Base-Base interactions energy: -394.373 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.910 local terms energy: -229.468633 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -54.403 Dist. restrs. and SS energy: 5.810 (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: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -654.017398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.017398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.049727 (E_RNA) where: Base-Base interactions energy: -450.373 where: short stacking energy: -184.265 Base-Backbone interact. energy: -1.998 local terms energy: -202.678533 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -53.668 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -604.865706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.112485 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -175.335 Base-Backbone interact. energy: -0.225 local terms energy: -206.031050 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -625.102172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.102172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.053074 (E_RNA) where: Base-Base interactions energy: -423.710 where: short stacking energy: -189.389 Base-Backbone interact. energy: -0.233 local terms energy: -202.110134 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -51.476 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: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -478.924161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.924161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.083357 (E_RNA) where: Base-Base interactions energy: -335.486 where: short stacking energy: -136.585 Base-Backbone interact. energy: -0.917 local terms energy: -167.679502 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 25.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -559.361170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.361170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.127192 (E_RNA) where: Base-Base interactions energy: -381.539 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.209 local terms energy: -181.378697 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 3.766 (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: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -542.602539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.602539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.781354 (E_RNA) where: Base-Base interactions energy: -361.841 where: short stacking energy: -165.205 Base-Backbone interact. energy: 3.879 local terms energy: -192.819862 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -49.171 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: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -812.260770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.260770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.468400 (E_RNA) where: Base-Base interactions energy: -571.671 where: short stacking energy: -233.506 Base-Backbone interact. energy: -1.254 local terms energy: -240.543356 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -59.995 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -774.390833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.390833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.157384 (E_RNA) where: Base-Base interactions energy: -541.569 where: short stacking energy: -220.523 Base-Backbone interact. energy: -1.130 local terms energy: -232.457781 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -64.650 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: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -654.749675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.749675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.151617 (E_RNA) where: Base-Base interactions energy: -442.728 where: short stacking energy: -186.195 Base-Backbone interact. energy: 0.270 local terms energy: -214.693910 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -689.585364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.585364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.265351 (E_RNA) where: Base-Base interactions energy: -459.089 where: short stacking energy: -216.829 Base-Backbone interact. energy: -0.134 local terms energy: -233.043208 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -61.857 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -598.782014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.782014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.518791 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -169.670 Base-Backbone interact. energy: -2.932 local terms energy: -216.248766 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -646.108424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.108424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.557692 (E_RNA) where: Base-Base interactions energy: -439.716 where: short stacking energy: -191.187 Base-Backbone interact. energy: -0.015 local terms energy: -207.826901 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -54.492 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -598.911509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.911509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.857913 (E_RNA) where: Base-Base interactions energy: -393.317 where: short stacking energy: -165.200 Base-Backbone interact. energy: 0.713 local terms energy: -208.253573 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -45.781 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: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -567.366697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.366697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.839885 (E_RNA) where: Base-Base interactions energy: -385.304 where: short stacking energy: -153.731 Base-Backbone interact. energy: -0.761 local terms energy: -182.774816 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -38.240 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: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -510.432748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.432748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.211249 (E_RNA) where: Base-Base interactions energy: -348.542 where: short stacking energy: -150.668 Base-Backbone interact. energy: -0.115 local terms energy: -178.554795 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 16.779 (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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -558.449321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.449321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.189148 (E_RNA) where: Base-Base interactions energy: -365.102 where: short stacking energy: -152.303 Base-Backbone interact. energy: -1.149 local terms energy: -194.937961 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.136 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: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -819.887508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.887508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.021413 (E_RNA) where: Base-Base interactions energy: -580.865 where: short stacking energy: -241.463 Base-Backbone interact. energy: -0.337 local terms energy: -239.819089 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -67.111 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -772.360718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.360718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.904945 (E_RNA) where: Base-Base interactions energy: -540.332 where: short stacking energy: -223.565 Base-Backbone interact. energy: -1.005 local terms energy: -232.567266 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -59.380 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -704.494973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.494973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.762274 (E_RNA) where: Base-Base interactions energy: -464.205 where: short stacking energy: -218.958 Base-Backbone interact. energy: -0.120 local terms energy: -242.437819 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -67.017 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: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -667.010804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.010804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.387978 (E_RNA) where: Base-Base interactions energy: -450.359 where: short stacking energy: -187.674 Base-Backbone interact. energy: -0.733 local terms energy: -218.296459 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -59.196 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: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -677.622983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.622983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.244499 (E_RNA) where: Base-Base interactions energy: -466.680 where: short stacking energy: -208.278 Base-Backbone interact. energy: -1.516 local terms energy: -210.049079 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -50.844 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: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -590.550347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.550347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.418776 (E_RNA) where: Base-Base interactions energy: -388.533 where: short stacking energy: -175.731 Base-Backbone interact. energy: -0.246 local terms energy: -206.640026 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -591.150688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.150688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.044833 (E_RNA) where: Base-Base interactions energy: -391.242 where: short stacking energy: -158.110 Base-Backbone interact. energy: 7.344 local terms energy: -210.147291 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -597.695103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.695103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.353162 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.479 local terms energy: -188.612566 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.411 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: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -595.624631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.624631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.686938 (E_RNA) where: Base-Base interactions energy: -396.947 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.674 local terms energy: -199.065297 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -44.908 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: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -472.408019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.408019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.411007 (E_RNA) where: Base-Base interactions energy: -328.864 where: short stacking energy: -143.040 Base-Backbone interact. energy: 2.472 local terms energy: -161.019203 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 15.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -825.315792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.315792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.780550 (E_RNA) where: Base-Base interactions energy: -579.991 where: short stacking energy: -223.856 Base-Backbone interact. energy: 1.942 local terms energy: -247.731493 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -67.199 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: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -784.555738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.555738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.369486 (E_RNA) where: Base-Base interactions energy: -545.731 where: short stacking energy: -223.680 Base-Backbone interact. energy: -1.252 local terms energy: -238.386725 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -67.442 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: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -711.795610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.795610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.520605 (E_RNA) where: Base-Base interactions energy: -478.404 where: short stacking energy: -204.761 Base-Backbone interact. energy: -1.116 local terms energy: -235.000078 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -65.438 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: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -721.471802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.471802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.375546 (E_RNA) where: Base-Base interactions energy: -487.417 where: short stacking energy: -217.229 Base-Backbone interact. energy: 0.794 local terms energy: -237.752041 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -64.758 Dist. restrs. and SS energy: 2.904 (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: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -676.049825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.049825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.424380 (E_RNA) where: Base-Base interactions energy: -470.509 where: short stacking energy: -199.980 Base-Backbone interact. energy: 1.944 local terms energy: -209.859479 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -60.645 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: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -615.479488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.479488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.939945 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.696 local terms energy: -197.550501 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -48.635 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: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -565.594046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.594046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.362885 (E_RNA) where: Base-Base interactions energy: -378.560 where: short stacking energy: -164.677 Base-Backbone interact. energy: -1.341 local terms energy: -189.462297 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 3.769 (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: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -618.481170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.481170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.476916 (E_RNA) where: Base-Base interactions energy: -412.262 where: short stacking energy: -187.995 Base-Backbone interact. energy: -0.890 local terms energy: -206.324985 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -52.185 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: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -606.207440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.207440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.607075 (E_RNA) where: Base-Base interactions energy: -398.089 where: short stacking energy: -181.424 Base-Backbone interact. energy: -1.489 local terms energy: -207.028786 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -52.226 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: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -493.367287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.367287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.540027 (E_RNA) where: Base-Base interactions energy: -322.429 where: short stacking energy: -135.332 Base-Backbone interact. energy: -0.594 local terms energy: -185.516724 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 15.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -839.266404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.266404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.515387 (E_RNA) where: Base-Base interactions energy: -588.247 where: short stacking energy: -229.638 Base-Backbone interact. energy: -1.594 local terms energy: -250.674390 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -66.401 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: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -777.333561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.333561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.242861 (E_RNA) where: Base-Base interactions energy: -538.635 where: short stacking energy: -222.674 Base-Backbone interact. energy: 1.068 local terms energy: -241.675573 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -73.118 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: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -702.706135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.706135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.340484 (E_RNA) where: Base-Base interactions energy: -478.287 where: short stacking energy: -205.198 Base-Backbone interact. energy: -0.342 local terms energy: -224.712136 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -63.373 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: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -701.751848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.751848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.438301 (E_RNA) where: Base-Base interactions energy: -478.368 where: short stacking energy: -218.687 Base-Backbone interact. energy: 0.742 local terms energy: -225.812442 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -61.397 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: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -632.249281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.249281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.088523 (E_RNA) where: Base-Base interactions energy: -413.226 where: short stacking energy: -187.702 Base-Backbone interact. energy: -2.127 local terms energy: -220.735333 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -700.216484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.216484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.902184 (E_RNA) where: Base-Base interactions energy: -485.936 where: short stacking energy: -196.088 Base-Backbone interact. energy: 0.437 local terms energy: -217.402707 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -61.330 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -616.142021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.142021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.343906 (E_RNA) where: Base-Base interactions energy: -412.596 where: short stacking energy: -175.146 Base-Backbone interact. energy: -0.064 local terms energy: -205.684221 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -561.195743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.195743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.725653 (E_RNA) where: Base-Base interactions energy: -367.930 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.179 local terms energy: -195.616429 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -51.107 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: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -600.526658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.526658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.334785 (E_RNA) where: Base-Base interactions energy: -401.273 where: short stacking energy: -179.157 Base-Backbone interact. energy: -0.050 local terms energy: -200.011646 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -52.673 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: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -463.033892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.033892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.498951 (E_RNA) where: Base-Base interactions energy: -307.984 where: short stacking energy: -141.558 Base-Backbone interact. energy: -0.955 local terms energy: -169.559428 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 15.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -825.694489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.694489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.430791 (E_RNA) where: Base-Base interactions energy: -576.936 where: short stacking energy: -225.833 Base-Backbone interact. energy: -1.123 local terms energy: -249.371333 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -69.373 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: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -772.403960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.403960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.741796 (E_RNA) where: Base-Base interactions energy: -536.739 where: short stacking energy: -217.655 Base-Backbone interact. energy: -1.870 local terms energy: -235.132909 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -64.265 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: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -684.591820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.591820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.567753 (E_RNA) where: Base-Base interactions energy: -475.214 where: short stacking energy: -195.365 Base-Backbone interact. energy: -1.680 local terms energy: -209.673133 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -51.862 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: 21 Temperature: 1.050000 Total energy: -685.912510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.912510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.334074 (E_RNA) where: Base-Base interactions energy: -444.506 where: short stacking energy: -193.538 Base-Backbone interact. energy: -0.615 local terms energy: -241.213458 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -62.571 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: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -631.045021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.045021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.247660 (E_RNA) where: Base-Base interactions energy: -410.654 where: short stacking energy: -198.230 Base-Backbone interact. energy: 2.516 local terms energy: -227.109838 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 4.203 (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: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -683.511621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.511621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.310070 (E_RNA) where: Base-Base interactions energy: -478.548 where: short stacking energy: -200.348 Base-Backbone interact. energy: 2.212 local terms energy: -208.974366 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -59.238 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: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -628.783360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.783360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.630013 (E_RNA) where: Base-Base interactions energy: -415.202 where: short stacking energy: -193.082 Base-Backbone interact. energy: -0.155 local terms energy: -214.272838 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -58.409 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: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -603.857593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.857593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.311349 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -177.814 Base-Backbone interact. energy: -0.418 local terms energy: -197.365207 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -532.632522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.632522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.578259 (E_RNA) where: Base-Base interactions energy: -342.784 where: short stacking energy: -146.436 Base-Backbone interact. energy: -0.903 local terms energy: -193.891291 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -463.339426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.339426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.657102 (E_RNA) where: Base-Base interactions energy: -314.489 where: short stacking energy: -137.344 Base-Backbone interact. energy: -1.093 local terms energy: -160.075616 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 12.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -843.509519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.509519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.066155 (E_RNA) where: Base-Base interactions energy: -589.313 where: short stacking energy: -223.351 Base-Backbone interact. energy: -0.780 local terms energy: -254.972772 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -70.272 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: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -769.168035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.168035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.309149 (E_RNA) where: Base-Base interactions energy: -521.432 where: short stacking energy: -232.900 Base-Backbone interact. energy: 0.570 local terms energy: -249.446421 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -71.188 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: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -747.433747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.433747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.292355 (E_RNA) where: Base-Base interactions energy: -506.974 where: short stacking energy: -220.493 Base-Backbone interact. energy: -1.169 local terms energy: -241.148913 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -62.964 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: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -690.968972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.968972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.514880 (E_RNA) where: Base-Base interactions energy: -458.638 where: short stacking energy: -189.794 Base-Backbone interact. energy: 1.169 local terms energy: -235.045403 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -57.424 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: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -691.371332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.371332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.011675 (E_RNA) where: Base-Base interactions energy: -488.493 where: short stacking energy: -177.980 Base-Backbone interact. energy: 0.234 local terms energy: -205.753002 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -60.054 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: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -600.395386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.395386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.653799 (E_RNA) where: Base-Base interactions energy: -407.796 where: short stacking energy: -184.442 Base-Backbone interact. energy: -0.292 local terms energy: -194.566027 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -639.263211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.263211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.626727 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -172.636 Base-Backbone interact. energy: 1.024 local terms energy: -210.372064 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -613.505828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.505828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.838203 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -168.695 Base-Backbone interact. energy: 1.786 local terms energy: -207.589677 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -54.777 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: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -553.836347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.836347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.659537 (E_RNA) where: Base-Base interactions energy: -372.331 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.987 local terms energy: -181.341634 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -44.443 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: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -489.806110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.806110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.322618 (E_RNA) where: Base-Base interactions energy: -332.693 where: short stacking energy: -140.158 Base-Backbone interact. energy: -0.318 local terms energy: -167.312004 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 10.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -844.297951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.297951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.319919 (E_RNA) where: Base-Base interactions energy: -592.288 where: short stacking energy: -236.725 Base-Backbone interact. energy: -1.570 local terms energy: -251.461185 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -68.481 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: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -760.214143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.214143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.541088 (E_RNA) where: Base-Base interactions energy: -510.143 where: short stacking energy: -222.498 Base-Backbone interact. energy: 1.029 local terms energy: -253.427294 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -67.841 Dist. restrs. and SS energy: 2.327 (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: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -753.579759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.579759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.441960 (E_RNA) where: Base-Base interactions energy: -505.404 where: short stacking energy: -215.793 Base-Backbone interact. energy: -0.988 local terms energy: -250.050059 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -60.671 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -65.770 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: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -681.277739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.277739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.233052 (E_RNA) where: Base-Base interactions energy: -453.360 where: short stacking energy: -195.004 Base-Backbone interact. energy: -0.063 local terms energy: -228.809809 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -54.382 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -690.985954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.985954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.415555 (E_RNA) where: Base-Base interactions energy: -485.218 where: short stacking energy: -186.943 Base-Backbone interact. energy: -1.099 local terms energy: -207.097996 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -53.196 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: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -657.703762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.703762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.680572 (E_RNA) where: Base-Base interactions energy: -437.032 where: short stacking energy: -189.839 Base-Backbone interact. energy: -1.412 local terms energy: -220.235635 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -56.168 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: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -586.640565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685737 (E_RNA) where: Base-Base interactions energy: -403.773 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.303 local terms energy: -183.609554 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -42.612 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: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -586.784313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.784313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.379701 (E_RNA) where: Base-Base interactions energy: -387.732 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.203 local terms energy: -199.444859 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -52.849 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: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -620.576544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.576544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.852092 (E_RNA) where: Base-Base interactions energy: -418.470 where: short stacking energy: -181.117 Base-Backbone interact. energy: -0.814 local terms energy: -204.567412 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -59.471 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -483.933992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.933992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.308720 (E_RNA) where: Base-Base interactions energy: -326.772 where: short stacking energy: -125.296 Base-Backbone interact. energy: -1.555 local terms energy: -157.981436 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -29.560 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: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -831.034912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.034912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.965479 (E_RNA) where: Base-Base interactions energy: -575.289 where: short stacking energy: -237.395 Base-Backbone interact. energy: -2.494 local terms energy: -255.181938 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -74.296 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -763.411943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.411943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.076625 (E_RNA) where: Base-Base interactions energy: -510.390 where: short stacking energy: -213.398 Base-Backbone interact. energy: -0.217 local terms energy: -254.469810 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -65.537 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: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -752.902940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.902940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.931975 (E_RNA) where: Base-Base interactions energy: -515.658 where: short stacking energy: -222.965 Base-Backbone interact. energy: 6.116 local terms energy: -244.389717 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -67.504 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: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -710.473305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.473305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.822983 (E_RNA) where: Base-Base interactions energy: -475.243 where: short stacking energy: -195.357 Base-Backbone interact. energy: -1.393 local terms energy: -236.186822 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -56.093 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: 24 Temperature: 1.100000 Total energy: -670.170954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.170954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.974734 (E_RNA) where: Base-Base interactions energy: -454.209 where: short stacking energy: -186.653 Base-Backbone interact. energy: -0.855 local terms energy: -221.910300 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -653.947448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.947448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.470239 (E_RNA) where: Base-Base interactions energy: -437.704 where: short stacking energy: -213.170 Base-Backbone interact. energy: 0.865 local terms energy: -218.630765 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -565.885887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.885887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.244405 (E_RNA) where: Base-Base interactions energy: -376.076 where: short stacking energy: -162.591 Base-Backbone interact. energy: 1.829 local terms energy: -192.996577 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -593.229522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.229522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.603435 (E_RNA) where: Base-Base interactions energy: -413.865 where: short stacking energy: -179.885 Base-Backbone interact. energy: -0.873 local terms energy: -178.865808 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -601.839008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.839008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.977213 (E_RNA) where: Base-Base interactions energy: -404.737 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.413 local terms energy: -197.827280 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -536.139191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.139191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.983674 (E_RNA) where: Base-Base interactions energy: -371.895 where: short stacking energy: -147.614 Base-Backbone interact. energy: 2.083 local terms energy: -167.170971 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -35.550 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: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -802.001030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.001030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.428855 (E_RNA) where: Base-Base interactions energy: -547.314 where: short stacking energy: -216.850 Base-Backbone interact. energy: -2.687 local terms energy: -254.427910 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -69.917 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: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -741.243748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.243748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.285509 (E_RNA) where: Base-Base interactions energy: -503.077 where: short stacking energy: -221.314 Base-Backbone interact. energy: -0.115 local terms energy: -240.093609 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -63.224 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: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -734.087489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.087489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.834833 (E_RNA) where: Base-Base interactions energy: -503.709 where: short stacking energy: -218.152 Base-Backbone interact. energy: -0.868 local terms energy: -231.258808 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -64.976 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: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -704.897058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.897058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.445145 (E_RNA) where: Base-Base interactions energy: -472.907 where: short stacking energy: -205.907 Base-Backbone interact. energy: -1.229 local terms energy: -231.309159 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -62.863 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -643.017339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.017339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.319476 (E_RNA) where: Base-Base interactions energy: -452.285 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.649 local terms energy: -192.385286 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -56.557 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: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -652.164191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.164191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.464506 (E_RNA) where: Base-Base interactions energy: -431.306 where: short stacking energy: -184.100 Base-Backbone interact. energy: -1.058 local terms energy: -221.099774 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -57.104 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: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -597.882634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.882634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.438551 (E_RNA) where: Base-Base interactions energy: -396.546 where: short stacking energy: -179.242 Base-Backbone interact. energy: 3.403 local terms energy: -206.295940 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -48.821 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: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -636.747774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.747774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.304854 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -193.504 Base-Backbone interact. energy: -2.667 local terms energy: -199.327945 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -51.206 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: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -607.326714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.326714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.670457 (E_RNA) where: Base-Base interactions energy: -408.155 where: short stacking energy: -176.500 Base-Backbone interact. energy: -0.469 local terms energy: -200.046471 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -538.515446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.515446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.231415 (E_RNA) where: Base-Base interactions energy: -374.896 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.680 local terms energy: -163.655963 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -33.473 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: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -800.372459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.372459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.830148 (E_RNA) where: Base-Base interactions energy: -540.481 where: short stacking energy: -219.472 Base-Backbone interact. energy: -1.047 local terms energy: -260.302532 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -68.735 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -771.543736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.543736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.098365 (E_RNA) where: Base-Base interactions energy: -528.355 where: short stacking energy: -217.756 Base-Backbone interact. energy: 0.843 local terms energy: -244.586200 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -62.758 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -741.112269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.112269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.366834 (E_RNA) where: Base-Base interactions energy: -495.101 where: short stacking energy: -216.751 Base-Backbone interact. energy: 0.919 local terms energy: -248.185071 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -68.884 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: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -681.413705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.413705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.519113 (E_RNA) where: Base-Base interactions energy: -463.516 where: short stacking energy: -207.431 Base-Backbone interact. energy: -0.651 local terms energy: -217.352493 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -60.081 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -651.467455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.467455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.346686 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -184.452 Base-Backbone interact. energy: -0.316 local terms energy: -216.725762 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -49.081 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: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -630.268483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.268483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.044714 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -176.626 Base-Backbone interact. energy: -1.476 local terms energy: -196.121106 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -634.645883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.645883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.683950 (E_RNA) where: Base-Base interactions energy: -425.269 where: short stacking energy: -193.194 Base-Backbone interact. energy: 0.672 local terms energy: -213.086790 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -58.708 Dist. restrs. and SS energy: 3.038 (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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -558.151982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.151982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.296530 (E_RNA) where: Base-Base interactions energy: -360.858 where: short stacking energy: -152.662 Base-Backbone interact. energy: 0.530 local terms energy: -200.968697 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -597.404579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.404579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.277363 (E_RNA) where: Base-Base interactions energy: -404.643 where: short stacking energy: -172.389 Base-Backbone interact. energy: -0.636 local terms energy: -192.998190 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -561.541287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.541287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.418146 (E_RNA) where: Base-Base interactions energy: -385.630 where: short stacking energy: -164.199 Base-Backbone interact. energy: -1.431 local terms energy: -175.356794 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -44.388 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: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -808.075917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.075917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.011895 (E_RNA) where: Base-Base interactions energy: -564.357 where: short stacking energy: -208.421 Base-Backbone interact. energy: -2.562 local terms energy: -243.093287 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -64.478 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: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -774.510407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.510407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.415048 (E_RNA) where: Base-Base interactions energy: -540.252 where: short stacking energy: -216.722 Base-Backbone interact. energy: -0.730 local terms energy: -234.432908 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -63.405 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: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -744.501824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.501824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.299295 (E_RNA) where: Base-Base interactions energy: -505.956 where: short stacking energy: -226.312 Base-Backbone interact. energy: 0.426 local terms energy: -239.769900 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -63.314 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -682.115637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.115637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.164942 (E_RNA) where: Base-Base interactions energy: -449.373 where: short stacking energy: -176.817 Base-Backbone interact. energy: -0.799 local terms energy: -234.992872 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -61.852 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -682.727259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.727259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.516346 (E_RNA) where: Base-Base interactions energy: -463.510 where: short stacking energy: -221.207 Base-Backbone interact. energy: 2.179 local terms energy: -222.185377 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -67.239 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: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -654.929601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.929601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.602004 (E_RNA) where: Base-Base interactions energy: -435.672 where: short stacking energy: -200.484 Base-Backbone interact. energy: 0.044 local terms energy: -220.973756 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -58.122 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: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -614.058368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.058368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.762822 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.041 local terms energy: -210.926018 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -54.857 Dist. restrs. and SS energy: 8.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -604.392581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.392581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.809396 (E_RNA) where: Base-Base interactions energy: -430.938 where: short stacking energy: -195.351 Base-Backbone interact. energy: 0.323 local terms energy: -174.194863 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -53.563 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -533.603814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.603814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.404794 (E_RNA) where: Base-Base interactions energy: -353.517 where: short stacking energy: -146.205 Base-Backbone interact. energy: -0.476 local terms energy: -184.411572 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -572.174134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.174134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.669697 (E_RNA) where: Base-Base interactions energy: -390.502 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.535 local terms energy: -182.632104 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -41.546 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: 28 Temperature: 0.900000 Total energy: -815.106998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.106998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.469835 (E_RNA) where: Base-Base interactions energy: -555.291 where: short stacking energy: -222.828 Base-Backbone interact. energy: -1.244 local terms energy: -258.934797 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -65.394 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -773.575598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.575598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.963184 (E_RNA) where: Base-Base interactions energy: -537.620 where: short stacking energy: -220.794 Base-Backbone interact. energy: -1.007 local terms energy: -235.336384 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -64.413 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -753.961336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.961336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.246004 (E_RNA) where: Base-Base interactions energy: -519.875 where: short stacking energy: -214.769 Base-Backbone interact. energy: -0.900 local terms energy: -233.471539 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -62.945 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -707.542527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.542527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.265984 (E_RNA) where: Base-Base interactions energy: -503.067 where: short stacking energy: -208.726 Base-Backbone interact. energy: -0.306 local terms energy: -205.892893 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -54.763 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -675.563170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.563170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.337917 (E_RNA) where: Base-Base interactions energy: -452.167 where: short stacking energy: -213.764 Base-Backbone interact. energy: -0.356 local terms energy: -223.815340 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -60.611 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: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -625.791283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.791283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.354756 (E_RNA) where: Base-Base interactions energy: -419.340 where: short stacking energy: -165.313 Base-Backbone interact. energy: 0.230 local terms energy: -208.243953 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -45.113 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: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -608.549535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.549535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.069138 (E_RNA) where: Base-Base interactions energy: -391.081 where: short stacking energy: -172.368 Base-Backbone interact. energy: -1.165 local terms energy: -216.822865 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -583.608993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.608993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.596066 (E_RNA) where: Base-Base interactions energy: -402.084 where: short stacking energy: -174.667 Base-Backbone interact. energy: -1.527 local terms energy: -184.985269 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 4.987 (S_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: 28 Temperature: 1.300000 Total energy: -590.674124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.674124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.551747 (E_RNA) where: Base-Base interactions energy: -385.497 where: short stacking energy: -182.511 Base-Backbone interact. energy: -0.930 local terms energy: -206.124860 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -51.464 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: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -532.448254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.448254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.962202 (E_RNA) where: Base-Base interactions energy: -364.686 where: short stacking energy: -149.892 Base-Backbone interact. energy: 0.102 local terms energy: -173.378513 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 5.514 (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: 29 Temperature: 0.900000 Total energy: -820.747703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.747703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.476674 (E_RNA) where: Base-Base interactions energy: -559.753 where: short stacking energy: -233.514 Base-Backbone interact. energy: -0.587 local terms energy: -261.135837 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -65.003 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: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -775.598863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.598863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.249572 (E_RNA) where: Base-Base interactions energy: -545.265 where: short stacking energy: -230.487 Base-Backbone interact. energy: -0.206 local terms energy: -230.779115 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -69.936 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: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -754.866743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.866743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.335164 (E_RNA) where: Base-Base interactions energy: -523.340 where: short stacking energy: -209.476 Base-Backbone interact. energy: -0.737 local terms energy: -231.257841 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -67.802 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -702.485623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.485623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.935576 (E_RNA) where: Base-Base interactions energy: -472.961 where: short stacking energy: -201.760 Base-Backbone interact. energy: -0.392 local terms energy: -229.582360 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -61.474 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: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -660.633286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.633286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.612740 (E_RNA) where: Base-Base interactions energy: -443.319 where: short stacking energy: -178.217 Base-Backbone interact. energy: -1.383 local terms energy: -216.910707 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -52.390 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: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -634.719722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.719722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.164698 (E_RNA) where: Base-Base interactions energy: -413.797 where: short stacking energy: -179.523 Base-Backbone interact. energy: 0.247 local terms energy: -221.614722 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -54.469 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: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -629.264345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.264345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.327940 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -177.409 Base-Backbone interact. energy: -0.925 local terms energy: -218.716215 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -586.352784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.352784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.984475 (E_RNA) where: Base-Base interactions energy: -388.842 where: short stacking energy: -178.276 Base-Backbone interact. energy: -0.444 local terms energy: -197.698935 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -568.916502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.916502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.130614 (E_RNA) where: Base-Base interactions energy: -379.469 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.194 local terms energy: -190.467900 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -56.338 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: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -522.077340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.077340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.081809 (E_RNA) where: Base-Base interactions energy: -349.193 where: short stacking energy: -135.877 Base-Backbone interact. energy: -0.544 local terms energy: -175.345158 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -800.340682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.340682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.475317 (E_RNA) where: Base-Base interactions energy: -556.091 where: short stacking energy: -228.001 Base-Backbone interact. energy: -1.137 local terms energy: -244.247580 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -68.694 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: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -785.814330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.814330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.315917 (E_RNA) where: Base-Base interactions energy: -528.175 where: short stacking energy: -219.328 Base-Backbone interact. energy: -2.297 local terms energy: -255.843700 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -69.739 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -718.982424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.982424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.068828 (E_RNA) where: Base-Base interactions energy: -487.893 where: short stacking energy: -215.077 Base-Backbone interact. energy: 4.412 local terms energy: -236.587919 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -66.027 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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -674.939212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.939212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.433999 (E_RNA) where: Base-Base interactions energy: -459.712 where: short stacking energy: -205.780 Base-Backbone interact. energy: -0.099 local terms energy: -218.623315 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -63.254 Dist. restrs. and SS energy: 3.495 (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: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -664.057561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.057561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.760233 (E_RNA) where: Base-Base interactions energy: -466.207 where: short stacking energy: -196.782 Base-Backbone interact. energy: 2.754 local terms energy: -201.306667 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -43.475 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: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -646.326550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.326550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.386723 (E_RNA) where: Base-Base interactions energy: -453.004 where: short stacking energy: -192.446 Base-Backbone interact. energy: -1.183 local terms energy: -193.199321 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -47.149 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: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -627.199572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.199572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.134488 (E_RNA) where: Base-Base interactions energy: -417.085 where: short stacking energy: -159.376 Base-Backbone interact. energy: 0.064 local terms energy: -211.113602 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -43.965 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: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -616.266591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.266591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.318805 (E_RNA) where: Base-Base interactions energy: -407.775 where: short stacking energy: -181.388 Base-Backbone interact. energy: -0.344 local terms energy: -209.199903 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -56.894 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: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -572.529766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.529766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.774681 (E_RNA) where: Base-Base interactions energy: -390.889 where: short stacking energy: -161.877 Base-Backbone interact. energy: 0.068 local terms energy: -182.953278 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -38.976 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: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -501.815335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.815335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.200770 (E_RNA) where: Base-Base interactions energy: -321.513 where: short stacking energy: -141.485 Base-Backbone interact. energy: -1.401 local terms energy: -188.286819 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 9.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -807.648185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.648185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.746154 (E_RNA) where: Base-Base interactions energy: -550.068 where: short stacking energy: -239.351 Base-Backbone interact. energy: -0.352 local terms energy: -258.326717 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -64.472 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -758.455564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.455564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.527986 (E_RNA) where: Base-Base interactions energy: -518.590 where: short stacking energy: -221.884 Base-Backbone interact. energy: -0.761 local terms energy: -240.176743 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -66.283 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: 31 Temperature: 1.000000 Total energy: -783.239539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.239539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.318724 (E_RNA) where: Base-Base interactions energy: -545.246 where: short stacking energy: -221.072 Base-Backbone interact. energy: -1.005 local terms energy: -238.067923 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -59.101 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: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -691.949928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.949928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.982432 (E_RNA) where: Base-Base interactions energy: -478.978 where: short stacking energy: -218.081 Base-Backbone interact. energy: 0.202 local terms energy: -214.206638 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -57.461 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -660.115627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.115627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.860609 (E_RNA) where: Base-Base interactions energy: -453.421 where: short stacking energy: -184.497 Base-Backbone interact. energy: 0.584 local terms energy: -208.024241 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -650.551827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.551827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.280087 (E_RNA) where: Base-Base interactions energy: -441.136 where: short stacking energy: -203.564 Base-Backbone interact. energy: -0.346 local terms energy: -211.798887 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -60.820 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: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -639.649443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.649443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.915392 (E_RNA) where: Base-Base interactions energy: -437.868 where: short stacking energy: -165.667 Base-Backbone interact. energy: 0.027 local terms energy: -203.074357 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -51.518 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: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -609.763511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.763511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.150149 (E_RNA) where: Base-Base interactions energy: -405.603 where: short stacking energy: -171.306 Base-Backbone interact. energy: 0.364 local terms energy: -205.910802 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -52.500 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: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -586.721321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.721321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.778942 (E_RNA) where: Base-Base interactions energy: -395.236 where: short stacking energy: -165.994 Base-Backbone interact. energy: 0.415 local terms energy: -193.957228 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -55.119 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: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -510.161605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.161605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.276419 (E_RNA) where: Base-Base interactions energy: -331.980 where: short stacking energy: -136.524 Base-Backbone interact. energy: 2.287 local terms energy: -191.583810 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 11.115 (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: 32 Temperature: 0.900000 Total energy: -804.500695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.500695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.903805 (E_RNA) where: Base-Base interactions energy: -548.027 where: short stacking energy: -215.250 Base-Backbone interact. energy: -0.905 local terms energy: -256.971556 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -65.282 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -751.650263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.650263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.401845 (E_RNA) where: Base-Base interactions energy: -501.495 where: short stacking energy: -223.508 Base-Backbone interact. energy: -0.232 local terms energy: -250.674930 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -40.033 tors. eta vs tors. theta energy: -72.638 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: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -791.131942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.131942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.232806 (E_RNA) where: Base-Base interactions energy: -538.939 where: short stacking energy: -213.105 Base-Backbone interact. energy: -1.606 local terms energy: -251.688255 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -64.178 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: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -685.238593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.238593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.929477 (E_RNA) where: Base-Base interactions energy: -458.306 where: short stacking energy: -197.598 Base-Backbone interact. energy: -0.051 local terms energy: -228.572655 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -58.587 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: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -681.634565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.634565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.360180 (E_RNA) where: Base-Base interactions energy: -450.987 where: short stacking energy: -178.374 Base-Backbone interact. energy: -0.718 local terms energy: -230.655739 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -56.834 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: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -649.155648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.155648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.604601 (E_RNA) where: Base-Base interactions energy: -446.859 where: short stacking energy: -168.784 Base-Backbone interact. energy: 1.911 local terms energy: -204.656079 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -622.331105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.331105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.106827 (E_RNA) where: Base-Base interactions energy: -401.592 where: short stacking energy: -172.832 Base-Backbone interact. energy: -1.080 local terms energy: -220.434723 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -49.798 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: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -610.464355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.464355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.340510 (E_RNA) where: Base-Base interactions energy: -413.757 where: short stacking energy: -175.466 Base-Backbone interact. energy: 2.863 local terms energy: -201.446412 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -58.589 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: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -634.298038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.298038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.424241 (E_RNA) where: Base-Base interactions energy: -424.982 where: short stacking energy: -177.677 Base-Backbone interact. energy: -0.539 local terms energy: -209.902523 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -62.160 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: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -484.806947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.806947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.510257 (E_RNA) where: Base-Base interactions energy: -322.956 where: short stacking energy: -139.889 Base-Backbone interact. energy: -1.717 local terms energy: -161.837064 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -38.646 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: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -805.032624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.032624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.028538 (E_RNA) where: Base-Base interactions energy: -557.646 where: short stacking energy: -221.747 Base-Backbone interact. energy: -0.286 local terms energy: -248.096575 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -62.342 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -786.305488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.305488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.557068 (E_RNA) where: Base-Base interactions energy: -542.721 where: short stacking energy: -215.724 Base-Backbone interact. energy: -0.502 local terms energy: -245.333974 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -41.155 tors. eta vs tors. theta energy: -65.102 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: 33 Temperature: 1.000000 Total energy: -729.840218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.840218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.618215 (E_RNA) where: Base-Base interactions energy: -483.793 where: short stacking energy: -220.015 Base-Backbone interact. energy: -1.116 local terms energy: -246.710041 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -71.255 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: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -686.758968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.758968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.229949 (E_RNA) where: Base-Base interactions energy: -455.213 where: short stacking energy: -189.897 Base-Backbone interact. energy: 1.052 local terms energy: -233.068391 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -59.977 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: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -652.195561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.195561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.468830 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -201.046 Base-Backbone interact. energy: -0.491 local terms energy: -227.790207 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -58.612 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: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -653.810596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.810596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.518337 (E_RNA) where: Base-Base interactions energy: -432.947 where: short stacking energy: -186.736 Base-Backbone interact. energy: -0.026 local terms energy: -222.545354 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -629.619093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.619093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.599474 (E_RNA) where: Base-Base interactions energy: -411.236 where: short stacking energy: -181.515 Base-Backbone interact. energy: 0.646 local terms energy: -220.009532 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -53.547 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: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -612.307445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.307445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.141001 (E_RNA) where: Base-Base interactions energy: -390.284 where: short stacking energy: -172.780 Base-Backbone interact. energy: 0.956 local terms energy: -223.813590 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -57.910 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: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -593.645322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.645322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.484198 (E_RNA) where: Base-Base interactions energy: -401.977 where: short stacking energy: -175.030 Base-Backbone interact. energy: -0.625 local terms energy: -191.881791 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -55.288 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: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -509.799311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.799311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.397095 (E_RNA) where: Base-Base interactions energy: -335.968 where: short stacking energy: -144.684 Base-Backbone interact. energy: -0.707 local terms energy: -179.722677 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 6.598 (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: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -818.224114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.224114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.387879 (E_RNA) where: Base-Base interactions energy: -555.126 where: short stacking energy: -225.269 Base-Backbone interact. energy: -0.271 local terms energy: -263.991207 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -67.660 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: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -802.172074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.172074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.146151 (E_RNA) where: Base-Base interactions energy: -555.933 where: short stacking energy: -218.626 Base-Backbone interact. energy: 0.598 local terms energy: -248.810595 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -61.181 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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -741.238862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.238862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.599891 (E_RNA) where: Base-Base interactions energy: -503.464 where: short stacking energy: -216.631 Base-Backbone interact. energy: -0.855 local terms energy: -239.280648 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -66.002 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: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -679.086907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.086907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.128473 (E_RNA) where: Base-Base interactions energy: -452.551 where: short stacking energy: -190.768 Base-Backbone interact. energy: 1.037 local terms energy: -228.615250 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -54.489 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: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -650.184793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.184793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.300501 (E_RNA) where: Base-Base interactions energy: -438.948 where: short stacking energy: -177.745 Base-Backbone interact. energy: -1.239 local terms energy: -211.113685 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -646.592241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.592241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.476169 (E_RNA) where: Base-Base interactions energy: -423.255 where: short stacking energy: -185.960 Base-Backbone interact. energy: -0.393 local terms energy: -224.827228 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -60.631 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -630.610657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.610657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.278862 (E_RNA) where: Base-Base interactions energy: -404.790 where: short stacking energy: -178.246 Base-Backbone interact. energy: -0.391 local terms energy: -226.098713 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -621.460843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.460843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.244063 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -171.219 Base-Backbone interact. energy: -1.487 local terms energy: -201.354447 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -47.929 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: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -597.245482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.245482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.538539 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -167.933 Base-Backbone interact. energy: 1.396 local terms energy: -195.840850 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -536.330285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.330285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.400518 (E_RNA) where: Base-Base interactions energy: -355.427 where: short stacking energy: -142.162 Base-Backbone interact. energy: -0.629 local terms energy: -186.344819 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -806.358704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.358704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.331106 (E_RNA) where: Base-Base interactions energy: -551.804 where: short stacking energy: -219.466 Base-Backbone interact. energy: -1.257 local terms energy: -255.270037 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -64.693 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: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -806.817114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.817114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.019833 (E_RNA) where: Base-Base interactions energy: -562.182 where: short stacking energy: -218.847 Base-Backbone interact. energy: -0.817 local terms energy: -244.020863 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -69.264 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -736.954475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.954475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.071245 (E_RNA) where: Base-Base interactions energy: -500.098 where: short stacking energy: -223.607 Base-Backbone interact. energy: -0.554 local terms energy: -237.418923 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -67.950 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -669.840614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.840614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.074719 (E_RNA) where: Base-Base interactions energy: -451.270 where: short stacking energy: -183.656 Base-Backbone interact. energy: -1.435 local terms energy: -218.369291 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -52.547 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: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -666.716748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.716748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.543488 (E_RNA) where: Base-Base interactions energy: -455.799 where: short stacking energy: -200.422 Base-Backbone interact. energy: -0.584 local terms energy: -211.160031 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -627.995250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.995250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.591416 (E_RNA) where: Base-Base interactions energy: -419.703 where: short stacking energy: -188.990 Base-Backbone interact. energy: -0.435 local terms energy: -208.453578 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -54.412 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: 35 Temperature: 1.200000 Total energy: -638.369344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.369344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.663045 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -186.296 Base-Backbone interact. energy: -0.515 local terms energy: -218.520638 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -57.580 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -603.792740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.792740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.135088 (E_RNA) where: Base-Base interactions energy: -409.571 where: short stacking energy: -175.184 Base-Backbone interact. energy: -1.167 local terms energy: -195.397651 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -52.416 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: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -591.493680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.493680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.616017 (E_RNA) where: Base-Base interactions energy: -405.862 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.013 local terms energy: -187.741157 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -520.578148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.578148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.210039 (E_RNA) where: Base-Base interactions energy: -351.588 where: short stacking energy: -143.782 Base-Backbone interact. energy: 3.708 local terms energy: -174.330430 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -38.537 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: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -815.426934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.426934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.903758 (E_RNA) where: Base-Base interactions energy: -563.740 where: short stacking energy: -229.885 Base-Backbone interact. energy: 1.170 local terms energy: -253.333995 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -66.709 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: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -771.384533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.384533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.329094 (E_RNA) where: Base-Base interactions energy: -538.423 where: short stacking energy: -221.805 Base-Backbone interact. energy: 0.413 local terms energy: -234.319833 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -65.603 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: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -716.723679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.723679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.011378 (E_RNA) where: Base-Base interactions energy: -488.031 where: short stacking energy: -201.414 Base-Backbone interact. energy: -0.451 local terms energy: -228.530130 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -58.731 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -678.019467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.019467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.792063 (E_RNA) where: Base-Base interactions energy: -461.417 where: short stacking energy: -173.614 Base-Backbone interact. energy: -0.712 local terms energy: -218.662725 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -56.507 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: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -662.631846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.631846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.328810 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -198.557 Base-Backbone interact. energy: -1.255 local terms energy: -220.586781 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -56.949 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -631.240452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.240452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.407612 (E_RNA) where: Base-Base interactions energy: -408.206 where: short stacking energy: -179.345 Base-Backbone interact. energy: -1.808 local terms energy: -222.393920 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -50.110 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: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -646.739574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.739574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.993417 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -193.311 Base-Backbone interact. energy: -2.182 local terms energy: -204.233007 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -610.471762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.471762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.902417 (E_RNA) where: Base-Base interactions energy: -419.922 where: short stacking energy: -177.081 Base-Backbone interact. energy: -2.442 local terms energy: -189.538411 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -43.184 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: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -605.079321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.079321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.771012 (E_RNA) where: Base-Base interactions energy: -417.985 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.233 local terms energy: -187.553494 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -48.814 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: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -524.928968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.928968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.201252 (E_RNA) where: Base-Base interactions energy: -367.318 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.220 local terms energy: -162.663507 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -816.756377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.756377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.266375 (E_RNA) where: Base-Base interactions energy: -563.778 where: short stacking energy: -233.242 Base-Backbone interact. energy: -0.823 local terms energy: -252.665358 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -69.492 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: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -784.322827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.322827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.957137 (E_RNA) where: Base-Base interactions energy: -536.184 where: short stacking energy: -216.400 Base-Backbone interact. energy: -0.134 local terms energy: -248.639690 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -63.745 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: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -727.417570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.417570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.574736 (E_RNA) where: Base-Base interactions energy: -500.778 where: short stacking energy: -219.996 Base-Backbone interact. energy: -1.220 local terms energy: -226.577029 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -68.600 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: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -710.131429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.131429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.032782 (E_RNA) where: Base-Base interactions energy: -480.063 where: short stacking energy: -205.450 Base-Backbone interact. energy: -0.316 local terms energy: -230.653663 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -63.134 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: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -692.192399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.192399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.318632 (E_RNA) where: Base-Base interactions energy: -468.365 where: short stacking energy: -176.131 Base-Backbone interact. energy: -1.554 local terms energy: -223.399631 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -650.410757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.410757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.666535 (E_RNA) where: Base-Base interactions energy: -426.614 where: short stacking energy: -186.051 Base-Backbone interact. energy: -0.466 local terms energy: -225.585774 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -55.995 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: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -623.859105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.859105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.880323 (E_RNA) where: Base-Base interactions energy: -409.766 where: short stacking energy: -180.557 Base-Backbone interact. energy: -0.863 local terms energy: -214.251567 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -48.798 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: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -609.479779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.479779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.226729 (E_RNA) where: Base-Base interactions energy: -416.309 where: short stacking energy: -187.945 Base-Backbone interact. energy: -0.281 local terms energy: -193.636737 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -599.493551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.493551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.856013 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -183.238 Base-Backbone interact. energy: 5.579 local terms energy: -183.883458 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -506.107043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.107043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.646206 (E_RNA) where: Base-Base interactions energy: -343.360 where: short stacking energy: -147.360 Base-Backbone interact. energy: -1.025 local terms energy: -170.261333 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. 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: -794.435956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.435956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.124569 (E_RNA) where: Base-Base interactions energy: -560.346 where: short stacking energy: -225.816 Base-Backbone interact. energy: -0.931 local terms energy: -233.847008 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -71.452 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -766.776822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.776822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.202796 (E_RNA) where: Base-Base interactions energy: -526.155 where: short stacking energy: -229.199 Base-Backbone interact. energy: -2.831 local terms energy: -238.216884 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -66.575 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: 38 Temperature: 1.000000 Total energy: -733.779662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.779662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.421468 (E_RNA) where: Base-Base interactions energy: -514.058 where: short stacking energy: -227.045 Base-Backbone interact. energy: -1.466 local terms energy: -219.897516 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -68.907 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: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -730.061755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.061755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.084281 (E_RNA) where: Base-Base interactions energy: -486.189 where: short stacking energy: -213.673 Base-Backbone interact. energy: -0.568 local terms energy: -244.327163 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -66.100 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -703.293685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.293685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.255004 (E_RNA) where: Base-Base interactions energy: -469.351 where: short stacking energy: -199.310 Base-Backbone interact. energy: -1.415 local terms energy: -233.488786 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -63.359 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -666.871312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.871312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.954225 (E_RNA) where: Base-Base interactions energy: -441.942 where: short stacking energy: -200.044 Base-Backbone interact. energy: 0.278 local terms energy: -226.289882 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -57.886 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: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -632.672249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.672249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.415846 (E_RNA) where: Base-Base interactions energy: -425.101 where: short stacking energy: -178.963 Base-Backbone interact. energy: 0.576 local terms energy: -209.890554 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -55.842 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: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -616.955146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.955146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.841529 (E_RNA) where: Base-Base interactions energy: -406.523 where: short stacking energy: -176.025 Base-Backbone interact. energy: 0.428 local terms energy: -211.746338 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -51.487 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: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -598.054065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.288964 (E_RNA) where: Base-Base interactions energy: -411.548 where: short stacking energy: -170.829 Base-Backbone interact. energy: -1.916 local terms energy: -184.825692 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -54.513 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -497.128250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.128250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.015849 (E_RNA) where: Base-Base interactions energy: -324.547 where: short stacking energy: -148.323 Base-Backbone interact. energy: -1.203 local terms energy: -182.265351 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 10.888 (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: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -817.517241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.517241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.569707 (E_RNA) where: Base-Base interactions energy: -565.904 where: short stacking energy: -217.937 Base-Backbone interact. energy: -1.679 local terms energy: -250.986897 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -70.385 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: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -774.093583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.093583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.019099 (E_RNA) where: Base-Base interactions energy: -520.811 where: short stacking energy: -221.863 Base-Backbone interact. energy: -1.947 local terms energy: -253.261438 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -66.038 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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -731.854878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.854878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.040145 (E_RNA) where: Base-Base interactions energy: -488.104 where: short stacking energy: -226.583 Base-Backbone interact. energy: -0.867 local terms energy: -245.069344 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -718.481158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.481158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.164128 (E_RNA) where: Base-Base interactions energy: -489.388 where: short stacking energy: -215.206 Base-Backbone interact. energy: -0.203 local terms energy: -229.572283 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -58.895 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -669.941832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.941832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.515807 (E_RNA) where: Base-Base interactions energy: -445.732 where: short stacking energy: -189.721 Base-Backbone interact. energy: -0.177 local terms energy: -226.607527 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -660.079830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.079830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.938049 (E_RNA) where: Base-Base interactions energy: -439.447 where: short stacking energy: -188.392 Base-Backbone interact. energy: -0.081 local terms energy: -221.410072 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -52.776 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: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -652.518645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.518645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.080445 (E_RNA) where: Base-Base interactions energy: -436.370 where: short stacking energy: -190.824 Base-Backbone interact. energy: -0.346 local terms energy: -217.364636 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -58.232 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: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -624.546399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.546399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.869485 (E_RNA) where: Base-Base interactions energy: -436.806 where: short stacking energy: -183.084 Base-Backbone interact. energy: -0.363 local terms energy: -189.701167 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.858 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: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -601.822677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.822677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.259514 (E_RNA) where: Base-Base interactions energy: -414.736 where: short stacking energy: -177.827 Base-Backbone interact. energy: -0.304 local terms energy: -188.219685 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -46.633 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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -512.613601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.613601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.675006 (E_RNA) where: Base-Base interactions energy: -355.845 where: short stacking energy: -158.897 Base-Backbone interact. energy: 0.245 local terms energy: -165.074424 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -796.998114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.998114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.616318 (E_RNA) where: Base-Base interactions energy: -540.039 where: short stacking energy: -234.656 Base-Backbone interact. energy: -0.311 local terms energy: -258.266589 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -75.360 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: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -821.045907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.045907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.612273 (E_RNA) where: Base-Base interactions energy: -572.409 where: short stacking energy: -231.359 Base-Backbone interact. energy: -0.346 local terms energy: -248.856812 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -69.842 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: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -732.422897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.422897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.942645 (E_RNA) where: Base-Base interactions energy: -493.003 where: short stacking energy: -201.888 Base-Backbone interact. energy: 0.096 local terms energy: -241.035692 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -57.905 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: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -683.459573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.459573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.368410 (E_RNA) where: Base-Base interactions energy: -471.577 where: short stacking energy: -198.450 Base-Backbone interact. energy: -0.052 local terms energy: -213.739601 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -55.840 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: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -667.085301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.085301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.497341 (E_RNA) where: Base-Base interactions energy: -434.542 where: short stacking energy: -195.229 Base-Backbone interact. energy: -0.815 local terms energy: -234.140228 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -61.223 Dist. restrs. and SS energy: 2.412 (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: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -660.535561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.535561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.806973 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -179.434 Base-Backbone interact. energy: -0.738 local terms energy: -234.232178 where: bonds (distance) C4'-P energy: -52.594 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -59.877 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: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -644.844660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.844660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.795750 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -192.763 Base-Backbone interact. energy: -0.757 local terms energy: -204.917507 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -61.477 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: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -614.046242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.046242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.361327 (E_RNA) where: Base-Base interactions energy: -416.928 where: short stacking energy: -180.087 Base-Backbone interact. energy: -1.444 local terms energy: -195.990057 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -49.971 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: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -585.045844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.045844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.950258 (E_RNA) where: Base-Base interactions energy: -387.355 where: short stacking energy: -174.572 Base-Backbone interact. energy: -0.997 local terms energy: -197.598692 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -54.277 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: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -510.079898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.079898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.109288 (E_RNA) where: Base-Base interactions energy: -336.966 where: short stacking energy: -123.695 Base-Backbone interact. energy: 0.598 local terms energy: -176.741406 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 3.029 (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: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -782.105885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.105885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.679827 (E_RNA) where: Base-Base interactions energy: -525.798 where: short stacking energy: -219.463 Base-Backbone interact. energy: 1.671 local terms energy: -259.552084 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -68.399 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: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -819.689548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.689548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.999899 (E_RNA) where: Base-Base interactions energy: -572.768 where: short stacking energy: -228.393 Base-Backbone interact. energy: -0.834 local terms energy: -246.398259 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -75.254 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -719.162559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.162559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.568188 (E_RNA) where: Base-Base interactions energy: -466.838 where: short stacking energy: -218.807 Base-Backbone interact. energy: -0.872 local terms energy: -252.858460 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -56.809 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -74.854 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: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -713.359407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.359407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.007934 (E_RNA) where: Base-Base interactions energy: -486.590 where: short stacking energy: -225.471 Base-Backbone interact. energy: -0.294 local terms energy: -227.124406 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -68.049 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: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -644.641127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.641127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.388566 (E_RNA) where: Base-Base interactions energy: -430.502 where: short stacking energy: -192.481 Base-Backbone interact. energy: -2.682 local terms energy: -212.204609 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -52.969 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: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -655.936027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.936027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.154302 (E_RNA) where: Base-Base interactions energy: -465.050 where: short stacking energy: -195.723 Base-Backbone interact. energy: 0.848 local terms energy: -193.952483 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -59.045 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -630.579020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.579020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.567691 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -190.328 Base-Backbone interact. energy: 0.103 local terms energy: -210.353469 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -55.321 Dist. restrs. and SS energy: 2.989 (S_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: 41 Temperature: 1.250000 Total energy: -605.457528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.457528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.855493 (E_RNA) where: Base-Base interactions energy: -415.878 where: short stacking energy: -176.478 Base-Backbone interact. energy: -0.094 local terms energy: -190.883120 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -42.506 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: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -614.252382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.252382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.466057 (E_RNA) where: Base-Base interactions energy: -409.180 where: short stacking energy: -167.699 Base-Backbone interact. energy: -1.114 local terms energy: -205.171497 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -47.757 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: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -537.546488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.546488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.291767 (E_RNA) where: Base-Base interactions energy: -363.737 where: short stacking energy: -148.628 Base-Backbone interact. energy: 1.110 local terms energy: -180.664983 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -829.603267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.603267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.994448 (E_RNA) where: Base-Base interactions energy: -580.988 where: short stacking energy: -225.462 Base-Backbone interact. energy: 0.425 local terms energy: -249.431512 where: bonds (distance) C4'-P energy: -55.956 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -67.872 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -768.096937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.096937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.276818 (E_RNA) where: Base-Base interactions energy: -523.506 where: short stacking energy: -232.830 Base-Backbone interact. energy: -0.099 local terms energy: -244.671754 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -740.497376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.497376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.197390 (E_RNA) where: Base-Base interactions energy: -492.987 where: short stacking energy: -208.180 Base-Backbone interact. energy: -0.255 local terms energy: -247.955004 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -71.470 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -714.023668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.023668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.833170 (E_RNA) where: Base-Base interactions energy: -478.561 where: short stacking energy: -213.667 Base-Backbone interact. energy: 0.157 local terms energy: -236.429812 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -68.217 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: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -674.287290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.287290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.152389 (E_RNA) where: Base-Base interactions energy: -452.598 where: short stacking energy: -193.019 Base-Backbone interact. energy: -0.861 local terms energy: -223.693086 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -633.327620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.327620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.317868 (E_RNA) where: Base-Base interactions energy: -410.215 where: short stacking energy: -194.309 Base-Backbone interact. energy: 0.044 local terms energy: -227.146915 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -61.610 Dist. restrs. and SS energy: 3.990 (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: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -644.150897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.150897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.379035 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -182.404 Base-Backbone interact. energy: -1.017 local terms energy: -214.036739 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -623.627010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.627010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.554135 (E_RNA) where: Base-Base interactions energy: -416.776 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.565 local terms energy: -207.213187 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -52.685 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: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -606.226741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.226741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.716664 (E_RNA) where: Base-Base interactions energy: -393.679 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.524 local terms energy: -212.514327 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -53.726 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -511.016122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.016122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.841321 (E_RNA) where: Base-Base interactions energy: -341.330 where: short stacking energy: -133.461 Base-Backbone interact. energy: -0.531 local terms energy: -175.980753 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -824.408537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.408537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.742900 (E_RNA) where: Base-Base interactions energy: -578.716 where: short stacking energy: -227.762 Base-Backbone interact. energy: -1.941 local terms energy: -244.086058 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -68.959 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -771.679737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.679737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.175466 (E_RNA) where: Base-Base interactions energy: -532.314 where: short stacking energy: -216.858 Base-Backbone interact. energy: 5.871 local terms energy: -245.733156 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -58.742 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: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -732.091516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.091516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.794870 (E_RNA) where: Base-Base interactions energy: -489.008 where: short stacking energy: -211.277 Base-Backbone interact. energy: 0.015 local terms energy: -243.802308 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -62.752 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -701.778393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.778393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.930422 (E_RNA) where: Base-Base interactions energy: -468.834 where: short stacking energy: -203.752 Base-Backbone interact. energy: -1.206 local terms energy: -232.891165 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -61.349 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: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -691.651605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.651605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.379216 (E_RNA) where: Base-Base interactions energy: -461.972 where: short stacking energy: -205.079 Base-Backbone interact. energy: -1.549 local terms energy: -229.858217 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -57.305 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: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -648.283332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.283332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.161857 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -183.461 Base-Backbone interact. energy: 1.570 local terms energy: -226.324749 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -53.954 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: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -603.461396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.461396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.534835 (E_RNA) where: Base-Base interactions energy: -402.589 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.500 local terms energy: -201.445821 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -606.446228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.446228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.449098 (E_RNA) where: Base-Base interactions energy: -405.464 where: short stacking energy: -170.345 Base-Backbone interact. energy: 0.139 local terms energy: -202.123791 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -53.624 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: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -581.843778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.843778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.758674 (E_RNA) where: Base-Base interactions energy: -397.154 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.878 local terms energy: -184.725889 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -43.866 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: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -534.722058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.722058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.567773 (E_RNA) where: Base-Base interactions energy: -361.055 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.839 local terms energy: -176.674304 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -821.201814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.201814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.456978 (E_RNA) where: Base-Base interactions energy: -582.141 where: short stacking energy: -224.664 Base-Backbone interact. energy: -1.737 local terms energy: -237.579074 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -63.900 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -748.187313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.187313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.759845 (E_RNA) where: Base-Base interactions energy: -519.236 where: short stacking energy: -219.514 Base-Backbone interact. energy: -0.092 local terms energy: -230.432180 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -56.550 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: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -719.847061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.847061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.102913 (E_RNA) where: Base-Base interactions energy: -483.295 where: short stacking energy: -210.522 Base-Backbone interact. energy: -1.838 local terms energy: -235.970066 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -59.680 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: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -720.787305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.787305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.673232 (E_RNA) where: Base-Base interactions energy: -493.664 where: short stacking energy: -212.600 Base-Backbone interact. energy: -0.830 local terms energy: -227.179556 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -71.719 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: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -664.331229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.331229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.470153 (E_RNA) where: Base-Base interactions energy: -440.473 where: short stacking energy: -184.247 Base-Backbone interact. energy: -0.745 local terms energy: -224.251813 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -55.691 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: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -664.554958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.554958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.227693 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -210.376 Base-Backbone interact. energy: 0.759 local terms energy: -230.803584 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -69.002 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -626.860380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.860380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.728982 (E_RNA) where: Base-Base interactions energy: -406.225 where: short stacking energy: -183.801 Base-Backbone interact. energy: -0.620 local terms energy: -220.884281 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -47.707 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: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -623.119196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.119196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.229283 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -176.603 Base-Backbone interact. energy: 0.354 local terms energy: -217.358886 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -56.865 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -551.711719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.711719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.704108 (E_RNA) where: Base-Base interactions energy: -367.180 where: short stacking energy: -154.267 Base-Backbone interact. energy: 1.126 local terms energy: -187.649842 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -41.916 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: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -553.324663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.324663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.992269 (E_RNA) where: Base-Base interactions energy: -356.582 where: short stacking energy: -145.733 Base-Backbone interact. energy: -1.074 local terms energy: -197.336115 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -45.242 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: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -825.847832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.847832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.428769 (E_RNA) where: Base-Base interactions energy: -576.457 where: short stacking energy: -229.852 Base-Backbone interact. energy: -1.720 local terms energy: -248.251261 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -69.586 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: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -711.747622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.747622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.650682 (E_RNA) where: Base-Base interactions energy: -465.296 where: short stacking energy: -217.009 Base-Backbone interact. energy: 4.559 local terms energy: -252.914078 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -57.703 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: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -745.759709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.759709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.701781 (E_RNA) where: Base-Base interactions energy: -512.607 where: short stacking energy: -197.865 Base-Backbone interact. energy: -1.558 local terms energy: -233.537092 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -61.656 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: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -718.995836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.995836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.287230 (E_RNA) where: Base-Base interactions energy: -493.131 where: short stacking energy: -215.038 Base-Backbone interact. energy: -2.190 local terms energy: -224.965284 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -60.296 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: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -701.173706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.173706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.014801 (E_RNA) where: Base-Base interactions energy: -462.847 where: short stacking energy: -188.433 Base-Backbone interact. energy: -0.727 local terms energy: -238.440760 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -56.697 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: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -663.453591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.453591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.712042 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -183.461 Base-Backbone interact. energy: -1.912 local terms energy: -224.339398 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -66.290 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -633.925328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.925328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.852749 (E_RNA) where: Base-Base interactions energy: -430.488 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.287 local terms energy: -205.078530 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -579.864072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.864072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.887871 (E_RNA) where: Base-Base interactions energy: -392.702 where: short stacking energy: -175.543 Base-Backbone interact. energy: 3.192 local terms energy: -191.377946 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -52.253 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: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -619.895210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.895210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.796733 (E_RNA) where: Base-Base interactions energy: -397.630 where: short stacking energy: -172.289 Base-Backbone interact. energy: -0.518 local terms energy: -222.649466 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -61.349 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: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -571.185130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.185130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.305855 (E_RNA) where: Base-Base interactions energy: -368.721 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.368 local terms energy: -203.217381 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -47.441 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: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -821.319973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.319973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.545928 (E_RNA) where: Base-Base interactions energy: -561.623 where: short stacking energy: -224.681 Base-Backbone interact. energy: 0.162 local terms energy: -261.084767 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -69.088 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: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -715.735762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.735762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.677361 (E_RNA) where: Base-Base interactions energy: -487.259 where: short stacking energy: -220.902 Base-Backbone interact. energy: -0.685 local terms energy: -228.732778 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -63.895 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: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -749.595235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.595235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.127400 (E_RNA) where: Base-Base interactions energy: -518.009 where: short stacking energy: -207.572 Base-Backbone interact. energy: 2.153 local terms energy: -234.271643 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -61.661 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: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -683.599178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.599178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.840406 (E_RNA) where: Base-Base interactions energy: -447.884 where: short stacking energy: -196.726 Base-Backbone interact. energy: -0.896 local terms energy: -236.060227 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -61.590 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: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -697.479326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.479326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.701430 (E_RNA) where: Base-Base interactions energy: -481.303 where: short stacking energy: -200.669 Base-Backbone interact. energy: -0.572 local terms energy: -215.825969 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -655.759098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.759098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.192146 (E_RNA) where: Base-Base interactions energy: -426.635 where: short stacking energy: -197.235 Base-Backbone interact. energy: -0.988 local terms energy: -229.569208 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -69.504 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: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -600.918214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.918214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.594109 (E_RNA) where: Base-Base interactions energy: -423.139 where: short stacking energy: -177.578 Base-Backbone interact. energy: -0.345 local terms energy: -180.109683 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -49.209 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: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -611.944722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.944722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.333629 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -183.233 Base-Backbone interact. energy: -0.523 local terms energy: -193.936317 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -53.043 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: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -601.963845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.963845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.996349 (E_RNA) where: Base-Base interactions energy: -402.029 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.339 local terms energy: -201.627884 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -46.463 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: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -582.584730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.584730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.124214 (E_RNA) where: Base-Base interactions energy: -382.779 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.933 local terms energy: -199.411690 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -50.726 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: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -816.254420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.254420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.545759 (E_RNA) where: Base-Base interactions energy: -561.982 where: short stacking energy: -231.389 Base-Backbone interact. energy: -1.794 local terms energy: -252.769406 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -63.461 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: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -756.495805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.495805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.957072 (E_RNA) where: Base-Base interactions energy: -511.643 where: short stacking energy: -216.687 Base-Backbone interact. energy: -0.174 local terms energy: -245.140150 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -69.221 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -703.120551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.120551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.638033 (E_RNA) where: Base-Base interactions energy: -459.321 where: short stacking energy: -205.733 Base-Backbone interact. energy: -1.682 local terms energy: -242.634223 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -64.558 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: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -680.969412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.969412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.340010 (E_RNA) where: Base-Base interactions energy: -443.545 where: short stacking energy: -202.833 Base-Backbone interact. energy: -0.466 local terms energy: -237.329605 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -62.995 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: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -667.146024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.146024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.732628 (E_RNA) where: Base-Base interactions energy: -459.232 where: short stacking energy: -188.930 Base-Backbone interact. energy: 0.174 local terms energy: -209.674242 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -55.288 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: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -666.161240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.161240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.521464 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -207.369 Base-Backbone interact. energy: 0.182 local terms energy: -224.898641 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -64.219 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: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -622.731479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.731479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.890156 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -182.432 Base-Backbone interact. energy: -0.098 local terms energy: -206.494632 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -59.927 Dist. restrs. and SS energy: 4.159 (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: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -607.208558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.208558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.903997 (E_RNA) where: Base-Base interactions energy: -406.546 where: short stacking energy: -174.833 Base-Backbone interact. energy: -0.737 local terms energy: -201.621740 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -51.458 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: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -609.838361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.838361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.800540 (E_RNA) where: Base-Base interactions energy: -415.838 where: short stacking energy: -175.697 Base-Backbone interact. energy: -1.026 local terms energy: -194.936940 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -582.791490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.791490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.133340 (E_RNA) where: Base-Base interactions energy: -411.450 where: short stacking energy: -174.898 Base-Backbone interact. energy: 2.067 local terms energy: -173.750102 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.243 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: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -809.112980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.112980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.467626 (E_RNA) where: Base-Base interactions energy: -568.337 where: short stacking energy: -227.558 Base-Backbone interact. energy: -2.889 local terms energy: -240.241807 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -67.277 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: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -760.841235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.841235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.692788 (E_RNA) where: Base-Base interactions energy: -506.474 where: short stacking energy: -222.079 Base-Backbone interact. energy: -0.914 local terms energy: -254.305057 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -63.601 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: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -679.790089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.790089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.288513 (E_RNA) where: Base-Base interactions energy: -454.316 where: short stacking energy: -189.630 Base-Backbone interact. energy: -0.419 local terms energy: -225.553207 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -57.860 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -694.111092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.111092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.535721 (E_RNA) where: Base-Base interactions energy: -461.119 where: short stacking energy: -204.144 Base-Backbone interact. energy: -0.394 local terms energy: -233.022152 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -66.007 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: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -677.569636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.569636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.225451 (E_RNA) where: Base-Base interactions energy: -445.793 where: short stacking energy: -208.097 Base-Backbone interact. energy: -0.417 local terms energy: -232.015595 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -660.776801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.776801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.986575 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -186.761 Base-Backbone interact. energy: -1.231 local terms energy: -226.551348 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -57.853 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -611.495368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.495368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.999364 (E_RNA) where: Base-Base interactions energy: -417.902 where: short stacking energy: -177.987 Base-Backbone interact. energy: -0.702 local terms energy: -195.395463 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -42.021 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: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -610.779711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.779711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.483179 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -163.101 Base-Backbone interact. energy: -1.473 local terms energy: -190.298177 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -570.033648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.033648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.806473 (E_RNA) where: Base-Base interactions energy: -382.451 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.537 local terms energy: -188.819264 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -45.206 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: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -592.138980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.138980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.951090 (E_RNA) where: Base-Base interactions energy: -383.556 where: short stacking energy: -159.786 Base-Backbone interact. energy: -1.052 local terms energy: -208.342605 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -48.959 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: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -827.393884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.393884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.765318 (E_RNA) where: Base-Base interactions energy: -579.478 where: short stacking energy: -234.690 Base-Backbone interact. energy: 0.590 local terms energy: -248.877453 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -69.751 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: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -762.697401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.697401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.128133 (E_RNA) where: Base-Base interactions energy: -518.990 where: short stacking energy: -216.518 Base-Backbone interact. energy: -0.253 local terms energy: -243.885664 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -67.657 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -688.896145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.896145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.462720 (E_RNA) where: Base-Base interactions energy: -459.469 where: short stacking energy: -187.170 Base-Backbone interact. energy: -0.934 local terms energy: -229.059420 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -54.416 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: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -686.525439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.525439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.368183 (E_RNA) where: Base-Base interactions energy: -445.236 where: short stacking energy: -202.204 Base-Backbone interact. energy: -0.884 local terms energy: -242.247533 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -55.944 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: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -687.690932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.690932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.331928 (E_RNA) where: Base-Base interactions energy: -460.100 where: short stacking energy: -196.693 Base-Backbone interact. energy: -0.872 local terms energy: -227.359886 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -57.831 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: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -656.163435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.163435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.218647 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -194.279 Base-Backbone interact. energy: -0.710 local terms energy: -215.634814 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -639.102701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.102701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.937485 (E_RNA) where: Base-Base interactions energy: -421.028 where: short stacking energy: -188.225 Base-Backbone interact. energy: 0.123 local terms energy: -220.031979 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -54.889 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: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -616.723424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.723424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.464762 (E_RNA) where: Base-Base interactions energy: -411.353 where: short stacking energy: -177.261 Base-Backbone interact. energy: -0.865 local terms energy: -205.246760 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -56.118 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -596.965657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.965657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.708042 (E_RNA) where: Base-Base interactions energy: -386.872 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.333 local terms energy: -210.503334 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -48.865 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: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -598.223776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.759964 (E_RNA) where: Base-Base interactions energy: -397.143 where: short stacking energy: -166.782 Base-Backbone interact. energy: 0.108 local terms energy: -203.725091 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -53.677 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: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -836.662723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.662723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.210917 (E_RNA) where: Base-Base interactions energy: -586.888 where: short stacking energy: -226.241 Base-Backbone interact. energy: -0.808 local terms energy: -250.514782 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -73.303 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -758.175641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.175641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.782311 (E_RNA) where: Base-Base interactions energy: -516.640 where: short stacking energy: -215.747 Base-Backbone interact. energy: -1.270 local terms energy: -240.871903 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -66.760 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -693.079138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.079138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.927757 (E_RNA) where: Base-Base interactions energy: -480.368 where: short stacking energy: -203.302 Base-Backbone interact. energy: -0.081 local terms energy: -214.479177 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -59.075 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -714.214993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.214993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.548900 (E_RNA) where: Base-Base interactions energy: -491.789 where: short stacking energy: -202.083 Base-Backbone interact. energy: -0.575 local terms energy: -222.184889 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -61.480 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -665.594522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.594522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.198033 (E_RNA) where: Base-Base interactions energy: -435.390 where: short stacking energy: -185.413 Base-Backbone interact. energy: -0.154 local terms energy: -230.654885 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -61.158 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -639.599465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.599465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.378684 (E_RNA) where: Base-Base interactions energy: -446.749 where: short stacking energy: -192.073 Base-Backbone interact. energy: -1.976 local terms energy: -191.653559 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -49.322 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: 50 Temperature: 1.200000 Total energy: -636.950796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.950796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.363640 (E_RNA) where: Base-Base interactions energy: -414.057 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.447 local terms energy: -223.859361 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -54.059 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: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -623.882037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.882037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.609919 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -190.972 Base-Backbone interact. energy: 0.100 local terms energy: -213.044013 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -59.813 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: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -592.912055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.912055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.244945 (E_RNA) where: Base-Base interactions energy: -395.265 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.585 local terms energy: -197.395297 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -593.771116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.771116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.080625 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -173.994 Base-Backbone interact. energy: 0.672 local terms energy: -191.600118 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -54.130 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -834.885085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.885085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.116676 (E_RNA) where: Base-Base interactions energy: -576.919 where: short stacking energy: -236.566 Base-Backbone interact. energy: -0.551 local terms energy: -258.646108 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -70.486 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: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -772.001332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.001332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.397126 (E_RNA) where: Base-Base interactions energy: -521.967 where: short stacking energy: -223.131 Base-Backbone interact. energy: -0.101 local terms energy: -250.328847 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -76.470 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -702.513034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.513034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.710938 (E_RNA) where: Base-Base interactions energy: -467.124 where: short stacking energy: -206.288 Base-Backbone interact. energy: -0.602 local terms energy: -236.984945 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -64.407 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: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -704.322630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.322630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.966005 (E_RNA) where: Base-Base interactions energy: -493.115 where: short stacking energy: -198.502 Base-Backbone interact. energy: 2.187 local terms energy: -215.038335 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -661.652638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.652638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.694406 (E_RNA) where: Base-Base interactions energy: -454.874 where: short stacking energy: -206.167 Base-Backbone interact. energy: -0.070 local terms energy: -207.749456 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -58.681 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: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -664.648999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.648999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.084504 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -195.492 Base-Backbone interact. energy: -1.145 local terms energy: -222.618609 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -54.431 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: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -623.544415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.544415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.019646 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -181.975 Base-Backbone interact. energy: -2.636 local terms energy: -218.082222 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -601.596738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.596738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.291371 (E_RNA) where: Base-Base interactions energy: -396.313 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.919 local terms energy: -207.059410 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -47.981 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -577.692719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.692719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.399504 (E_RNA) where: Base-Base interactions energy: -388.482 where: short stacking energy: -165.260 Base-Backbone interact. energy: 1.430 local terms energy: -193.347454 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -574.573128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.573128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.081722 (E_RNA) where: Base-Base interactions energy: -412.886 where: short stacking energy: -171.445 Base-Backbone interact. energy: -1.290 local terms energy: -160.905610 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -835.642110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.642110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.897428 (E_RNA) where: Base-Base interactions energy: -580.233 where: short stacking energy: -228.562 Base-Backbone interact. energy: -1.191 local terms energy: -255.473918 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -70.541 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -790.449565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.449565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.461287 (E_RNA) where: Base-Base interactions energy: -539.987 where: short stacking energy: -220.435 Base-Backbone interact. energy: 1.397 local terms energy: -252.871829 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -70.190 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: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -718.734756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.734756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.916030 (E_RNA) where: Base-Base interactions energy: -495.948 where: short stacking energy: -215.088 Base-Backbone interact. energy: -0.562 local terms energy: -222.405894 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -56.471 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -693.660798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.660798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.712115 (E_RNA) where: Base-Base interactions energy: -487.202 where: short stacking energy: -200.863 Base-Backbone interact. energy: -1.366 local terms energy: -207.144107 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -61.530 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: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -656.150879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.150879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.180874 (E_RNA) where: Base-Base interactions energy: -424.964 where: short stacking energy: -186.351 Base-Backbone interact. energy: -0.875 local terms energy: -231.340964 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -51.758 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: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -641.928740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.928740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.751186 (E_RNA) where: Base-Base interactions energy: -433.866 where: short stacking energy: -188.489 Base-Backbone interact. energy: -0.999 local terms energy: -207.886029 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -641.271332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.271332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.994881 (E_RNA) where: Base-Base interactions energy: -431.582 where: short stacking energy: -180.997 Base-Backbone interact. energy: -0.811 local terms energy: -209.601672 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -633.480771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.480771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.653745 (E_RNA) where: Base-Base interactions energy: -413.593 where: short stacking energy: -179.526 Base-Backbone interact. energy: 0.539 local terms energy: -221.599275 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -57.200 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -593.938878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.938878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.633168 (E_RNA) where: Base-Base interactions energy: -401.198 where: short stacking energy: -167.091 Base-Backbone interact. energy: -1.453 local terms energy: -191.981965 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -577.202561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.202561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.787269 (E_RNA) where: Base-Base interactions energy: -390.728 where: short stacking energy: -162.482 Base-Backbone interact. energy: 2.743 local terms energy: -189.802340 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -39.560 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: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -845.857121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.857121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.155523 (E_RNA) where: Base-Base interactions energy: -587.938 where: short stacking energy: -247.267 Base-Backbone interact. energy: -0.761 local terms energy: -258.456665 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -76.772 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: 53 Temperature: 0.950000 Total energy: -787.998468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.998468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.284446 (E_RNA) where: Base-Base interactions energy: -546.029 where: short stacking energy: -218.671 Base-Backbone interact. energy: -0.425 local terms energy: -241.830339 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -725.363121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.363121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.354660 (E_RNA) where: Base-Base interactions energy: -483.628 where: short stacking energy: -201.653 Base-Backbone interact. energy: -0.192 local terms energy: -242.534047 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -60.459 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: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -694.209640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.209640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.408380 (E_RNA) where: Base-Base interactions energy: -456.788 where: short stacking energy: -213.755 Base-Backbone interact. energy: -0.104 local terms energy: -238.516040 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -65.854 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -683.589521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.589521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.799800 (E_RNA) where: Base-Base interactions energy: -457.074 where: short stacking energy: -184.752 Base-Backbone interact. energy: -1.080 local terms energy: -226.646668 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -59.093 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -637.182064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.182064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.995064 (E_RNA) where: Base-Base interactions energy: -437.724 where: short stacking energy: -187.482 Base-Backbone interact. energy: -0.755 local terms energy: -200.516938 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -54.831 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: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -626.542659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.542659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.922926 (E_RNA) where: Base-Base interactions energy: -410.774 where: short stacking energy: -165.480 Base-Backbone interact. energy: -1.860 local terms energy: -215.289756 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -51.235 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: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -618.240660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.240660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.276901 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.163 local terms energy: -219.774580 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -613.003903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.003903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.254676 (E_RNA) where: Base-Base interactions energy: -416.949 where: short stacking energy: -179.854 Base-Backbone interact. energy: -1.084 local terms energy: -196.221194 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -46.365 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: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -590.139404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.139404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.586150 (E_RNA) where: Base-Base interactions energy: -405.173 where: short stacking energy: -184.930 Base-Backbone interact. energy: -0.950 local terms energy: -185.463512 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -831.990212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.990212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.643316 (E_RNA) where: Base-Base interactions energy: -583.062 where: short stacking energy: -218.185 Base-Backbone interact. energy: -1.283 local terms energy: -249.297614 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -72.328 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: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -788.956787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.956787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.723466 (E_RNA) where: Base-Base interactions energy: -539.532 where: short stacking energy: -227.404 Base-Backbone interact. energy: -1.096 local terms energy: -249.095597 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -77.030 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -695.087907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.087907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.326990 (E_RNA) where: Base-Base interactions energy: -445.537 where: short stacking energy: -202.449 Base-Backbone interact. energy: -0.205 local terms energy: -250.585691 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -66.510 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: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -694.372172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.372172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.992865 (E_RNA) where: Base-Base interactions energy: -471.050 where: short stacking energy: -196.338 Base-Backbone interact. energy: -0.847 local terms energy: -223.095718 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -58.589 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -690.044481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.044481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.869208 (E_RNA) where: Base-Base interactions energy: -480.121 where: short stacking energy: -206.241 Base-Backbone interact. energy: 0.313 local terms energy: -212.061412 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -64.712 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: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -650.030621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.030621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.880202 (E_RNA) where: Base-Base interactions energy: -440.309 where: short stacking energy: -195.204 Base-Backbone interact. energy: 1.171 local terms energy: -212.742432 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -53.400 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: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -641.013889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.013889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.772794 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -192.009 Base-Backbone interact. energy: -0.465 local terms energy: -203.579091 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -59.128 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -607.682150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.682150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.852505 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -188.857 Base-Backbone interact. energy: 0.157 local terms energy: -205.744531 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.395 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: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -607.670362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.670362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.499801 (E_RNA) where: Base-Base interactions energy: -412.884 where: short stacking energy: -170.793 Base-Backbone interact. energy: 0.718 local terms energy: -196.333428 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -582.484691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.484691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.065225 (E_RNA) where: Base-Base interactions energy: -386.303 where: short stacking energy: -169.210 Base-Backbone interact. energy: 0.395 local terms energy: -198.157236 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -830.317579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.317579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.056395 (E_RNA) where: Base-Base interactions energy: -566.170 where: short stacking energy: -242.519 Base-Backbone interact. energy: -0.691 local terms energy: -265.194846 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -78.261 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: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -802.662765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.662765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.991623 (E_RNA) where: Base-Base interactions energy: -540.433 where: short stacking energy: -240.148 Base-Backbone interact. energy: -1.326 local terms energy: -262.233145 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -56.652 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -72.504 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: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -696.192858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.192858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.970906 (E_RNA) where: Base-Base interactions energy: -463.369 where: short stacking energy: -215.355 Base-Backbone interact. energy: -0.517 local terms energy: -233.084797 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -60.882 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: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -666.122211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.122211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.169361 (E_RNA) where: Base-Base interactions energy: -433.709 where: short stacking energy: -195.094 Base-Backbone interact. energy: -0.178 local terms energy: -233.282473 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -62.032 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -684.382274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.382274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.221646 (E_RNA) where: Base-Base interactions energy: -460.397 where: short stacking energy: -182.076 Base-Backbone interact. energy: 1.071 local terms energy: -225.895082 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -663.495945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.495945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.649486 (E_RNA) where: Base-Base interactions energy: -446.136 where: short stacking energy: -197.000 Base-Backbone interact. energy: 1.223 local terms energy: -220.736154 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -60.481 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -639.612892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.612892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.905990 (E_RNA) where: Base-Base interactions energy: -410.502 where: short stacking energy: -177.325 Base-Backbone interact. energy: -0.401 local terms energy: -231.003634 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -64.278 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: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -621.040018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.040018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.902294 (E_RNA) where: Base-Base interactions energy: -415.125 where: short stacking energy: -189.131 Base-Backbone interact. energy: -0.466 local terms energy: -210.310836 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -54.814 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -589.783880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.783880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.306287 (E_RNA) where: Base-Base interactions energy: -397.688 where: short stacking energy: -176.236 Base-Backbone interact. energy: -0.042 local terms energy: -192.576081 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -57.222 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -586.421853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.421853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.761810 (E_RNA) where: Base-Base interactions energy: -393.975 where: short stacking energy: -163.213 Base-Backbone interact. energy: 1.094 local terms energy: -193.880256 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -45.237 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: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -831.520322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.520322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.496004 (E_RNA) where: Base-Base interactions energy: -571.805 where: short stacking energy: -248.114 Base-Backbone interact. energy: 2.694 local terms energy: -263.385215 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -51.351 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -73.178 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: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -788.655658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.655658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.427949 (E_RNA) where: Base-Base interactions energy: -535.325 where: short stacking energy: -237.458 Base-Backbone interact. energy: 1.351 local terms energy: -255.454698 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -77.790 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -756.289434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.289434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.312023 (E_RNA) where: Base-Base interactions energy: -522.076 where: short stacking energy: -227.637 Base-Backbone interact. energy: -0.618 local terms energy: -234.617892 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -68.142 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: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -660.945365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.945365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.788740 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -188.674 Base-Backbone interact. energy: -1.242 local terms energy: -229.375650 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -55.604 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: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -671.371616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.371616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.181379 (E_RNA) where: Base-Base interactions energy: -454.867 where: short stacking energy: -192.344 Base-Backbone interact. energy: -1.368 local terms energy: -215.945780 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -54.757 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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -691.566796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.566796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.161128 (E_RNA) where: Base-Base interactions energy: -467.658 where: short stacking energy: -192.262 Base-Backbone interact. energy: 0.852 local terms energy: -225.354642 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -61.535 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -657.592425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.592425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.298470 (E_RNA) where: Base-Base interactions energy: -430.523 where: short stacking energy: -176.694 Base-Backbone interact. energy: -0.262 local terms energy: -227.513522 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -60.805 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: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -596.297875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.297875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.822337 (E_RNA) where: Base-Base interactions energy: -382.959 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.662 local terms energy: -215.201338 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -52.178 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: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -600.869455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.869455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.896625 (E_RNA) where: Base-Base interactions energy: -394.527 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.353 local terms energy: -208.017106 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -48.435 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: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -585.423483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.423483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.036343 (E_RNA) where: Base-Base interactions energy: -386.145 where: short stacking energy: -157.897 Base-Backbone interact. energy: -1.435 local terms energy: -198.456449 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -50.586 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: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -835.310407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.310407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.627287 (E_RNA) where: Base-Base interactions energy: -581.999 where: short stacking energy: -241.944 Base-Backbone interact. energy: 0.429 local terms energy: -255.057411 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -71.386 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -778.587187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.587187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.599588 (E_RNA) where: Base-Base interactions energy: -529.035 where: short stacking energy: -235.704 Base-Backbone interact. energy: -0.807 local terms energy: -250.757229 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -70.278 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -722.927997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.927997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.321672 (E_RNA) where: Base-Base interactions energy: -477.042 where: short stacking energy: -215.796 Base-Backbone interact. energy: -1.174 local terms energy: -245.105731 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -67.734 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -681.812126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.812126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.897948 (E_RNA) where: Base-Base interactions energy: -464.546 where: short stacking energy: -188.347 Base-Backbone interact. energy: -1.012 local terms energy: -218.339922 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -50.677 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: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -651.471699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.471699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.934192 (E_RNA) where: Base-Base interactions energy: -440.677 where: short stacking energy: -194.565 Base-Backbone interact. energy: 0.024 local terms energy: -213.281208 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -665.862142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.862142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.191384 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -199.110 Base-Backbone interact. energy: -0.946 local terms energy: -234.184397 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -61.592 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: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -635.360042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.360042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.923688 (E_RNA) where: Base-Base interactions energy: -398.901 where: short stacking energy: -183.147 Base-Backbone interact. energy: -0.321 local terms energy: -236.702217 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -57.404 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -627.061866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.061866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.286498 (E_RNA) where: Base-Base interactions energy: -433.462 where: short stacking energy: -168.116 Base-Backbone interact. energy: -1.929 local terms energy: -192.896108 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -44.472 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: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -589.825916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.825916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437165 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -158.899 Base-Backbone interact. energy: 2.230 local terms energy: -199.949725 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.810 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: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -576.153254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.153254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.187636 (E_RNA) where: Base-Base interactions energy: -374.454 where: short stacking energy: -168.178 Base-Backbone interact. energy: 3.322 local terms energy: -207.055631 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -54.595 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: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -828.142965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.142965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.114086 (E_RNA) where: Base-Base interactions energy: -573.362 where: short stacking energy: -235.940 Base-Backbone interact. energy: -3.215 local terms energy: -252.537755 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -71.037 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -793.879586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.879586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.294412 (E_RNA) where: Base-Base interactions energy: -540.616 where: short stacking energy: -219.977 Base-Backbone interact. energy: -1.158 local terms energy: -254.520060 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -70.336 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: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -726.744768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.744768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.877299 (E_RNA) where: Base-Base interactions energy: -487.638 where: short stacking energy: -200.817 Base-Backbone interact. energy: -0.362 local terms energy: -239.877109 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -61.371 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -702.369169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.369169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.004279 (E_RNA) where: Base-Base interactions energy: -467.099 where: short stacking energy: -201.665 Base-Backbone interact. energy: -0.824 local terms energy: -236.081261 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -62.192 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: 58 Temperature: 1.100000 Total energy: -700.399486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.399486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.231224 (E_RNA) where: Base-Base interactions energy: -460.510 where: short stacking energy: -202.304 Base-Backbone interact. energy: -0.730 local terms energy: -241.991371 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -62.367 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -642.346465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.346465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.823958 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -186.754 Base-Backbone interact. energy: -0.705 local terms energy: -198.120910 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -49.964 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: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -626.115224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.115224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.231529 (E_RNA) where: Base-Base interactions energy: -407.703 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.872 local terms energy: -218.656851 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -56.119 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -589.805828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.805828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.730859 (E_RNA) where: Base-Base interactions energy: -392.961 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.536 local terms energy: -197.233744 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -38.042 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: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -595.616776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.616776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511284 (E_RNA) where: Base-Base interactions energy: -391.101 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.254 local terms energy: -205.156039 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -572.071759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.071759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.642087 (E_RNA) where: Base-Base interactions energy: -367.712 where: short stacking energy: -146.816 Base-Backbone interact. energy: -0.317 local terms energy: -204.612979 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -828.473029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.473029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.126598 (E_RNA) where: Base-Base interactions energy: -582.170 where: short stacking energy: -236.160 Base-Backbone interact. energy: 0.773 local terms energy: -247.729002 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -70.810 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: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -786.673164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.673164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.485947 (E_RNA) where: Base-Base interactions energy: -536.556 where: short stacking energy: -230.597 Base-Backbone interact. energy: 0.738 local terms energy: -251.667869 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -74.217 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: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -711.654430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.654430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.844186 (E_RNA) where: Base-Base interactions energy: -470.133 where: short stacking energy: -204.001 Base-Backbone interact. energy: -0.088 local terms energy: -243.623316 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -64.347 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: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -726.779100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.779100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.421762 (E_RNA) where: Base-Base interactions energy: -487.126 where: short stacking energy: -196.042 Base-Backbone interact. energy: -0.005 local terms energy: -240.290737 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -664.634326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.634326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.913604 (E_RNA) where: Base-Base interactions energy: -453.579 where: short stacking energy: -198.110 Base-Backbone interact. energy: -0.941 local terms energy: -212.393806 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -54.623 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: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -632.403458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.403458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.959140 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -188.141 Base-Backbone interact. energy: -0.815 local terms energy: -210.786452 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -55.658 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: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -625.209650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.209650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.553673 (E_RNA) where: Base-Base interactions energy: -420.005 where: short stacking energy: -177.217 Base-Backbone interact. energy: 0.755 local terms energy: -207.303726 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -51.485 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: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -624.714720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.714720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.517365 (E_RNA) where: Base-Base interactions energy: -413.768 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.166 local terms energy: -211.582546 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -605.560364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.560364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.650518 (E_RNA) where: Base-Base interactions energy: -394.741 where: short stacking energy: -178.873 Base-Backbone interact. energy: -0.200 local terms energy: -211.709377 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -569.406889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.406889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.144453 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.404 local terms energy: -188.271528 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -820.933197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.933197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.715446 (E_RNA) where: Base-Base interactions energy: -558.961 where: short stacking energy: -227.907 Base-Backbone interact. energy: -0.413 local terms energy: -262.341976 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -70.153 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -790.990109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.990109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.231735 (E_RNA) where: Base-Base interactions energy: -544.969 where: short stacking energy: -229.901 Base-Backbone interact. energy: -0.925 local terms energy: -246.337792 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -67.511 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: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -702.885741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.885741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.865528 (E_RNA) where: Base-Base interactions energy: -475.942 where: short stacking energy: -208.426 Base-Backbone interact. energy: -0.632 local terms energy: -228.291233 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -720.541702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.541702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.846757 (E_RNA) where: Base-Base interactions energy: -482.984 where: short stacking energy: -207.273 Base-Backbone interact. energy: -0.710 local terms energy: -237.153282 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -66.814 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -674.351097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.351097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.462975 (E_RNA) where: Base-Base interactions energy: -452.500 where: short stacking energy: -196.723 Base-Backbone interact. energy: -1.389 local terms energy: -221.573982 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -56.703 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: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -648.842848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.842848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.176862 (E_RNA) where: Base-Base interactions energy: -435.733 where: short stacking energy: -199.585 Base-Backbone interact. energy: -1.045 local terms energy: -213.398310 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -58.327 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -629.859887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.859887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.773353 (E_RNA) where: Base-Base interactions energy: -420.355 where: short stacking energy: -180.047 Base-Backbone interact. energy: 1.202 local terms energy: -211.620932 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -54.290 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: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -613.875197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.875197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.442800 (E_RNA) where: Base-Base interactions energy: -395.170 where: short stacking energy: -171.051 Base-Backbone interact. energy: 0.838 local terms energy: -220.110939 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -597.243592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.243592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.259139 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -158.102 Base-Backbone interact. energy: 0.634 local terms energy: -193.868121 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -46.913 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: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -578.150275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.150275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.268381 (E_RNA) where: Base-Base interactions energy: -380.895 where: short stacking energy: -161.400 Base-Backbone interact. energy: -1.859 local terms energy: -196.514892 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -819.266312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.266312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.775415 (E_RNA) where: Base-Base interactions energy: -582.202 where: short stacking energy: -237.919 Base-Backbone interact. energy: 2.088 local terms energy: -239.661459 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -69.612 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -791.851152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.851152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.951756 (E_RNA) where: Base-Base interactions energy: -533.139 where: short stacking energy: -231.904 Base-Backbone interact. energy: -1.036 local terms energy: -258.776714 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -77.433 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: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -712.068929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.068929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.743897 (E_RNA) where: Base-Base interactions energy: -467.178 where: short stacking energy: -213.367 Base-Backbone interact. energy: 1.236 local terms energy: -246.801930 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -58.437 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: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -688.047531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.047531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.617241 (E_RNA) where: Base-Base interactions energy: -453.586 where: short stacking energy: -188.875 Base-Backbone interact. energy: -0.566 local terms energy: -235.465385 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -62.099 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -718.113740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.113740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.074317 (E_RNA) where: Base-Base interactions energy: -480.022 where: short stacking energy: -204.724 Base-Backbone interact. energy: -1.371 local terms energy: -237.681557 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -663.166752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.166752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.902180 (E_RNA) where: Base-Base interactions energy: -442.050 where: short stacking energy: -186.596 Base-Backbone interact. energy: 1.750 local terms energy: -224.602288 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -55.899 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -629.921085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.921085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.842519 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -173.617 Base-Backbone interact. energy: -0.441 local terms energy: -204.983615 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -612.971385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.971385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.341783 (E_RNA) where: Base-Base interactions energy: -409.827 where: short stacking energy: -183.043 Base-Backbone interact. energy: 3.530 local terms energy: -209.044485 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -602.560304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.560304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.241712 (E_RNA) where: Base-Base interactions energy: -405.913 where: short stacking energy: -176.017 Base-Backbone interact. energy: -0.891 local terms energy: -198.438113 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -54.581 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: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -558.682391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.682391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.655523 (E_RNA) where: Base-Base interactions energy: -374.513 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.446 local terms energy: -185.696649 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -39.985 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: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -812.695607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.695607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.400327 (E_RNA) where: Base-Base interactions energy: -553.204 where: short stacking energy: -236.536 Base-Backbone interact. energy: -1.427 local terms energy: -259.768759 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -76.174 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: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -832.851437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.851437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.959237 (E_RNA) where: Base-Base interactions energy: -579.447 where: short stacking energy: -235.450 Base-Backbone interact. energy: -0.747 local terms energy: -254.765344 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -73.706 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: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -725.521781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.521781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.736717 (E_RNA) where: Base-Base interactions energy: -480.417 where: short stacking energy: -204.288 Base-Backbone interact. energy: -2.063 local terms energy: -243.257271 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -68.687 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -688.355644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.355644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.613219 (E_RNA) where: Base-Base interactions energy: -460.963 where: short stacking energy: -199.098 Base-Backbone interact. energy: -1.323 local terms energy: -226.326599 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -57.606 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -696.585261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.585261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.339090 (E_RNA) where: Base-Base interactions energy: -476.360 where: short stacking energy: -202.455 Base-Backbone interact. energy: -0.441 local terms energy: -221.537850 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -62.338 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -674.012682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.012682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.424732 (E_RNA) where: Base-Base interactions energy: -467.987 where: short stacking energy: -201.766 Base-Backbone interact. energy: -1.044 local terms energy: -205.393011 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -59.361 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: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -628.790285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.790285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.367547 (E_RNA) where: Base-Base interactions energy: -443.505 where: short stacking energy: -177.892 Base-Backbone interact. energy: 0.010 local terms energy: -186.872264 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -50.123 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: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -613.890319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.890319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.486205 (E_RNA) where: Base-Base interactions energy: -410.966 where: short stacking energy: -183.372 Base-Backbone interact. energy: -0.334 local terms energy: -203.186004 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -48.045 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: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -592.782428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.782428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.346884 (E_RNA) where: Base-Base interactions energy: -403.198 where: short stacking energy: -179.414 Base-Backbone interact. energy: -0.508 local terms energy: -190.640365 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -579.419387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.419387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.769480 (E_RNA) where: Base-Base interactions energy: -384.802 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.316 local terms energy: -194.651309 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -50.733 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: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -813.776010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.776010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.426066 (E_RNA) where: Base-Base interactions energy: -545.537 where: short stacking energy: -240.585 Base-Backbone interact. energy: -0.407 local terms energy: -269.482072 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -76.204 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: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -810.293289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.293289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.448159 (E_RNA) where: Base-Base interactions energy: -561.313 where: short stacking energy: -221.845 Base-Backbone interact. energy: -2.737 local terms energy: -247.398552 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -72.295 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -722.932935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.932935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.533300 (E_RNA) where: Base-Base interactions energy: -491.349 where: short stacking energy: -205.972 Base-Backbone interact. energy: -1.205 local terms energy: -230.979778 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -56.698 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -692.403390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.403390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.938724 (E_RNA) where: Base-Base interactions energy: -459.265 where: short stacking energy: -206.106 Base-Backbone interact. energy: 3.393 local terms energy: -237.066132 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -59.116 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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -675.083422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.083422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.066363 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -202.793 Base-Backbone interact. energy: -0.604 local terms energy: -233.889743 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -58.667 Dist. restrs. and SS energy: 2.983 (S_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: 63 Temperature: 1.150000 Total energy: -686.033577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.033577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.493979 (E_RNA) where: Base-Base interactions energy: -461.865 where: short stacking energy: -193.475 Base-Backbone interact. energy: -0.056 local terms energy: -225.572935 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -49.684 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: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -624.966624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.966624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.512967 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -179.282 Base-Backbone interact. energy: -0.714 local terms energy: -196.151167 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -45.636 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: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -614.145821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.145821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.542964 (E_RNA) where: Base-Base interactions energy: -412.181 where: short stacking energy: -190.499 Base-Backbone interact. energy: -0.633 local terms energy: -202.729619 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -50.010 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: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -593.125359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.125359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.533795 (E_RNA) where: Base-Base interactions energy: -391.747 where: short stacking energy: -151.178 Base-Backbone interact. energy: -1.138 local terms energy: -202.649339 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -582.786139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.786139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.289988 (E_RNA) where: Base-Base interactions energy: -387.544 where: short stacking energy: -172.558 Base-Backbone interact. energy: 1.412 local terms energy: -199.157172 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -46.356 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: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -821.927096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.927096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.492586 (E_RNA) where: Base-Base interactions energy: -555.676 where: short stacking energy: -232.583 Base-Backbone interact. energy: -0.475 local terms energy: -267.340962 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -71.565 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: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -805.014625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.014625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.755284 (E_RNA) where: Base-Base interactions energy: -550.472 where: short stacking energy: -222.075 Base-Backbone interact. energy: -5.788 local terms energy: -249.495161 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -71.921 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: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -707.109259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.109259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.972070 (E_RNA) where: Base-Base interactions energy: -478.558 where: short stacking energy: -203.403 Base-Backbone interact. energy: -2.209 local terms energy: -227.205072 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -56.994 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -734.304035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.304035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.476316 (E_RNA) where: Base-Base interactions energy: -507.234 where: short stacking energy: -214.016 Base-Backbone interact. energy: -1.262 local terms energy: -226.980487 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -63.321 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: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -700.346157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.346157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.906522 (E_RNA) where: Base-Base interactions energy: -472.911 where: short stacking energy: -206.082 Base-Backbone interact. energy: -0.127 local terms energy: -230.868297 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: 3.560 (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: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -655.925614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.925614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.642171 (E_RNA) where: Base-Base interactions energy: -432.736 where: short stacking energy: -191.307 Base-Backbone interact. energy: -1.366 local terms energy: -222.540153 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -62.837 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: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -623.959977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.959977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.665814 (E_RNA) where: Base-Base interactions energy: -414.536 where: short stacking energy: -176.310 Base-Backbone interact. energy: -0.689 local terms energy: -209.440410 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -51.120 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: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -618.740746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.740746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.004291 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -175.271 Base-Backbone interact. energy: -0.737 local terms energy: -199.601557 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -596.123234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.909959 (E_RNA) where: Base-Base interactions energy: -409.683 where: short stacking energy: -153.810 Base-Backbone interact. energy: 0.756 local terms energy: -187.982678 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -39.644 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: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -571.295486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.295486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.146504 (E_RNA) where: Base-Base interactions energy: -390.484 where: short stacking energy: -148.680 Base-Backbone interact. energy: -0.687 local terms energy: -181.975915 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -809.830961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.830961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.696259 (E_RNA) where: Base-Base interactions energy: -547.946 where: short stacking energy: -226.396 Base-Backbone interact. energy: -1.398 local terms energy: -261.352186 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -74.732 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -804.133544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.133544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.229370 (E_RNA) where: Base-Base interactions energy: -558.958 where: short stacking energy: -233.518 Base-Backbone interact. energy: 0.419 local terms energy: -246.690335 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -72.558 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -738.899775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.899775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.524754 (E_RNA) where: Base-Base interactions energy: -503.881 where: short stacking energy: -209.317 Base-Backbone interact. energy: -1.316 local terms energy: -234.328487 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -60.582 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -715.126485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.126485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.244992 (E_RNA) where: Base-Base interactions energy: -473.669 where: short stacking energy: -216.325 Base-Backbone interact. energy: -1.371 local terms energy: -241.205091 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -65.781 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: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -689.881601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.881601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.595479 (E_RNA) where: Base-Base interactions energy: -476.717 where: short stacking energy: -194.162 Base-Backbone interact. energy: -1.255 local terms energy: -212.623443 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -61.883 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: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -643.966617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.966617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.916331 (E_RNA) where: Base-Base interactions energy: -425.138 where: short stacking energy: -193.412 Base-Backbone interact. energy: -0.292 local terms energy: -219.485715 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -52.959 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: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -651.758179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.758179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.498555 (E_RNA) where: Base-Base interactions energy: -442.485 where: short stacking energy: -209.171 Base-Backbone interact. energy: 0.254 local terms energy: -210.267571 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -59.408 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: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -605.863361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.863361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.030651 (E_RNA) where: Base-Base interactions energy: -394.556 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.502 local terms energy: -211.972853 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -583.046926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.046926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.682112 (E_RNA) where: Base-Base interactions energy: -381.357 where: short stacking energy: -172.013 Base-Backbone interact. energy: 0.267 local terms energy: -202.591992 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -50.365 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: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -565.879811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.879811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.023324 (E_RNA) where: Base-Base interactions energy: -381.338 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.953 local terms energy: -184.731725 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -804.136177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.136177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.313225 (E_RNA) where: Base-Base interactions energy: -548.662 where: short stacking energy: -228.459 Base-Backbone interact. energy: -2.022 local terms energy: -254.629633 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -71.617 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: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -797.184835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.184835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.667884 (E_RNA) where: Base-Base interactions energy: -550.589 where: short stacking energy: -230.393 Base-Backbone interact. energy: -1.774 local terms energy: -246.304928 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -73.566 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: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -756.484602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.484602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.852870 (E_RNA) where: Base-Base interactions energy: -526.579 where: short stacking energy: -209.347 Base-Backbone interact. energy: 0.848 local terms energy: -232.122686 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -714.006354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.006354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.641744 (E_RNA) where: Base-Base interactions energy: -489.670 where: short stacking energy: -204.879 Base-Backbone interact. energy: -0.727 local terms energy: -225.244799 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -65.360 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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -665.654926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.654926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.595920 (E_RNA) where: Base-Base interactions energy: -447.661 where: short stacking energy: -186.451 Base-Backbone interact. energy: -1.788 local terms energy: -217.146707 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -60.394 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: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -688.362749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.362749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.662085 (E_RNA) where: Base-Base interactions energy: -486.642 where: short stacking energy: -197.526 Base-Backbone interact. energy: -0.092 local terms energy: -202.927719 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -50.862 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: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -608.896630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.896630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.106382 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -184.449 Base-Backbone interact. energy: 0.653 local terms energy: -193.842139 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -42.559 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: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -610.504702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.504702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.052723 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -175.157 Base-Backbone interact. energy: -1.265 local terms energy: -187.011893 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -42.587 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: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -586.148190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.148190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.421461 (E_RNA) where: Base-Base interactions energy: -383.586 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.731 local terms energy: -204.104496 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -43.087 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: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -566.989811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.989811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013200 (E_RNA) where: Base-Base interactions energy: -382.301 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.110 local terms energy: -186.602427 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -811.537916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.537916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.221484 (E_RNA) where: Base-Base interactions energy: -547.296 where: short stacking energy: -236.136 Base-Backbone interact. energy: -1.812 local terms energy: -263.113841 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -42.261 tors. eta vs tors. theta energy: -76.040 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -837.588277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.588277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.218954 (E_RNA) where: Base-Base interactions energy: -580.125 where: short stacking energy: -239.070 Base-Backbone interact. energy: -1.573 local terms energy: -257.520847 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -69.835 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: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -727.787929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.787929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.033100 (E_RNA) where: Base-Base interactions energy: -478.569 where: short stacking energy: -209.589 Base-Backbone interact. energy: -0.361 local terms energy: -249.103401 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -65.531 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -723.360639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.360639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.287078 (E_RNA) where: Base-Base interactions energy: -490.078 where: short stacking energy: -220.529 Base-Backbone interact. energy: -0.113 local terms energy: -235.095404 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -65.417 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: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -663.336805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.336805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.603262 (E_RNA) where: Base-Base interactions energy: -436.525 where: short stacking energy: -189.093 Base-Backbone interact. energy: 0.669 local terms energy: -227.747230 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -56.015 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -699.722800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.722800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.959209 (E_RNA) where: Base-Base interactions energy: -475.109 where: short stacking energy: -199.066 Base-Backbone interact. energy: -0.428 local terms energy: -227.422139 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -61.031 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -634.784472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.784472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.223220 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -186.100 Base-Backbone interact. energy: -0.332 local terms energy: -208.641155 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -54.941 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: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -589.048745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.048745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.630383 (E_RNA) where: Base-Base interactions energy: -375.311 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.823 local terms energy: -213.496174 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -597.980484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.980484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.022437 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -182.031 Base-Backbone interact. energy: 0.893 local terms energy: -181.350391 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -42.850 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: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -560.449251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.449251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.372323 (E_RNA) where: Base-Base interactions energy: -394.138 where: short stacking energy: -171.889 Base-Backbone interact. energy: 4.048 local terms energy: -172.282745 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -40.485 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: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -827.372002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.372002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.553515 (E_RNA) where: Base-Base interactions energy: -582.230 where: short stacking energy: -223.568 Base-Backbone interact. energy: -0.935 local terms energy: -244.388954 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -65.276 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -795.117652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.117652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.594170 (E_RNA) where: Base-Base interactions energy: -538.910 where: short stacking energy: -236.773 Base-Backbone interact. energy: -0.064 local terms energy: -256.619741 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -52.288 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -71.072 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -724.053306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.053306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.242717 (E_RNA) where: Base-Base interactions energy: -492.240 where: short stacking energy: -225.530 Base-Backbone interact. energy: -1.735 local terms energy: -230.267796 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -64.968 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -709.493833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.493833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.819433 (E_RNA) where: Base-Base interactions energy: -469.930 where: short stacking energy: -201.904 Base-Backbone interact. energy: -0.539 local terms energy: -241.351049 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -69.794 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: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -699.068876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.068876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.811226 (E_RNA) where: Base-Base interactions energy: -474.186 where: short stacking energy: -206.742 Base-Backbone interact. energy: 0.953 local terms energy: -227.577810 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -60.768 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -651.519433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.519433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.041453 (E_RNA) where: Base-Base interactions energy: -438.674 where: short stacking energy: -209.706 Base-Backbone interact. energy: -0.816 local terms energy: -213.551287 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -65.289 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: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -625.869428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.869428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.995379 (E_RNA) where: Base-Base interactions energy: -421.251 where: short stacking energy: -190.115 Base-Backbone interact. energy: -0.214 local terms energy: -206.530278 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -54.109 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: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -613.932080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.932080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.010918 (E_RNA) where: Base-Base interactions energy: -415.136 where: short stacking energy: -172.430 Base-Backbone interact. energy: 2.631 local terms energy: -204.506442 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -567.138284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.138284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.583747 (E_RNA) where: Base-Base interactions energy: -383.770 where: short stacking energy: -165.739 Base-Backbone interact. energy: -1.821 local terms energy: -183.991869 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -37.081 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: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -569.808628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.808628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.355938 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.091 local terms energy: -179.836800 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -830.565878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.565878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.070482 (E_RNA) where: Base-Base interactions energy: -573.998 where: short stacking energy: -254.603 Base-Backbone interact. energy: -1.766 local terms energy: -255.306692 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -74.353 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: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -788.674959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.674959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.402103 (E_RNA) where: Base-Base interactions energy: -541.800 where: short stacking energy: -234.312 Base-Backbone interact. energy: -0.192 local terms energy: -247.410965 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -73.055 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -711.493260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.493260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.747311 (E_RNA) where: Base-Base interactions energy: -475.969 where: short stacking energy: -224.455 Base-Backbone interact. energy: -0.749 local terms energy: -235.028742 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -71.858 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -683.628272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.628272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.705364 (E_RNA) where: Base-Base interactions energy: -438.185 where: short stacking energy: -204.214 Base-Backbone interact. energy: -0.059 local terms energy: -246.460939 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -67.889 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -690.356370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.356370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.389260 (E_RNA) where: Base-Base interactions energy: -458.515 where: short stacking energy: -202.572 Base-Backbone interact. energy: 0.205 local terms energy: -234.078892 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -63.601 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: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -650.482581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.482581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.034947 (E_RNA) where: Base-Base interactions energy: -426.393 where: short stacking energy: -185.317 Base-Backbone interact. energy: -0.482 local terms energy: -225.159686 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -617.229128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.229128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.522725 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -175.099 Base-Backbone interact. energy: 0.091 local terms energy: -197.621863 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -594.631190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.631190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.397538 (E_RNA) where: Base-Base interactions energy: -411.780 where: short stacking energy: -179.025 Base-Backbone interact. energy: -0.362 local terms energy: -183.255412 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -585.024937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.024937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.969405 (E_RNA) where: Base-Base interactions energy: -401.183 where: short stacking energy: -165.501 Base-Backbone interact. energy: 0.480 local terms energy: -185.265995 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -56.943 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -567.889336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.889336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.707785 (E_RNA) where: Base-Base interactions energy: -378.776 where: short stacking energy: -170.668 Base-Backbone interact. energy: 1.325 local terms energy: -193.256720 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -52.697 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: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -838.736450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.736450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.010037 (E_RNA) where: Base-Base interactions energy: -583.427 where: short stacking energy: -239.499 Base-Backbone interact. energy: -1.103 local terms energy: -254.479391 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -78.078 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: 70 Temperature: 0.950000 Total energy: -795.053973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.053973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.522442 (E_RNA) where: Base-Base interactions energy: -550.474 where: short stacking energy: -244.174 Base-Backbone interact. energy: -0.854 local terms energy: -245.194518 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -71.407 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: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -715.916309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.916309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.184443 (E_RNA) where: Base-Base interactions energy: -472.867 where: short stacking energy: -210.983 Base-Backbone interact. energy: -0.374 local terms energy: -242.944202 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -65.037 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -678.965324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.965324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.018708 (E_RNA) where: Base-Base interactions energy: -440.882 where: short stacking energy: -194.760 Base-Backbone interact. energy: -0.201 local terms energy: -238.935586 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -64.466 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: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -668.214167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.214167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.460846 (E_RNA) where: Base-Base interactions energy: -449.058 where: short stacking energy: -194.838 Base-Backbone interact. energy: -0.517 local terms energy: -218.886282 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -54.360 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -664.219418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.219418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.938584 (E_RNA) where: Base-Base interactions energy: -447.732 where: short stacking energy: -186.521 Base-Backbone interact. energy: -1.086 local terms energy: -216.121123 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -624.927192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.927192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.633569 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.383 local terms energy: -226.767789 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -47.840 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: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -624.516027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.516027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.066690 (E_RNA) where: Base-Base interactions energy: -417.095 where: short stacking energy: -179.348 Base-Backbone interact. energy: -0.394 local terms energy: -207.577452 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -58.394 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -605.362205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.362205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.382731 (E_RNA) where: Base-Base interactions energy: -406.166 where: short stacking energy: -183.018 Base-Backbone interact. energy: 0.438 local terms energy: -200.655571 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -54.136 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -600.933544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.616183 (E_RNA) where: Base-Base interactions energy: -414.620 where: short stacking energy: -176.841 Base-Backbone interact. energy: -1.076 local terms energy: -185.920487 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -44.297 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: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -840.223381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.223381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.665412 (E_RNA) where: Base-Base interactions energy: -581.402 where: short stacking energy: -249.977 Base-Backbone interact. energy: -2.441 local terms energy: -256.822428 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -76.304 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -793.721144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.721144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.345364 (E_RNA) where: Base-Base interactions energy: -554.008 where: short stacking energy: -237.398 Base-Backbone interact. energy: -1.416 local terms energy: -239.921752 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -71.085 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: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -706.440694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.440694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.264005 (E_RNA) where: Base-Base interactions energy: -477.470 where: short stacking energy: -210.294 Base-Backbone interact. energy: -0.781 local terms energy: -229.012403 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -65.184 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: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -671.226720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.226720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.092549 (E_RNA) where: Base-Base interactions energy: -439.462 where: short stacking energy: -192.780 Base-Backbone interact. energy: -1.272 local terms energy: -231.357855 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -48.858 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: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -682.515655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.515655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.735510 (E_RNA) where: Base-Base interactions energy: -458.893 where: short stacking energy: -200.587 Base-Backbone interact. energy: -2.288 local terms energy: -223.554394 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -56.273 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: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -658.606369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.606369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.447572 (E_RNA) where: Base-Base interactions energy: -448.199 where: short stacking energy: -189.584 Base-Backbone interact. energy: 0.433 local terms energy: -211.681769 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -57.739 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -614.421009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.421009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.191698 (E_RNA) where: Base-Base interactions energy: -412.368 where: short stacking energy: -188.267 Base-Backbone interact. energy: -0.974 local terms energy: -201.849751 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -56.995 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: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -602.065539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.065539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.301429 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.617 local terms energy: -195.688529 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -52.938 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: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -584.613217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.392735 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.273 local terms energy: -208.284591 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -580.307183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.307183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.475303 (E_RNA) where: Base-Base interactions energy: -394.935 where: short stacking energy: -175.065 Base-Backbone interact. energy: -0.573 local terms energy: -185.966924 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -805.190531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.190531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.188969 (E_RNA) where: Base-Base interactions energy: -551.512 where: short stacking energy: -246.539 Base-Backbone interact. energy: -1.485 local terms energy: -253.192053 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -76.653 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -803.719644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.719644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.945756 (E_RNA) where: Base-Base interactions energy: -560.483 where: short stacking energy: -223.928 Base-Backbone interact. energy: -2.016 local terms energy: -243.446575 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -683.582691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.582691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.785264 (E_RNA) where: Base-Base interactions energy: -442.808 where: short stacking energy: -199.365 Base-Backbone interact. energy: -1.364 local terms energy: -240.612714 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -61.101 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: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -714.561608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.561608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.060425 (E_RNA) where: Base-Base interactions energy: -489.523 where: short stacking energy: -219.944 Base-Backbone interact. energy: 0.293 local terms energy: -225.830227 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -63.385 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: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -675.149561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.149561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.310743 (E_RNA) where: Base-Base interactions energy: -461.960 where: short stacking energy: -195.571 Base-Backbone interact. energy: -0.601 local terms energy: -214.749935 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -58.809 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: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -649.395894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.395894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.683137 (E_RNA) where: Base-Base interactions energy: -444.915 where: short stacking energy: -187.274 Base-Backbone interact. energy: -2.481 local terms energy: -204.287358 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -647.934343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.934343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.326307 (E_RNA) where: Base-Base interactions energy: -445.549 where: short stacking energy: -189.911 Base-Backbone interact. energy: -0.921 local terms energy: -203.857161 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -56.786 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -612.750996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.750996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.824033 (E_RNA) where: Base-Base interactions energy: -413.540 where: short stacking energy: -187.123 Base-Backbone interact. energy: -0.941 local terms energy: -201.342921 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -48.158 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: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -571.169804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.169804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.417087 (E_RNA) where: Base-Base interactions energy: -399.776 where: short stacking energy: -163.939 Base-Backbone interact. energy: -1.106 local terms energy: -172.534628 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -572.572051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.572051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.299666 (E_RNA) where: Base-Base interactions energy: -385.125 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.219 local terms energy: -187.955658 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -50.749 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: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -821.947631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.947631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.360719 (E_RNA) where: Base-Base interactions energy: -555.645 where: short stacking energy: -236.473 Base-Backbone interact. energy: -1.283 local terms energy: -266.432946 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -74.745 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: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -816.344143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.344143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.076664 (E_RNA) where: Base-Base interactions energy: -571.801 where: short stacking energy: -234.304 Base-Backbone interact. energy: 0.190 local terms energy: -246.465261 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -703.946040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.946040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.031432 (E_RNA) where: Base-Base interactions energy: -473.370 where: short stacking energy: -220.842 Base-Backbone interact. energy: -0.440 local terms energy: -231.221762 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -64.811 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -705.995561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.995561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.906881 (E_RNA) where: Base-Base interactions energy: -487.302 where: short stacking energy: -216.985 Base-Backbone interact. energy: -0.389 local terms energy: -219.215578 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -63.141 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: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -675.959498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.959498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.080346 (E_RNA) where: Base-Base interactions energy: -463.351 where: short stacking energy: -205.002 Base-Backbone interact. energy: -0.388 local terms energy: -213.340889 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -63.562 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: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -665.028196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.028196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.727140 (E_RNA) where: Base-Base interactions energy: -444.206 where: short stacking energy: -194.364 Base-Backbone interact. energy: -1.834 local terms energy: -219.687493 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -55.462 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: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -628.051053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.051053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.049077 (E_RNA) where: Base-Base interactions energy: -411.358 where: short stacking energy: -177.953 Base-Backbone interact. energy: 0.246 local terms energy: -218.936762 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -57.776 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: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -615.975999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.975999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.472204 (E_RNA) where: Base-Base interactions energy: -399.964 where: short stacking energy: -176.257 Base-Backbone interact. energy: 1.474 local terms energy: -217.982381 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -48.330 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: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -594.261085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.261085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.145507 (E_RNA) where: Base-Base interactions energy: -398.026 where: short stacking energy: -171.608 Base-Backbone interact. energy: 3.743 local terms energy: -201.861880 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -564.206359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.206359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.404498 (E_RNA) where: Base-Base interactions energy: -384.147 where: short stacking energy: -161.995 Base-Backbone interact. energy: -1.025 local terms energy: -181.232797 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -39.011 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: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -827.959709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.959709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.975882 (E_RNA) where: Base-Base interactions energy: -582.367 where: short stacking energy: -255.085 Base-Backbone interact. energy: -1.987 local terms energy: -244.622454 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -81.933 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: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -830.406485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.406485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.857383 (E_RNA) where: Base-Base interactions energy: -566.877 where: short stacking energy: -232.305 Base-Backbone interact. energy: -0.942 local terms energy: -264.038614 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -78.205 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: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -704.537850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.537850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.634550 (E_RNA) where: Base-Base interactions energy: -468.584 where: short stacking energy: -217.522 Base-Backbone interact. energy: 2.212 local terms energy: -239.262011 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -63.272 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -709.398756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.398756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.695292 (E_RNA) where: Base-Base interactions energy: -490.565 where: short stacking energy: -216.322 Base-Backbone interact. energy: 0.979 local terms energy: -220.109815 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -58.094 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -670.863098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.863098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.671656 (E_RNA) where: Base-Base interactions energy: -460.680 where: short stacking energy: -183.805 Base-Backbone interact. energy: -0.563 local terms energy: -210.428426 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -658.653175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.653175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.055276 (E_RNA) where: Base-Base interactions energy: -433.862 where: short stacking energy: -193.912 Base-Backbone interact. energy: -0.128 local terms energy: -225.065011 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -58.836 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: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -624.812045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.812045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.645163 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -175.957 Base-Backbone interact. energy: -0.148 local terms energy: -210.328952 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -45.350 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: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -612.859518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.859518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.523758 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -171.802 Base-Backbone interact. energy: -1.070 local terms energy: -200.750718 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -55.058 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: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -607.908909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.908909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.854731 (E_RNA) where: Base-Base interactions energy: -410.665 where: short stacking energy: -169.629 Base-Backbone interact. energy: 0.061 local terms energy: -198.251416 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -44.854 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: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -579.224092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.224092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.318452 (E_RNA) where: Base-Base interactions energy: -409.217 where: short stacking energy: -162.555 Base-Backbone interact. energy: -1.217 local terms energy: -170.884459 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -39.929 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: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -816.521172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.521172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.674836 (E_RNA) where: Base-Base interactions energy: -555.288 where: short stacking energy: -234.840 Base-Backbone interact. energy: -0.169 local terms energy: -261.218175 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -77.142 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -809.844844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.844844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.071959 (E_RNA) where: Base-Base interactions energy: -562.411 where: short stacking energy: -234.856 Base-Backbone interact. energy: -0.219 local terms energy: -247.442155 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -74.267 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -706.576943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.576943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.968922 (E_RNA) where: Base-Base interactions energy: -462.769 where: short stacking energy: -199.392 Base-Backbone interact. energy: -0.840 local terms energy: -243.360060 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -688.054609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.054609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.711782 (E_RNA) where: Base-Base interactions energy: -454.292 where: short stacking energy: -189.371 Base-Backbone interact. energy: -1.282 local terms energy: -234.137953 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -60.238 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -652.447147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.447147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.345491 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -200.520 Base-Backbone interact. energy: 0.585 local terms energy: -214.387913 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -55.839 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -653.787667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.787667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.561726 (E_RNA) where: Base-Base interactions energy: -429.216 where: short stacking energy: -182.561 Base-Backbone interact. energy: 1.140 local terms energy: -227.485761 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -54.362 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: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -630.596575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.596575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.501632 (E_RNA) where: Base-Base interactions energy: -418.565 where: short stacking energy: -190.322 Base-Backbone interact. energy: -0.275 local terms energy: -212.660807 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -56.575 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -618.155845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.155845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.720703 (E_RNA) where: Base-Base interactions energy: -406.827 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.369 local terms energy: -212.524572 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -46.998 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: 75 Temperature: 1.300000 Total energy: -583.718795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.718795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.036820 (E_RNA) where: Base-Base interactions energy: -379.718 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.018 local terms energy: -205.300389 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -48.504 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: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -592.354188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.322659 (E_RNA) where: Base-Base interactions energy: -396.746 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.214 local terms energy: -197.362679 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -826.112588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.112588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.272529 (E_RNA) where: Base-Base interactions energy: -584.331 where: short stacking energy: -239.846 Base-Backbone interact. energy: -0.712 local terms energy: -242.229162 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -68.085 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: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -801.463056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.463056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.833123 (E_RNA) where: Base-Base interactions energy: -549.278 where: short stacking energy: -242.954 Base-Backbone interact. energy: -0.728 local terms energy: -251.827055 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -73.140 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -733.414831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.414831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.965149 (E_RNA) where: Base-Base interactions energy: -481.675 where: short stacking energy: -219.538 Base-Backbone interact. energy: 0.182 local terms energy: -252.471424 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -71.259 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -713.323584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.323584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.246449 (E_RNA) where: Base-Base interactions energy: -484.622 where: short stacking energy: -210.302 Base-Backbone interact. energy: -1.715 local terms energy: -227.909502 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -59.756 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -679.934471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.934471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.680311 (E_RNA) where: Base-Base interactions energy: -450.330 where: short stacking energy: -185.313 Base-Backbone interact. energy: -0.218 local terms energy: -230.132147 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -55.853 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: 76 Temperature: 1.150000 Total energy: -651.083797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.083797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.868588 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -179.102 Base-Backbone interact. energy: -0.564 local terms energy: -211.921781 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -53.189 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -611.902453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.902453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.460093 (E_RNA) where: Base-Base interactions energy: -418.474 where: short stacking energy: -179.284 Base-Backbone interact. energy: 0.534 local terms energy: -195.520699 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -597.621941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.621941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.333472 (E_RNA) where: Base-Base interactions energy: -396.001 where: short stacking energy: -169.961 Base-Backbone interact. energy: 0.216 local terms energy: -202.548185 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -45.370 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: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -595.289644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.289644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.129196 (E_RNA) where: Base-Base interactions energy: -396.876 where: short stacking energy: -185.747 Base-Backbone interact. energy: 0.391 local terms energy: -199.644982 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -58.313 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: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -591.501438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.501438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.408591 (E_RNA) where: Base-Base interactions energy: -379.455 where: short stacking energy: -158.363 Base-Backbone interact. energy: -1.149 local terms energy: -211.805246 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -48.930 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: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -837.289071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.289071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.705828 (E_RNA) where: Base-Base interactions energy: -578.457 where: short stacking energy: -231.734 Base-Backbone interact. energy: 0.074 local terms energy: -259.322776 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -74.131 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -812.041422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.041422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.259647 (E_RNA) where: Base-Base interactions energy: -548.329 where: short stacking energy: -231.925 Base-Backbone interact. energy: -2.127 local terms energy: -261.804151 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -76.661 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -727.990166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.990166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.199992 (E_RNA) where: Base-Base interactions energy: -485.718 where: short stacking energy: -220.268 Base-Backbone interact. energy: -0.882 local terms energy: -242.599496 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -65.232 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: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -733.292237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.292237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.904606 (E_RNA) where: Base-Base interactions energy: -501.190 where: short stacking energy: -223.172 Base-Backbone interact. energy: -0.442 local terms energy: -232.272847 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -67.025 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -668.405889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.405889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.603866 (E_RNA) where: Base-Base interactions energy: -434.238 where: short stacking energy: -186.446 Base-Backbone interact. energy: -0.529 local terms energy: -235.836208 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -58.929 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: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -642.061485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.061485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.335852 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -186.888 Base-Backbone interact. energy: -1.406 local terms energy: -226.479770 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -51.742 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: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -661.587063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.587063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.600646 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -186.259 Base-Backbone interact. energy: -0.505 local terms energy: -240.769291 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -61.886 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -605.011705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.011705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.435643 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -179.759 Base-Backbone interact. energy: 0.217 local terms energy: -188.385624 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -596.998065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.112170 (E_RNA) where: Base-Base interactions energy: -403.200 where: short stacking energy: -165.332 Base-Backbone interact. energy: -1.303 local terms energy: -193.609814 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -556.851910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.851910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.104881 (E_RNA) where: Base-Base interactions energy: -396.994 where: short stacking energy: -162.816 Base-Backbone interact. energy: 0.939 local terms energy: -162.049775 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -45.925 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: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -825.326814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.326814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.554857 (E_RNA) where: Base-Base interactions energy: -566.766 where: short stacking energy: -247.263 Base-Backbone interact. energy: 0.086 local terms energy: -259.874730 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -83.480 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -812.860370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.860370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.825784 (E_RNA) where: Base-Base interactions energy: -552.336 where: short stacking energy: -239.639 Base-Backbone interact. energy: -0.344 local terms energy: -262.146245 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -75.917 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: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -725.921112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.921112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.434406 (E_RNA) where: Base-Base interactions energy: -492.731 where: short stacking energy: -196.494 Base-Backbone interact. energy: -0.519 local terms energy: -233.184732 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -65.685 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -705.180352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.180352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.743650 (E_RNA) where: Base-Base interactions energy: -469.405 where: short stacking energy: -217.299 Base-Backbone interact. energy: -0.747 local terms energy: -235.591922 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -67.639 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -676.689663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.689663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.043570 (E_RNA) where: Base-Base interactions energy: -454.169 where: short stacking energy: -211.597 Base-Backbone interact. energy: -0.371 local terms energy: -222.503678 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -58.113 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -657.562949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.562949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.259885 (E_RNA) where: Base-Base interactions energy: -453.179 where: short stacking energy: -185.409 Base-Backbone interact. energy: -0.057 local terms energy: -205.024027 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -624.066760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.066760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.251591 (E_RNA) where: Base-Base interactions energy: -408.772 where: short stacking energy: -185.571 Base-Backbone interact. energy: -2.234 local terms energy: -214.245452 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -51.270 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: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -625.169433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.169433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.978116 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -194.024 Base-Backbone interact. energy: -0.090 local terms energy: -208.038686 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -54.473 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -596.499437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516782 (E_RNA) where: Base-Base interactions energy: -392.942 where: short stacking energy: -172.943 Base-Backbone interact. energy: -0.135 local terms energy: -204.439880 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -592.037100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.037100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.725512 (E_RNA) where: Base-Base interactions energy: -404.547 where: short stacking energy: -161.210 Base-Backbone interact. energy: 0.516 local terms energy: -189.694826 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -828.871053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.871053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.236921 (E_RNA) where: Base-Base interactions energy: -573.342 where: short stacking energy: -248.918 Base-Backbone interact. energy: -0.154 local terms energy: -255.740677 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -77.936 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -810.281954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.281954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.244795 (E_RNA) where: Base-Base interactions energy: -565.021 where: short stacking energy: -216.808 Base-Backbone interact. energy: -1.364 local terms energy: -244.859421 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -63.504 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: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -761.186388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.186388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.120793 (E_RNA) where: Base-Base interactions energy: -523.496 where: short stacking energy: -210.401 Base-Backbone interact. energy: -0.007 local terms energy: -239.618056 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -60.936 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: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -675.637793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.637793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.177939 (E_RNA) where: Base-Base interactions energy: -442.637 where: short stacking energy: -197.005 Base-Backbone interact. energy: -0.374 local terms energy: -233.167058 where: bonds (distance) C4'-P energy: -54.577 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -62.204 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -664.943808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.943808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.314300 (E_RNA) where: Base-Base interactions energy: -450.274 where: short stacking energy: -205.583 Base-Backbone interact. energy: -0.085 local terms energy: -215.955517 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -67.815 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: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -660.866870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.866870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.373914 (E_RNA) where: Base-Base interactions energy: -444.537 where: short stacking energy: -200.973 Base-Backbone interact. energy: -0.791 local terms energy: -216.046305 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -59.751 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: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -629.526651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.526651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.026725 (E_RNA) where: Base-Base interactions energy: -426.106 where: short stacking energy: -174.814 Base-Backbone interact. energy: -0.332 local terms energy: -205.588496 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -53.981 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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -607.766995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.766995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.127224 (E_RNA) where: Base-Base interactions energy: -394.598 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.204 local terms energy: -214.325642 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -45.169 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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -603.919671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.919671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.664544 (E_RNA) where: Base-Base interactions energy: -405.432 where: short stacking energy: -179.107 Base-Backbone interact. energy: -0.102 local terms energy: -199.130517 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -53.597 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: 79 Temperature: 1.350000 Total energy: -575.745781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.745781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.516601 (E_RNA) where: Base-Base interactions energy: -368.072 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.591 local terms energy: -207.852988 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -801.771400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.771400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.503061 (E_RNA) where: Base-Base interactions energy: -540.621 where: short stacking energy: -212.797 Base-Backbone interact. energy: -1.638 local terms energy: -260.243615 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -66.299 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: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -832.318632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.318632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.767666 (E_RNA) where: Base-Base interactions energy: -580.382 where: short stacking energy: -241.116 Base-Backbone interact. energy: -1.240 local terms energy: -251.145347 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -76.280 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: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -755.321844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.321844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.373344 (E_RNA) where: Base-Base interactions energy: -517.472 where: short stacking energy: -211.372 Base-Backbone interact. energy: 0.682 local terms energy: -239.583832 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -63.106 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: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -680.546194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.546194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.211103 (E_RNA) where: Base-Base interactions energy: -448.906 where: short stacking energy: -196.191 Base-Backbone interact. energy: -0.918 local terms energy: -232.387128 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -67.511 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: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -695.220996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.220996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.228434 (E_RNA) where: Base-Base interactions energy: -479.947 where: short stacking energy: -207.027 Base-Backbone interact. energy: -0.391 local terms energy: -216.890096 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -65.473 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -650.890388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.890388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.328069 (E_RNA) where: Base-Base interactions energy: -446.904 where: short stacking energy: -211.094 Base-Backbone interact. energy: -0.239 local terms energy: -205.185530 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -60.490 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: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -642.402439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.402439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.103397 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -186.384 Base-Backbone interact. energy: 0.964 local terms energy: -212.700194 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -613.410920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.410920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.203058 (E_RNA) where: Base-Base interactions energy: -398.577 where: short stacking energy: -180.704 Base-Backbone interact. energy: -1.527 local terms energy: -214.098664 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -53.055 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: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -578.215465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.215465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.066469 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.872 local terms energy: -189.390925 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -47.671 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: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -569.944429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.944429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.016624 (E_RNA) where: Base-Base interactions energy: -393.804 where: short stacking energy: -169.248 Base-Backbone interact. energy: -1.389 local terms energy: -175.823580 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -817.490684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.490684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.600108 (E_RNA) where: Base-Base interactions energy: -575.788 where: short stacking energy: -229.425 Base-Backbone interact. energy: -2.124 local terms energy: -241.687774 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -68.111 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: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -816.803759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.803759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.768695 (E_RNA) where: Base-Base interactions energy: -557.143 where: short stacking energy: -229.380 Base-Backbone interact. energy: -0.336 local terms energy: -260.290296 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -76.746 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -755.163376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.163376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.787057 (E_RNA) where: Base-Base interactions energy: -500.295 where: short stacking energy: -210.812 Base-Backbone interact. energy: -2.337 local terms energy: -254.155562 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -67.471 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: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -728.450179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.450179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.308659 (E_RNA) where: Base-Base interactions energy: -492.198 where: short stacking energy: -200.597 Base-Backbone interact. energy: 0.868 local terms energy: -238.977814 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -69.595 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -666.946212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.946212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.541132 (E_RNA) where: Base-Base interactions energy: -447.446 where: short stacking energy: -198.995 Base-Backbone interact. energy: 1.485 local terms energy: -222.579977 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -58.657 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: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -653.944104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.944104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.028981 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -197.466 Base-Backbone interact. energy: -0.449 local terms energy: -225.573773 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -43.011 tors. eta vs tors. theta energy: -58.902 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -646.572201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.572201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.746141 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -186.375 Base-Backbone interact. energy: -0.254 local terms energy: -211.774608 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -55.885 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: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -606.539329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.539329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.747636 (E_RNA) where: Base-Base interactions energy: -409.199 where: short stacking energy: -183.868 Base-Backbone interact. energy: -1.008 local terms energy: -198.541372 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -47.461 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: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -582.940819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.940819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.963537 (E_RNA) where: Base-Base interactions energy: -391.372 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.665 local terms energy: -193.926693 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -564.706964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.706964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.407596 (E_RNA) where: Base-Base interactions energy: -377.883 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.431 local terms energy: -187.093219 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -47.860 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: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -837.064712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.064712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.348245 (E_RNA) where: Base-Base interactions energy: -571.479 where: short stacking energy: -251.348 Base-Backbone interact. energy: -0.718 local terms energy: -265.151224 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -76.937 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -805.742253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.742253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.610797 (E_RNA) where: Base-Base interactions energy: -554.444 where: short stacking energy: -220.474 Base-Backbone interact. energy: -1.765 local terms energy: -251.401622 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -77.330 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -752.140029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.140029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.549786 (E_RNA) where: Base-Base interactions energy: -516.019 where: short stacking energy: -226.583 Base-Backbone interact. energy: -0.845 local terms energy: -235.685216 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -71.016 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: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -708.561949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.561949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.582458 (E_RNA) where: Base-Base interactions energy: -493.232 where: short stacking energy: -210.752 Base-Backbone interact. energy: 1.495 local terms energy: -218.845115 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -67.737 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: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -722.138188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.138188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.852349 (E_RNA) where: Base-Base interactions energy: -488.608 where: short stacking energy: -210.567 Base-Backbone interact. energy: -1.214 local terms energy: -233.030576 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -69.858 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: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -656.253840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.253840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.946870 (E_RNA) where: Base-Base interactions energy: -424.481 where: short stacking energy: -200.485 Base-Backbone interact. energy: 0.115 local terms energy: -232.581198 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -63.489 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: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -634.028044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.028044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.927160 (E_RNA) where: Base-Base interactions energy: -430.586 where: short stacking energy: -174.064 Base-Backbone interact. energy: -1.501 local terms energy: -202.839856 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -49.578 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: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -603.893130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.893130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.197992 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -173.580 Base-Backbone interact. energy: -0.720 local terms energy: -203.622321 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -597.628753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.628753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.078519 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.187 local terms energy: -197.242339 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -47.155 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: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -600.728651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.728651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.824902 (E_RNA) where: Base-Base interactions energy: -399.883 where: short stacking energy: -174.428 Base-Backbone interact. energy: -0.604 local terms energy: -202.338269 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -834.963764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.963764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.143919 (E_RNA) where: Base-Base interactions energy: -567.825 where: short stacking energy: -249.071 Base-Backbone interact. energy: -1.521 local terms energy: -266.797771 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -76.332 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: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -800.004004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.004004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.656253 (E_RNA) where: Base-Base interactions energy: -547.792 where: short stacking energy: -238.059 Base-Backbone interact. energy: 0.062 local terms energy: -254.925616 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -72.807 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: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -749.837561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.837561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.582570 (E_RNA) where: Base-Base interactions energy: -513.901 where: short stacking energy: -212.242 Base-Backbone interact. energy: -1.130 local terms energy: -236.552087 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -64.680 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: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -718.178920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.178920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.372047 (E_RNA) where: Base-Base interactions energy: -480.101 where: short stacking energy: -219.157 Base-Backbone interact. energy: 0.742 local terms energy: -239.012774 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -64.137 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -736.591381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.591381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.978171 (E_RNA) where: Base-Base interactions energy: -508.986 where: short stacking energy: -200.322 Base-Backbone interact. energy: -1.920 local terms energy: -227.072823 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -63.606 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: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -643.281648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.281648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.221803 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -189.515 Base-Backbone interact. energy: -0.460 local terms energy: -224.412953 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -53.465 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: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -650.425115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.425115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.543080 (E_RNA) where: Base-Base interactions energy: -436.415 where: short stacking energy: -198.357 Base-Backbone interact. energy: 5.756 local terms energy: -220.884763 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -56.173 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: 83 Temperature: 1.250000 Total energy: -606.364598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.364598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.368980 (E_RNA) where: Base-Base interactions energy: -411.383 where: short stacking energy: -181.359 Base-Backbone interact. energy: -0.674 local terms energy: -195.311872 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -48.455 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: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -594.691475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.691475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.415280 (E_RNA) where: Base-Base interactions energy: -403.723 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.204 local terms energy: -192.488628 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -583.135871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.135871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.174737 (E_RNA) where: Base-Base interactions energy: -385.301 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.311 local terms energy: -198.562899 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -38.926 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: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -819.428198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.428198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.563913 (E_RNA) where: Base-Base interactions energy: -570.078 where: short stacking energy: -249.031 Base-Backbone interact. energy: -1.538 local terms energy: -248.947998 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -38.620 tors. eta vs tors. theta energy: -78.637 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: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -788.173664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.173664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.344678 (E_RNA) where: Base-Base interactions energy: -547.255 where: short stacking energy: -216.332 Base-Backbone interact. energy: -1.929 local terms energy: -239.160195 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -65.512 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -744.845295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.845295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.145844 (E_RNA) where: Base-Base interactions energy: -524.671 where: short stacking energy: -217.902 Base-Backbone interact. energy: 1.966 local terms energy: -222.441253 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -59.677 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: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -718.675717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.675717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.729752 (E_RNA) where: Base-Base interactions energy: -485.285 where: short stacking energy: -222.840 Base-Backbone interact. energy: -0.207 local terms energy: -234.238049 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -71.019 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -756.121152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.121152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.700021 (E_RNA) where: Base-Base interactions energy: -536.181 where: short stacking energy: -219.858 Base-Backbone interact. energy: -1.543 local terms energy: -219.975278 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -63.833 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: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -654.669991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.669991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.049264 (E_RNA) where: Base-Base interactions energy: -437.672 where: short stacking energy: -190.030 Base-Backbone interact. energy: -1.332 local terms energy: -217.045479 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -623.813783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.813783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.235650 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -178.467 Base-Backbone interact. energy: -0.357 local terms energy: -205.359138 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -50.456 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: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -639.544234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.544234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.972403 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -179.409 Base-Backbone interact. energy: -0.348 local terms energy: -213.093100 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -48.446 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -616.948691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.948691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.963884 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -183.143 Base-Backbone interact. energy: -0.452 local terms energy: -202.466321 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -57.648 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -575.436310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.436310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.820025 (E_RNA) where: Base-Base interactions energy: -389.746 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.919 local terms energy: -186.155180 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -42.132 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: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -840.336562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.336562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.848781 (E_RNA) where: Base-Base interactions energy: -579.924 where: short stacking energy: -247.738 Base-Backbone interact. energy: -0.952 local terms energy: -260.973065 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -73.966 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: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -821.478875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.478875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.914945 (E_RNA) where: Base-Base interactions energy: -566.807 where: short stacking energy: -222.142 Base-Backbone interact. energy: -1.132 local terms energy: -256.976590 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -70.073 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -739.347038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.347038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.916109 (E_RNA) where: Base-Base interactions energy: -506.819 where: short stacking energy: -198.569 Base-Backbone interact. energy: -0.517 local terms energy: -234.579681 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -56.292 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: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -750.941645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.941645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.523099 (E_RNA) where: Base-Base interactions energy: -509.841 where: short stacking energy: -217.635 Base-Backbone interact. energy: -0.936 local terms energy: -241.745890 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -66.643 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: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -705.171322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.171322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.206250 (E_RNA) where: Base-Base interactions energy: -478.625 where: short stacking energy: -216.806 Base-Backbone interact. energy: 0.402 local terms energy: -228.983330 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -63.108 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -661.768404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.768404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.061146 (E_RNA) where: Base-Base interactions energy: -445.073 where: short stacking energy: -202.136 Base-Backbone interact. energy: -1.752 local terms energy: -215.236392 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -60.746 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -632.499993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.499993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.286585 (E_RNA) where: Base-Base interactions energy: -420.596 where: short stacking energy: -188.003 Base-Backbone interact. energy: -0.634 local terms energy: -212.056321 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -56.152 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: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -636.036763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.036763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.280743 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -188.675 Base-Backbone interact. energy: -0.274 local terms energy: -204.362566 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -53.842 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -609.509511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.509511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.294747 (E_RNA) where: Base-Base interactions energy: -383.741 where: short stacking energy: -163.954 Base-Backbone interact. energy: -2.057 local terms energy: -225.496849 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -578.444714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.444714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.401545 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -158.598 Base-Backbone interact. energy: 1.029 local terms energy: -168.428700 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -818.864444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.864444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.134783 (E_RNA) where: Base-Base interactions energy: -568.189 where: short stacking energy: -220.067 Base-Backbone interact. energy: 0.346 local terms energy: -251.291610 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -70.372 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -816.986510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.986510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.020883 (E_RNA) where: Base-Base interactions energy: -551.955 where: short stacking energy: -232.630 Base-Backbone interact. energy: -1.128 local terms energy: -264.937828 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -77.588 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: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -749.006989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.006989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.879603 (E_RNA) where: Base-Base interactions energy: -506.779 where: short stacking energy: -224.820 Base-Backbone interact. energy: -0.117 local terms energy: -242.983281 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -67.072 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: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -777.936139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.936139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.543980 (E_RNA) where: Base-Base interactions energy: -563.259 where: short stacking energy: -213.545 Base-Backbone interact. energy: -0.367 local terms energy: -214.918152 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -59.502 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: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -659.208056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.208056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.925752 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -198.156 Base-Backbone interact. energy: -0.194 local terms energy: -228.048368 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -55.052 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: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -656.053404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.053404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.803812 (E_RNA) where: Base-Base interactions energy: -448.256 where: short stacking energy: -198.782 Base-Backbone interact. energy: -1.166 local terms energy: -207.380852 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -59.659 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -629.654910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.654910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.959065 (E_RNA) where: Base-Base interactions energy: -431.800 where: short stacking energy: -189.840 Base-Backbone interact. energy: -0.839 local terms energy: -200.320296 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -57.186 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: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -629.181103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.181103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.117871 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -188.197 Base-Backbone interact. energy: 0.421 local terms energy: -212.002482 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -61.130 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: 86 Temperature: 1.300000 Total energy: -586.062000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.062000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.771897 (E_RNA) where: Base-Base interactions energy: -401.060 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.846 local terms energy: -185.866473 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -44.693 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: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -596.823329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.823329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.883512 (E_RNA) where: Base-Base interactions energy: -410.948 where: short stacking energy: -179.324 Base-Backbone interact. energy: 0.093 local terms energy: -188.029198 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -826.387702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.387702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.727461 (E_RNA) where: Base-Base interactions energy: -566.821 where: short stacking energy: -232.888 Base-Backbone interact. energy: -0.744 local terms energy: -259.162331 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -69.514 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -806.158896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.158896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.714170 (E_RNA) where: Base-Base interactions energy: -544.317 where: short stacking energy: -242.129 Base-Backbone interact. energy: -2.422 local terms energy: -260.974509 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -76.302 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: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -740.972978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.972978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.274769 (E_RNA) where: Base-Base interactions energy: -522.877 where: short stacking energy: -221.899 Base-Backbone interact. energy: -1.651 local terms energy: -218.747053 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -61.286 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -755.525546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.525546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.337967 (E_RNA) where: Base-Base interactions energy: -527.540 where: short stacking energy: -212.281 Base-Backbone interact. energy: 0.372 local terms energy: -229.169986 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -61.322 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: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -653.155493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.155493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.562939 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -194.047 Base-Backbone interact. energy: -0.224 local terms energy: -225.638084 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -55.855 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -641.659800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.659800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.464772 (E_RNA) where: Base-Base interactions energy: -428.774 where: short stacking energy: -178.520 Base-Backbone interact. energy: -1.075 local terms energy: -213.615716 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -55.925 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: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -647.884598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.884598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.881239 (E_RNA) where: Base-Base interactions energy: -439.060 where: short stacking energy: -187.687 Base-Backbone interact. energy: 0.300 local terms energy: -210.121301 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -57.751 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: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -607.786549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.786549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.286399 (E_RNA) where: Base-Base interactions energy: -396.048 where: short stacking energy: -165.928 Base-Backbone interact. energy: 0.583 local terms energy: -212.821413 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -590.926931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.926931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.477316 (E_RNA) where: Base-Base interactions energy: -397.205 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.048 local terms energy: -194.225037 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -584.081158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.081158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.268521 (E_RNA) where: Base-Base interactions energy: -391.507 where: short stacking energy: -171.620 Base-Backbone interact. energy: 1.277 local terms energy: -195.038143 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -830.737654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.737654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.095472 (E_RNA) where: Base-Base interactions energy: -567.525 where: short stacking energy: -250.331 Base-Backbone interact. energy: -0.552 local terms energy: -264.018655 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -75.299 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: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -803.104946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.104946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.321931 (E_RNA) where: Base-Base interactions energy: -538.732 where: short stacking energy: -223.444 Base-Backbone interact. energy: -2.910 local terms energy: -261.679574 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -73.055 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -783.852220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.852220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.609565 (E_RNA) where: Base-Base interactions energy: -540.353 where: short stacking energy: -227.545 Base-Backbone interact. energy: -1.660 local terms energy: -242.596154 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -71.186 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: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -704.746031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.746031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.943391 (E_RNA) where: Base-Base interactions energy: -492.250 where: short stacking energy: -205.960 Base-Backbone interact. energy: -0.116 local terms energy: -213.577341 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -57.184 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -653.487261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.487261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.469533 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -174.783 Base-Backbone interact. energy: -0.145 local terms energy: -229.868869 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -57.945 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -630.437787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.437787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.628441 (E_RNA) where: Base-Base interactions energy: -426.502 where: short stacking energy: -178.142 Base-Backbone interact. energy: -0.216 local terms energy: -203.910991 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -661.792001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.792001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.832978 (E_RNA) where: Base-Base interactions energy: -444.374 where: short stacking energy: -189.688 Base-Backbone interact. energy: 1.082 local terms energy: -219.541030 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -39.756 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -605.058558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.058558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.392977 (E_RNA) where: Base-Base interactions energy: -411.013 where: short stacking energy: -176.358 Base-Backbone interact. energy: 1.951 local terms energy: -196.330566 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -613.384326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.384326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.867629 (E_RNA) where: Base-Base interactions energy: -417.293 where: short stacking energy: -160.160 Base-Backbone interact. energy: 1.930 local terms energy: -199.503794 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -573.499918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.499918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.237761 (E_RNA) where: Base-Base interactions energy: -382.809 where: short stacking energy: -166.245 Base-Backbone interact. energy: 0.474 local terms energy: -191.902720 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -38.218 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: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -817.131913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.131913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.497914 (E_RNA) where: Base-Base interactions energy: -569.329 where: short stacking energy: -232.381 Base-Backbone interact. energy: -0.722 local terms energy: -248.447218 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -70.894 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -802.797248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.797248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.052189 (E_RNA) where: Base-Base interactions energy: -545.953 where: short stacking energy: -219.492 Base-Backbone interact. energy: -0.000 local terms energy: -257.099445 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -71.671 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -774.469359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.469359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.265976 (E_RNA) where: Base-Base interactions energy: -515.500 where: short stacking energy: -219.501 Base-Backbone interact. energy: -0.441 local terms energy: -260.325307 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -45.773 tors. eta vs tors. theta energy: -69.613 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: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -697.491143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.491143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.064471 (E_RNA) where: Base-Base interactions energy: -482.876 where: short stacking energy: -203.523 Base-Backbone interact. energy: 1.813 local terms energy: -217.000565 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -60.345 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -654.371943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.371943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.008272 (E_RNA) where: Base-Base interactions energy: -437.553 where: short stacking energy: -195.450 Base-Backbone interact. energy: 1.203 local terms energy: -218.658731 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -57.450 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -653.922430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.922430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.848604 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -184.161 Base-Backbone interact. energy: -0.519 local terms energy: -221.975257 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -54.917 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: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -605.544309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.544309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.763558 (E_RNA) where: Base-Base interactions energy: -413.322 where: short stacking energy: -174.494 Base-Backbone interact. energy: 2.318 local terms energy: -195.759504 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -45.868 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: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -604.387619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.104979 (E_RNA) where: Base-Base interactions energy: -400.801 where: short stacking energy: -171.014 Base-Backbone interact. energy: 0.092 local terms energy: -205.396069 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -587.497813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.497813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.103556 (E_RNA) where: Base-Base interactions energy: -386.109 where: short stacking energy: -169.680 Base-Backbone interact. energy: 1.542 local terms energy: -203.535895 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -53.737 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: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -565.110944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.110944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.033003 (E_RNA) where: Base-Base interactions energy: -376.817 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.647 local terms energy: -188.568471 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -813.437812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.437812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.066069 (E_RNA) where: Base-Base interactions energy: -566.516 where: short stacking energy: -228.625 Base-Backbone interact. energy: -0.586 local terms energy: -247.963237 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -71.593 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: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -817.345494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.345494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.650454 (E_RNA) where: Base-Base interactions energy: -565.211 where: short stacking energy: -236.769 Base-Backbone interact. energy: -1.412 local terms energy: -252.027539 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -73.227 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -738.143219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.143219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.503322 (E_RNA) where: Base-Base interactions energy: -518.102 where: short stacking energy: -215.109 Base-Backbone interact. energy: -2.071 local terms energy: -220.330661 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -62.465 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -770.425158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.425158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.075571 (E_RNA) where: Base-Base interactions energy: -530.611 where: short stacking energy: -224.785 Base-Backbone interact. energy: 0.530 local terms energy: -240.994430 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -73.372 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: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -660.753716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.753716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.886273 (E_RNA) where: Base-Base interactions energy: -438.235 where: short stacking energy: -194.989 Base-Backbone interact. energy: 0.053 local terms energy: -223.704597 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -58.901 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: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -628.725311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.725311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.662477 (E_RNA) where: Base-Base interactions energy: -421.375 where: short stacking energy: -196.252 Base-Backbone interact. energy: -0.202 local terms energy: -208.085772 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -638.545812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.545812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.008449 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -192.052 Base-Backbone interact. energy: -1.667 local terms energy: -205.412917 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -54.886 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -600.236432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.236432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.917748 (E_RNA) where: Base-Base interactions energy: -391.065 where: short stacking energy: -172.280 Base-Backbone interact. energy: -0.665 local terms energy: -211.187511 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -51.349 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: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -591.457719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.457719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.451312 (E_RNA) where: Base-Base interactions energy: -381.762 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.316 local terms energy: -212.373242 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -41.773 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: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -583.955225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.955225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.497708 (E_RNA) where: Base-Base interactions energy: -392.558 where: short stacking energy: -173.654 Base-Backbone interact. energy: 0.819 local terms energy: -192.757928 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -45.146 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: 91 Temperature: 0.900000 Total energy: -808.905632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.905632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.483421 (E_RNA) where: Base-Base interactions energy: -563.911 where: short stacking energy: -229.605 Base-Backbone interact. energy: -0.743 local terms energy: -245.829359 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -66.176 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: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -805.298577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.298577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.255555 (E_RNA) where: Base-Base interactions energy: -554.466 where: short stacking energy: -235.884 Base-Backbone interact. energy: -2.166 local terms energy: -249.624077 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -74.985 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -738.803402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.803402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.949717 (E_RNA) where: Base-Base interactions energy: -512.808 where: short stacking energy: -222.340 Base-Backbone interact. energy: -0.767 local terms energy: -226.374888 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -64.391 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: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -759.002149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.002149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.995282 (E_RNA) where: Base-Base interactions energy: -523.207 where: short stacking energy: -213.877 Base-Backbone interact. energy: 3.016 local terms energy: -239.804213 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -69.706 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: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -676.186633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.186633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.720327 (E_RNA) where: Base-Base interactions energy: -443.556 where: short stacking energy: -180.812 Base-Backbone interact. energy: -1.134 local terms energy: -232.031115 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -55.885 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: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -634.667509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.667509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.645332 (E_RNA) where: Base-Base interactions energy: -428.436 where: short stacking energy: -178.035 Base-Backbone interact. energy: -0.317 local terms energy: -207.892590 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -49.633 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: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -613.924542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.924542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.637207 (E_RNA) where: Base-Base interactions energy: -412.614 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.507 local terms energy: -203.515596 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -588.591727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.591727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188654 (E_RNA) where: Base-Base interactions energy: -395.881 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.398 local terms energy: -193.910577 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -47.797 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: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -602.516004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.516004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.570711 (E_RNA) where: Base-Base interactions energy: -400.031 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.806 local terms energy: -202.733872 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -46.672 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: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -587.706882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.706882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.795378 (E_RNA) where: Base-Base interactions energy: -395.156 where: short stacking energy: -173.136 Base-Backbone interact. energy: -1.017 local terms energy: -192.622247 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -830.783207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.783207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.645940 (E_RNA) where: Base-Base interactions energy: -571.262 where: short stacking energy: -234.162 Base-Backbone interact. energy: -1.067 local terms energy: -259.316731 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -74.569 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: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -790.671492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.671492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.786876 (E_RNA) where: Base-Base interactions energy: -534.102 where: short stacking energy: -224.989 Base-Backbone interact. energy: 0.026 local terms energy: -257.711135 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -73.200 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: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -752.218473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.218473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.323332 (E_RNA) where: Base-Base interactions energy: -507.232 where: short stacking energy: -195.919 Base-Backbone interact. energy: -1.014 local terms energy: -247.077333 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -58.201 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: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -678.578470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.578470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.033721 (E_RNA) where: Base-Base interactions energy: -462.061 where: short stacking energy: -199.064 Base-Backbone interact. energy: -1.674 local terms energy: -216.298759 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -60.347 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: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -674.653853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.653853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.822960 (E_RNA) where: Base-Base interactions energy: -441.910 where: short stacking energy: -207.183 Base-Backbone interact. energy: -0.691 local terms energy: -232.222316 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -66.801 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: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -637.661486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.661486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.568787 (E_RNA) where: Base-Base interactions energy: -427.864 where: short stacking energy: -185.123 Base-Backbone interact. energy: -0.454 local terms energy: -210.250575 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -55.993 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: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -618.757247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.757247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.233501 (E_RNA) where: Base-Base interactions energy: -415.023 where: short stacking energy: -172.498 Base-Backbone interact. energy: -0.113 local terms energy: -204.097011 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -50.299 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: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -621.701737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.701737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.239640 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -179.453 Base-Backbone interact. energy: 0.887 local terms energy: -209.488586 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -52.727 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: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -604.783456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.783456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.571185 (E_RNA) where: Base-Base interactions energy: -414.279 where: short stacking energy: -169.021 Base-Backbone interact. energy: -1.271 local terms energy: -191.021427 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -48.266 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: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -576.121411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.121411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.933311 (E_RNA) where: Base-Base interactions energy: -383.286 where: short stacking energy: -153.192 Base-Backbone interact. energy: 3.334 local terms energy: -196.981161 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -49.320 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: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -832.904864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.904864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.434869 (E_RNA) where: Base-Base interactions energy: -578.020 where: short stacking energy: -248.781 Base-Backbone interact. energy: -1.027 local terms energy: -255.387234 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -75.950 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -799.636690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.636690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.718553 (E_RNA) where: Base-Base interactions energy: -543.840 where: short stacking energy: -225.224 Base-Backbone interact. energy: -1.512 local terms energy: -256.366956 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -70.026 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -756.779796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.779796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.618732 (E_RNA) where: Base-Base interactions energy: -524.061 where: short stacking energy: -206.752 Base-Backbone interact. energy: -1.160 local terms energy: -232.397681 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -55.592 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -681.211486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.211486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.994900 (E_RNA) where: Base-Base interactions energy: -440.702 where: short stacking energy: -206.799 Base-Backbone interact. energy: -0.738 local terms energy: -240.554645 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -68.757 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: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -681.462896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.462896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.209539 (E_RNA) where: Base-Base interactions energy: -453.837 where: short stacking energy: -187.997 Base-Backbone interact. energy: -0.613 local terms energy: -227.759524 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -50.961 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: 93 Temperature: 1.150000 Total energy: -647.420039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.420039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.277407 (E_RNA) where: Base-Base interactions energy: -442.999 where: short stacking energy: -179.652 Base-Backbone interact. energy: -1.961 local terms energy: -203.317681 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -52.473 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: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -616.648621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.648621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.225516 (E_RNA) where: Base-Base interactions energy: -417.621 where: short stacking energy: -178.674 Base-Backbone interact. energy: 0.765 local terms energy: -202.369450 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -51.553 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: 93 Temperature: 1.250000 Total energy: -615.545963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.545963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.958646 (E_RNA) where: Base-Base interactions energy: -397.195 where: short stacking energy: -172.904 Base-Backbone interact. energy: -0.211 local terms energy: -219.552200 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -54.983 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: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -608.065673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.065673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.306573 (E_RNA) where: Base-Base interactions energy: -398.357 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.589 local terms energy: -210.360296 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -570.601268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.601268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.658235 (E_RNA) where: Base-Base interactions energy: -377.046 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.545 local terms energy: -194.066965 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -39.126 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: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -800.725609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.725609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.164806 (E_RNA) where: Base-Base interactions energy: -537.304 where: short stacking energy: -225.974 Base-Backbone interact. energy: -1.657 local terms energy: -263.203655 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -75.446 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: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -800.610254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.610254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.618103 (E_RNA) where: Base-Base interactions energy: -538.127 where: short stacking energy: -228.297 Base-Backbone interact. energy: -1.192 local terms energy: -262.299278 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -68.974 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: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -777.695260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.695260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.743735 (E_RNA) where: Base-Base interactions energy: -541.272 where: short stacking energy: -228.646 Base-Backbone interact. energy: -0.238 local terms energy: -237.233991 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -65.562 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -685.543150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.543150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.896838 (E_RNA) where: Base-Base interactions energy: -449.535 where: short stacking energy: -200.456 Base-Backbone interact. energy: -1.036 local terms energy: -236.325547 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -62.207 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: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -649.658624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.658624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.995079 (E_RNA) where: Base-Base interactions energy: -424.657 where: short stacking energy: -180.380 Base-Backbone interact. energy: -0.225 local terms energy: -226.113163 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -56.704 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: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -660.908988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.908988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.633775 (E_RNA) where: Base-Base interactions energy: -450.271 where: short stacking energy: -201.130 Base-Backbone interact. energy: -0.596 local terms energy: -210.766950 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -632.312457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.312457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.626775 (E_RNA) where: Base-Base interactions energy: -421.083 where: short stacking energy: -179.566 Base-Backbone interact. energy: -0.074 local terms energy: -212.469539 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -611.488431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.488431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.686988 (E_RNA) where: Base-Base interactions energy: -425.441 where: short stacking energy: -184.186 Base-Backbone interact. energy: -0.166 local terms energy: -186.079643 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -585.342950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.342950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.248468 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -160.781 Base-Backbone interact. energy: 1.913 local terms energy: -194.099879 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -47.261 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: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -575.334951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.334951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.333308 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -179.831 Base-Backbone interact. energy: 0.877 local terms energy: -181.083336 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -51.677 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: 95 Temperature: 0.900000 Total energy: -813.568974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.568974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.611716 (E_RNA) where: Base-Base interactions energy: -562.093 where: short stacking energy: -239.961 Base-Backbone interact. energy: -1.629 local terms energy: -251.889578 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -72.793 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -818.677691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.677691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.586990 (E_RNA) where: Base-Base interactions energy: -567.338 where: short stacking energy: -228.127 Base-Backbone interact. energy: -1.550 local terms energy: -251.699426 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -70.009 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: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -776.009414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.009414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.163476 (E_RNA) where: Base-Base interactions energy: -538.240 where: short stacking energy: -211.497 Base-Backbone interact. energy: -1.209 local terms energy: -237.715046 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -52.919 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -64.061 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -670.539751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.539751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.137049 (E_RNA) where: Base-Base interactions energy: -448.511 where: short stacking energy: -201.406 Base-Backbone interact. energy: 4.350 local terms energy: -226.976656 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -651.919233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.919233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.627793 (E_RNA) where: Base-Base interactions energy: -443.718 where: short stacking energy: -189.774 Base-Backbone interact. energy: -1.022 local terms energy: -207.888215 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -53.348 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: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -665.345420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.345420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.244377 (E_RNA) where: Base-Base interactions energy: -444.398 where: short stacking energy: -209.856 Base-Backbone interact. energy: 0.291 local terms energy: -223.137747 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -62.665 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -629.360972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.360972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.232495 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -191.260 Base-Backbone interact. energy: -0.751 local terms energy: -214.927149 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -59.754 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: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -615.084919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.084919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.691932 (E_RNA) where: Base-Base interactions energy: -412.692 where: short stacking energy: -178.325 Base-Backbone interact. energy: 1.010 local terms energy: -205.009713 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -47.482 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: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -607.010508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.010508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.184650 (E_RNA) where: Base-Base interactions energy: -418.114 where: short stacking energy: -184.701 Base-Backbone interact. energy: -1.317 local terms energy: -188.753406 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -50.915 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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -590.648119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.648119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.452474 (E_RNA) where: Base-Base interactions energy: -395.979 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.795 local terms energy: -194.678490 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.112 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: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -853.521224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.521224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.619506 (E_RNA) where: Base-Base interactions energy: -584.077 where: short stacking energy: -247.379 Base-Backbone interact. energy: -1.695 local terms energy: -267.848054 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -75.929 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -792.945229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.945229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.514720 (E_RNA) where: Base-Base interactions energy: -547.015 where: short stacking energy: -232.810 Base-Backbone interact. energy: -0.533 local terms energy: -245.966205 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -75.180 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -777.990323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.990323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.940867 (E_RNA) where: Base-Base interactions energy: -541.939 where: short stacking energy: -217.497 Base-Backbone interact. energy: -1.731 local terms energy: -235.270004 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -66.617 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: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -673.632959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.632959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.068737 (E_RNA) where: Base-Base interactions energy: -451.126 where: short stacking energy: -198.764 Base-Backbone interact. energy: -0.635 local terms energy: -224.307738 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -61.003 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: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -652.571953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.571953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.951947 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -198.838 Base-Backbone interact. energy: -0.681 local terms energy: -224.529034 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -54.069 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -670.016209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.016209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.436790 (E_RNA) where: Base-Base interactions energy: -446.552 where: short stacking energy: -186.032 Base-Backbone interact. energy: -0.593 local terms energy: -223.291870 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -55.488 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: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -622.191174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.191174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.685752 (E_RNA) where: Base-Base interactions energy: -414.127 where: short stacking energy: -189.221 Base-Backbone interact. energy: -0.804 local terms energy: -208.754958 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -57.400 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -613.612529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.612529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.064782 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -190.581 Base-Backbone interact. energy: -0.815 local terms energy: -197.960128 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -591.142826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.142826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.059018 (E_RNA) where: Base-Base interactions energy: -389.482 where: short stacking energy: -172.444 Base-Backbone interact. energy: -2.414 local terms energy: -201.163019 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -569.680189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.680189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.284233 (E_RNA) where: Base-Base interactions energy: -386.432 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.026 local terms energy: -184.826590 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -48.645 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: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -855.583291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.583291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.946996 (E_RNA) where: Base-Base interactions energy: -591.015 where: short stacking energy: -259.079 Base-Backbone interact. energy: -1.908 local terms energy: -263.024052 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -57.736 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -81.882 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: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -803.367464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.367464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.226396 (E_RNA) where: Base-Base interactions energy: -552.059 where: short stacking energy: -242.497 Base-Backbone interact. energy: 2.265 local terms energy: -254.433213 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -73.998 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: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -777.482951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.482951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.717495 (E_RNA) where: Base-Base interactions energy: -537.165 where: short stacking energy: -210.490 Base-Backbone interact. energy: -0.751 local terms energy: -239.801651 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -64.606 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -665.067265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.067265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.609544 (E_RNA) where: Base-Base interactions energy: -451.959 where: short stacking energy: -209.774 Base-Backbone interact. energy: -0.122 local terms energy: -215.527719 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -59.074 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: 97 Temperature: 1.100000 Total energy: -678.932791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.932791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.903393 (E_RNA) where: Base-Base interactions energy: -438.267 where: short stacking energy: -197.213 Base-Backbone interact. energy: -0.164 local terms energy: -242.472228 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -60.555 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: 97 Temperature: 1.150000 Total energy: -645.107754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.107754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.399575 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -185.595 Base-Backbone interact. energy: 2.078 local terms energy: -222.292760 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -63.096 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -609.018983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.018983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.457549 (E_RNA) where: Base-Base interactions energy: -398.509 where: short stacking energy: -180.404 Base-Backbone interact. energy: -1.459 local terms energy: -210.490263 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -46.307 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: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -623.189275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.189275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.107852 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -183.480 Base-Backbone interact. energy: -0.415 local terms energy: -196.828039 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -55.399 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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -602.459550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.459550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.918442 (E_RNA) where: Base-Base interactions energy: -393.827 where: short stacking energy: -177.752 Base-Backbone interact. energy: -0.873 local terms energy: -208.217597 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -54.614 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: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -585.019925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.019925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.923058 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -168.829 Base-Backbone interact. energy: 1.454 local terms energy: -186.497501 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -50.696 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: 98 Temperature: 0.900000 Total energy: -845.113343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.113343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.258990 (E_RNA) where: Base-Base interactions energy: -577.974 where: short stacking energy: -249.949 Base-Backbone interact. energy: -1.125 local terms energy: -267.160401 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -75.375 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -802.891642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.891642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.437094 (E_RNA) where: Base-Base interactions energy: -545.255 where: short stacking energy: -239.908 Base-Backbone interact. energy: -0.623 local terms energy: -258.559270 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -72.570 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: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -781.373174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.373174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.354606 (E_RNA) where: Base-Base interactions energy: -545.755 where: short stacking energy: -223.848 Base-Backbone interact. energy: -0.021 local terms energy: -236.577827 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -67.634 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: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -689.644656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.644656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.854041 (E_RNA) where: Base-Base interactions energy: -460.220 where: short stacking energy: -206.028 Base-Backbone interact. energy: -1.899 local terms energy: -227.734998 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -59.195 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -661.614552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.614552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.090850 (E_RNA) where: Base-Base interactions energy: -435.070 where: short stacking energy: -198.329 Base-Backbone interact. energy: 0.320 local terms energy: -227.341342 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -58.346 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -634.518189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.518189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.913328 (E_RNA) where: Base-Base interactions energy: -423.148 where: short stacking energy: -187.950 Base-Backbone interact. energy: -1.239 local terms energy: -210.526103 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -54.302 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: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -632.050921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.050921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.704505 (E_RNA) where: Base-Base interactions energy: -425.473 where: short stacking energy: -184.884 Base-Backbone interact. energy: -0.273 local terms energy: -207.959353 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -52.799 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: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -615.416384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.416384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.179772 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -177.322 Base-Backbone interact. energy: -0.569 local terms energy: -203.762449 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -47.687 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: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -603.423005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.423005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.596304 (E_RNA) where: Base-Base interactions energy: -390.659 where: short stacking energy: -149.117 Base-Backbone interact. energy: -0.866 local terms energy: -212.071481 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -555.961012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.961012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.683149 (E_RNA) where: Base-Base interactions energy: -374.037 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.880 local terms energy: -181.766136 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -44.518 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: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -842.253082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.253082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.580365 (E_RNA) where: Base-Base interactions energy: -585.137 where: short stacking energy: -239.209 Base-Backbone interact. energy: -1.981 local terms energy: -255.462782 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -74.387 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -814.936811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.936811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.989398 (E_RNA) where: Base-Base interactions energy: -556.088 where: short stacking energy: -240.517 Base-Backbone interact. energy: -0.722 local terms energy: -260.180102 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -74.772 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -790.409852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.409852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.259673 (E_RNA) where: Base-Base interactions energy: -543.768 where: short stacking energy: -229.436 Base-Backbone interact. energy: -0.210 local terms energy: -247.281446 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -70.284 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: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -671.368109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.368109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.221806 (E_RNA) where: Base-Base interactions energy: -455.057 where: short stacking energy: -198.321 Base-Backbone interact. energy: 0.028 local terms energy: -218.192954 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -52.971 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: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -657.707602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.707602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.118406 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -197.091 Base-Backbone interact. energy: -0.305 local terms energy: -229.112674 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -56.968 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: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -651.689866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.689866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.863385 (E_RNA) where: Base-Base interactions energy: -441.879 where: short stacking energy: -198.813 Base-Backbone interact. energy: -0.372 local terms energy: -209.612819 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -58.379 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -626.292690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.292690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.211924 (E_RNA) where: Base-Base interactions energy: -404.577 where: short stacking energy: -173.536 Base-Backbone interact. energy: -0.117 local terms energy: -224.516979 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -53.189 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: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -600.317833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.317833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.897832 (E_RNA) where: Base-Base interactions energy: -402.014 where: short stacking energy: -163.297 Base-Backbone interact. energy: -1.289 local terms energy: -197.594685 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -48.385 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -586.600653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.600653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.986692 (E_RNA) where: Base-Base interactions energy: -399.686 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.360 local terms energy: -186.940098 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -593.038517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.038517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.594025 (E_RNA) where: Base-Base interactions energy: -390.854 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.384 local terms energy: -202.355958 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -847.263071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.263071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.275340 (E_RNA) where: Base-Base interactions energy: -590.382 where: short stacking energy: -253.702 Base-Backbone interact. energy: -1.833 local terms energy: -256.060095 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -74.338 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: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -784.024419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.024419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.650961 (E_RNA) where: Base-Base interactions energy: -545.157 where: short stacking energy: -233.229 Base-Backbone interact. energy: -0.457 local terms energy: -240.037423 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -74.469 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: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -798.575556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.575556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.201389 (E_RNA) where: Base-Base interactions energy: -546.409 where: short stacking energy: -220.615 Base-Backbone interact. energy: 2.918 local terms energy: -256.710867 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -70.938 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -693.508682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.508682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.964691 (E_RNA) where: Base-Base interactions energy: -470.215 where: short stacking energy: -187.921 Base-Backbone interact. energy: 1.018 local terms energy: -225.767511 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -58.320 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -664.885960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.885960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.241452 (E_RNA) where: Base-Base interactions energy: -435.294 where: short stacking energy: -187.184 Base-Backbone interact. energy: -1.344 local terms energy: -229.603615 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -52.187 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: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -646.175179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.175179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.335865 (E_RNA) where: Base-Base interactions energy: -424.949 where: short stacking energy: -191.920 Base-Backbone interact. energy: -0.187 local terms energy: -222.200016 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -55.775 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: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -618.961491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.961491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.628000 (E_RNA) where: Base-Base interactions energy: -398.748 where: short stacking energy: -165.945 Base-Backbone interact. energy: -1.021 local terms energy: -219.859250 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -593.627955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.627955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.382190 (E_RNA) where: Base-Base interactions energy: -384.799 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.232 local terms energy: -212.351853 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -614.250502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.250502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.939704 (E_RNA) where: Base-Base interactions energy: -402.740 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.354 local terms energy: -211.845583 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -56.211 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: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -576.206886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.206886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.177823 (E_RNA) where: Base-Base interactions energy: -378.294 where: short stacking energy: -180.219 Base-Backbone interact. energy: -1.517 local terms energy: -197.366854 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -45.913 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: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -842.287644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.287644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.138182 (E_RNA) where: Base-Base interactions energy: -589.216 where: short stacking energy: -242.326 Base-Backbone interact. energy: 1.704 local terms energy: -255.626014 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -72.022 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: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -795.436680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.436680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.386805 (E_RNA) where: Base-Base interactions energy: -542.914 where: short stacking energy: -237.443 Base-Backbone interact. energy: -0.361 local terms energy: -254.112088 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -79.449 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: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -781.096901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.096901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.696574 (E_RNA) where: Base-Base interactions energy: -545.178 where: short stacking energy: -215.576 Base-Backbone interact. energy: -0.250 local terms energy: -237.268827 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -68.164 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: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -668.114297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.114297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.289797 (E_RNA) where: Base-Base interactions energy: -433.290 where: short stacking energy: -189.246 Base-Backbone interact. energy: -1.528 local terms energy: -234.472109 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -53.573 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: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -694.306659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.306659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.734903 (E_RNA) where: Base-Base interactions energy: -458.991 where: short stacking energy: -204.542 Base-Backbone interact. energy: -0.424 local terms energy: -236.319535 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -61.760 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -645.998470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.998470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.882861 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -190.633 Base-Backbone interact. energy: -1.304 local terms energy: -211.364508 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -52.190 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: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -639.528819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.528819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.318343 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -188.961 Base-Backbone interact. energy: 1.624 local terms energy: -217.929113 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -58.517 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -625.477046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.477046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.164979 (E_RNA) where: Base-Base interactions energy: -415.167 where: short stacking energy: -176.089 Base-Backbone interact. energy: -0.351 local terms energy: -211.646531 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -587.888176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.888176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.533262 (E_RNA) where: Base-Base interactions energy: -393.291 where: short stacking energy: -162.506 Base-Backbone interact. energy: 0.987 local terms energy: -198.228426 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -586.701356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.701356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.485697 (E_RNA) where: Base-Base interactions energy: -405.517 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.958 local terms energy: -182.010629 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -42.638 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: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -831.421777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.421777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.515435 (E_RNA) where: Base-Base interactions energy: -567.698 where: short stacking energy: -243.740 Base-Backbone interact. energy: -0.066 local terms energy: -264.751637 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -81.097 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: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -787.908006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.908006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.839815 (E_RNA) where: Base-Base interactions energy: -531.241 where: short stacking energy: -219.563 Base-Backbone interact. energy: -0.341 local terms energy: -258.257984 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -68.966 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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -780.565680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.565680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.897701 (E_RNA) where: Base-Base interactions energy: -536.549 where: short stacking energy: -225.230 Base-Backbone interact. energy: -1.457 local terms energy: -242.891626 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -71.668 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -686.779392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.779392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.504658 (E_RNA) where: Base-Base interactions energy: -468.270 where: short stacking energy: -215.262 Base-Backbone interact. energy: -0.806 local terms energy: -220.429129 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -61.799 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: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -665.459814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.459814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.479947 (E_RNA) where: Base-Base interactions energy: -446.778 where: short stacking energy: -193.425 Base-Backbone interact. energy: -0.174 local terms energy: -219.527952 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -62.761 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -664.168931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.168931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.529532 (E_RNA) where: Base-Base interactions energy: -449.739 where: short stacking energy: -197.790 Base-Backbone interact. energy: -0.272 local terms energy: -214.518448 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -50.524 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: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -627.668324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.668324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.679885 (E_RNA) where: Base-Base interactions energy: -398.789 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.075 local terms energy: -229.815171 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -55.042 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -626.658240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.658240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.093312 (E_RNA) where: Base-Base interactions energy: -400.940 where: short stacking energy: -177.329 Base-Backbone interact. energy: -0.515 local terms energy: -226.639256 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -54.503 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: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -579.905987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.905987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.935908 (E_RNA) where: Base-Base interactions energy: -395.424 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.726 local terms energy: -184.785788 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -37.481 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: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -591.062905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.062905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.772464 (E_RNA) where: Base-Base interactions energy: -400.993 where: short stacking energy: -179.855 Base-Backbone interact. energy: -1.743 local terms energy: -189.036964 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -56.421 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -836.779629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.779629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.136055 (E_RNA) where: Base-Base interactions energy: -579.825 where: short stacking energy: -244.655 Base-Backbone interact. energy: 3.656 local terms energy: -260.967392 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -74.556 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -797.850116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.850116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.420240 (E_RNA) where: Base-Base interactions energy: -544.655 where: short stacking energy: -237.747 Base-Backbone interact. energy: -0.321 local terms energy: -253.444226 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -74.557 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -786.243379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.243379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.023909 (E_RNA) where: Base-Base interactions energy: -538.635 where: short stacking energy: -229.040 Base-Backbone interact. energy: -0.026 local terms energy: -248.362569 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -75.045 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: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -679.032756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.032756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.561473 (E_RNA) where: Base-Base interactions energy: -455.097 where: short stacking energy: -185.107 Base-Backbone interact. energy: -0.745 local terms energy: -223.719348 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -709.613524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.613524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.529965 (E_RNA) where: Base-Base interactions energy: -485.693 where: short stacking energy: -206.426 Base-Backbone interact. energy: -0.345 local terms energy: -224.491874 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -56.685 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -661.889968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.889968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.838393 (E_RNA) where: Base-Base interactions energy: -432.313 where: short stacking energy: -197.539 Base-Backbone interact. energy: -0.605 local terms energy: -229.921147 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -60.448 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: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -615.645349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.645349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.287710 (E_RNA) where: Base-Base interactions energy: -402.882 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.209 local terms energy: -214.197539 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -55.141 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: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -627.599061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.599061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.519737 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -183.930 Base-Backbone interact. energy: -1.282 local terms energy: -213.077402 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -52.081 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: 103 Temperature: 1.300000 Total energy: -596.089391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.089391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.618945 (E_RNA) where: Base-Base interactions energy: -397.098 where: short stacking energy: -167.125 Base-Backbone interact. energy: 1.053 local terms energy: -202.574011 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -51.776 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: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -568.794166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.794166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.914922 (E_RNA) where: Base-Base interactions energy: -362.449 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.334 local terms energy: -207.131257 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -46.909 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: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -842.757908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.757908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.032837 (E_RNA) where: Base-Base interactions energy: -581.079 where: short stacking energy: -239.022 Base-Backbone interact. energy: 0.537 local terms energy: -263.490292 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -73.492 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: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -805.067433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.067433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.054861 (E_RNA) where: Base-Base interactions energy: -552.898 where: short stacking energy: -228.775 Base-Backbone interact. energy: -1.085 local terms energy: -252.071331 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -73.420 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: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -782.926153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.926153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.810700 (E_RNA) where: Base-Base interactions energy: -540.210 where: short stacking energy: -236.845 Base-Backbone interact. energy: -1.215 local terms energy: -242.385598 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -68.346 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: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -681.403509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.403509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.850879 (E_RNA) where: Base-Base interactions energy: -445.487 where: short stacking energy: -205.480 Base-Backbone interact. energy: -1.241 local terms energy: -237.122733 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -64.453 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -714.763012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.763012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.773944 (E_RNA) where: Base-Base interactions energy: -473.372 where: short stacking energy: -197.819 Base-Backbone interact. energy: -0.218 local terms energy: -242.184516 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -62.152 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -638.154826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.154826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.593405 (E_RNA) where: Base-Base interactions energy: -429.031 where: short stacking energy: -183.564 Base-Backbone interact. energy: -0.638 local terms energy: -208.924529 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -54.388 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -634.634829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.634829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.340213 (E_RNA) where: Base-Base interactions energy: -416.950 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.540 local terms energy: -217.850646 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -49.584 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: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -618.171037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.171037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.997099 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -185.126 Base-Backbone interact. energy: -0.396 local terms energy: -208.882990 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -48.734 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: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -607.544345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.544345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.788460 (E_RNA) where: Base-Base interactions energy: -416.185 where: short stacking energy: -177.968 Base-Backbone interact. energy: 2.048 local terms energy: -195.651662 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -52.127 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: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -588.382494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.382494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.908522 (E_RNA) where: Base-Base interactions energy: -411.818 where: short stacking energy: -178.665 Base-Backbone interact. energy: 0.340 local terms energy: -177.430156 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -53.308 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -859.329521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.329521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.976986 (E_RNA) where: Base-Base interactions energy: -596.680 where: short stacking energy: -248.684 Base-Backbone interact. energy: 0.805 local terms energy: -264.101656 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -74.122 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: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -794.692212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.692212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.033565 (E_RNA) where: Base-Base interactions energy: -542.574 where: short stacking energy: -226.182 Base-Backbone interact. energy: -0.230 local terms energy: -252.229721 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -69.112 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -785.870535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.870535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.282516 (E_RNA) where: Base-Base interactions energy: -525.062 where: short stacking energy: -229.638 Base-Backbone interact. energy: -3.374 local terms energy: -258.846263 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -75.423 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: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -702.987955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.987955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.813139 (E_RNA) where: Base-Base interactions energy: -460.166 where: short stacking energy: -193.760 Base-Backbone interact. energy: -0.870 local terms energy: -243.777388 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -63.117 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: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -712.916653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.916653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.143095 (E_RNA) where: Base-Base interactions energy: -481.540 where: short stacking energy: -217.779 Base-Backbone interact. energy: -1.582 local terms energy: -232.021482 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -67.889 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -669.487565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.487565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.323110 (E_RNA) where: Base-Base interactions energy: -457.963 where: short stacking energy: -193.116 Base-Backbone interact. energy: -0.868 local terms energy: -212.491924 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -638.915944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.915944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.817226 (E_RNA) where: Base-Base interactions energy: -411.464 where: short stacking energy: -183.915 Base-Backbone interact. energy: 4.194 local terms energy: -232.547018 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -51.462 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: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -610.026105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.026105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.861914 (E_RNA) where: Base-Base interactions energy: -409.055 where: short stacking energy: -161.796 Base-Backbone interact. energy: 1.195 local terms energy: -203.002034 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -44.748 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: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -605.820521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.820521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.468917 (E_RNA) where: Base-Base interactions energy: -395.217 where: short stacking energy: -169.903 Base-Backbone interact. energy: 0.311 local terms energy: -212.562469 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -595.727417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.727417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.276018 (E_RNA) where: Base-Base interactions energy: -402.414 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.516 local terms energy: -193.345849 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -55.601 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: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -854.111758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.111758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.434993 (E_RNA) where: Base-Base interactions energy: -598.408 where: short stacking energy: -249.215 Base-Backbone interact. energy: -1.025 local terms energy: -255.001378 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -78.029 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -798.212478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.212478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.050549 (E_RNA) where: Base-Base interactions energy: -533.312 where: short stacking energy: -222.956 Base-Backbone interact. energy: -0.294 local terms energy: -265.444673 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -74.412 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: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -744.469543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.469543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.034735 (E_RNA) where: Base-Base interactions energy: -507.972 where: short stacking energy: -219.609 Base-Backbone interact. energy: -0.518 local terms energy: -236.544694 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -67.773 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -697.624584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.624584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.745726 (E_RNA) where: Base-Base interactions energy: -483.543 where: short stacking energy: -207.788 Base-Backbone interact. energy: -0.724 local terms energy: -216.478482 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -721.056920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.056920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.208180 (E_RNA) where: Base-Base interactions energy: -485.581 where: short stacking energy: -211.728 Base-Backbone interact. energy: -0.865 local terms energy: -235.762604 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -653.085709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.085709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.500293 (E_RNA) where: Base-Base interactions energy: -440.593 where: short stacking energy: -193.552 Base-Backbone interact. energy: -2.233 local terms energy: -210.674668 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -635.154184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.154184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.100544 (E_RNA) where: Base-Base interactions energy: -416.935 where: short stacking energy: -177.505 Base-Backbone interact. energy: -0.375 local terms energy: -219.790432 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -58.592 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: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -624.115958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.115958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.587297 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -169.706 Base-Backbone interact. energy: -2.787 local terms energy: -197.384499 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -50.285 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: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -606.589846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.589846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.646477 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.965 local terms energy: -198.233204 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -47.976 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -580.558357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.558357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190981 (E_RNA) where: Base-Base interactions energy: -387.435 where: short stacking energy: -160.134 Base-Backbone interact. energy: -2.000 local terms energy: -191.755741 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -42.741 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: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -850.412624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.412624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.176229 (E_RNA) where: Base-Base interactions energy: -597.022 where: short stacking energy: -242.389 Base-Backbone interact. energy: -1.044 local terms energy: -253.110786 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -74.877 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -802.338618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.338618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.143854 (E_RNA) where: Base-Base interactions energy: -556.039 where: short stacking energy: -230.878 Base-Backbone interact. energy: -0.930 local terms energy: -246.175313 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -73.698 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: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -742.615230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.615230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.449617 (E_RNA) where: Base-Base interactions energy: -495.830 where: short stacking energy: -211.946 Base-Backbone interact. energy: -0.435 local terms energy: -248.184615 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -69.465 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -734.181325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.181325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.237085 (E_RNA) where: Base-Base interactions energy: -501.318 where: short stacking energy: -206.599 Base-Backbone interact. energy: -0.417 local terms energy: -233.502248 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -67.478 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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -679.041213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.041213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.895531 (E_RNA) where: Base-Base interactions energy: -456.781 where: short stacking energy: -210.488 Base-Backbone interact. energy: -1.079 local terms energy: -223.035595 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -54.892 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: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -654.957438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.957438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.576889 (E_RNA) where: Base-Base interactions energy: -454.199 where: short stacking energy: -192.038 Base-Backbone interact. energy: 2.136 local terms energy: -203.513789 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -56.729 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: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -641.041334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.041334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.565242 (E_RNA) where: Base-Base interactions energy: -433.576 where: short stacking energy: -193.528 Base-Backbone interact. energy: -0.747 local terms energy: -208.242003 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -645.921105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.921105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.186536 (E_RNA) where: Base-Base interactions energy: -425.877 where: short stacking energy: -187.456 Base-Backbone interact. energy: -0.255 local terms energy: -221.055053 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -55.573 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: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -559.612012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.612012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.520825 (E_RNA) where: Base-Base interactions energy: -391.480 where: short stacking energy: -153.919 Base-Backbone interact. energy: 3.612 local terms energy: -175.653170 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -590.505695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.505695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.538464 (E_RNA) where: Base-Base interactions energy: -385.317 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.727 local terms energy: -205.494857 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -50.776 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: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -850.822654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.822654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.413328 (E_RNA) where: Base-Base interactions energy: -598.294 where: short stacking energy: -236.031 Base-Backbone interact. energy: 3.331 local terms energy: -257.450091 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -73.137 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: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -804.309063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.309063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.661457 (E_RNA) where: Base-Base interactions energy: -551.688 where: short stacking energy: -230.457 Base-Backbone interact. energy: -0.008 local terms energy: -253.965764 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -75.790 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: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -781.722684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.722684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.335305 (E_RNA) where: Base-Base interactions energy: -539.521 where: short stacking energy: -215.719 Base-Backbone interact. energy: -0.458 local terms energy: -243.356242 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -73.497 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -746.350147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.350147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.106827 (E_RNA) where: Base-Base interactions energy: -509.910 where: short stacking energy: -220.510 Base-Backbone interact. energy: -0.604 local terms energy: -236.592691 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -68.394 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: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -680.590338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.590338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.140930 (E_RNA) where: Base-Base interactions energy: -447.737 where: short stacking energy: -195.243 Base-Backbone interact. energy: -0.138 local terms energy: -233.265066 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -59.073 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -662.267417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.267417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.902964 (E_RNA) where: Base-Base interactions energy: -447.571 where: short stacking energy: -195.231 Base-Backbone interact. energy: -1.176 local terms energy: -214.155595 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -60.125 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -679.096289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.096289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.945707 (E_RNA) where: Base-Base interactions energy: -458.243 where: short stacking energy: -190.127 Base-Backbone interact. energy: 1.144 local terms energy: -222.846760 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -61.034 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: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -608.274973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.274973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.584427 (E_RNA) where: Base-Base interactions energy: -411.247 where: short stacking energy: -181.022 Base-Backbone interact. energy: 0.651 local terms energy: -198.988739 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -46.441 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: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -590.490119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.490119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.479639 (E_RNA) where: Base-Base interactions energy: -381.806 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.725 local terms energy: -208.947990 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -53.772 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: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -580.168726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.168726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.981264 (E_RNA) where: Base-Base interactions energy: -389.599 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.392 local terms energy: -191.990581 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -46.471 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: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -839.040226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.040226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.541414 (E_RNA) where: Base-Base interactions energy: -581.744 where: short stacking energy: -236.882 Base-Backbone interact. energy: -0.949 local terms energy: -256.848641 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -72.557 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: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -799.633260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.633260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.788312 (E_RNA) where: Base-Base interactions energy: -555.801 where: short stacking energy: -244.568 Base-Backbone interact. energy: 0.473 local terms energy: -245.460540 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -74.385 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: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -791.729588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.729588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.645627 (E_RNA) where: Base-Base interactions energy: -545.157 where: short stacking energy: -231.906 Base-Backbone interact. energy: 2.098 local terms energy: -249.587326 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -73.027 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: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -751.162959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.162959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.951727 (E_RNA) where: Base-Base interactions energy: -500.879 where: short stacking energy: -222.314 Base-Backbone interact. energy: -0.966 local terms energy: -251.106177 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -71.298 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -715.396979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.396979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.712423 (E_RNA) where: Base-Base interactions energy: -488.561 where: short stacking energy: -208.597 Base-Backbone interact. energy: -0.617 local terms energy: -228.534499 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -64.481 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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -690.810392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.810392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.766287 (E_RNA) where: Base-Base interactions energy: -455.449 where: short stacking energy: -189.577 Base-Backbone interact. energy: 2.223 local terms energy: -238.540025 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -59.104 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -632.213935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.213935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.613881 (E_RNA) where: Base-Base interactions energy: -425.591 where: short stacking energy: -185.130 Base-Backbone interact. energy: -1.362 local terms energy: -205.660255 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -59.667 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -591.430388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.556264 (E_RNA) where: Base-Base interactions energy: -390.003 where: short stacking energy: -170.699 Base-Backbone interact. energy: -3.703 local terms energy: -198.850314 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -45.697 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: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -594.667881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.667881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917459 (E_RNA) where: Base-Base interactions energy: -389.565 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.848 local terms energy: -208.504734 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -595.095854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.095854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.164002 (E_RNA) where: Base-Base interactions energy: -396.807 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.343 local terms energy: -199.013499 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -44.561 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: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -825.171003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.171003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.976610 (E_RNA) where: Base-Base interactions energy: -557.276 where: short stacking energy: -245.078 Base-Backbone interact. energy: -2.037 local terms energy: -268.663668 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -60.081 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -76.461 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: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -822.663942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.663942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.336120 (E_RNA) where: Base-Base interactions energy: -570.746 where: short stacking energy: -244.089 Base-Backbone interact. energy: -0.118 local terms energy: -252.472870 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -78.099 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: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -767.118844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.118844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.078153 (E_RNA) where: Base-Base interactions energy: -534.187 where: short stacking energy: -235.950 Base-Backbone interact. energy: -1.519 local terms energy: -233.372130 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -72.265 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: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -752.502193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.502193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.039164 (E_RNA) where: Base-Base interactions energy: -518.790 where: short stacking energy: -224.351 Base-Backbone interact. energy: -0.607 local terms energy: -233.642229 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -65.814 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -725.933051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.933051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.814878 (E_RNA) where: Base-Base interactions energy: -496.180 where: short stacking energy: -220.385 Base-Backbone interact. energy: 5.197 local terms energy: -236.831255 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -69.808 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -740.237809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.237809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.248062 (E_RNA) where: Base-Base interactions energy: -506.638 where: short stacking energy: -216.149 Base-Backbone interact. energy: -2.032 local terms energy: -232.578518 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -68.566 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: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -637.285247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.285247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.229765 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -185.264 Base-Backbone interact. energy: 0.977 local terms energy: -204.914234 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -58.026 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -630.103251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.103251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.571011 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -183.616 Base-Backbone interact. energy: -0.415 local terms energy: -203.773219 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -49.058 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: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -589.386782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.386782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.012564 (E_RNA) where: Base-Base interactions energy: -406.186 where: short stacking energy: -177.339 Base-Backbone interact. energy: -0.620 local terms energy: -184.206664 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -53.207 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: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -580.134935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.134935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653200 (E_RNA) where: Base-Base interactions energy: -407.273 where: short stacking energy: -166.575 Base-Backbone interact. energy: -1.219 local terms energy: -174.160598 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -47.668 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: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -831.692835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.692835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.412511 (E_RNA) where: Base-Base interactions energy: -565.637 where: short stacking energy: -239.226 Base-Backbone interact. energy: -0.754 local terms energy: -267.021035 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -75.232 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: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -814.566257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.566257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.938851 (E_RNA) where: Base-Base interactions energy: -575.184 where: short stacking energy: -236.515 Base-Backbone interact. energy: -1.260 local terms energy: -240.495535 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -71.710 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: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -777.642858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.642858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.645135 (E_RNA) where: Base-Base interactions energy: -525.797 where: short stacking energy: -216.025 Base-Backbone interact. energy: -0.361 local terms energy: -253.487673 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -76.285 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: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -775.788581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.788581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.412357 (E_RNA) where: Base-Base interactions energy: -525.109 where: short stacking energy: -231.209 Base-Backbone interact. energy: -1.030 local terms energy: -251.273137 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -75.545 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: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -704.571468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.571468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.244555 (E_RNA) where: Base-Base interactions energy: -488.871 where: short stacking energy: -206.513 Base-Backbone interact. energy: -1.427 local terms energy: -214.945976 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -60.252 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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -735.906015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.906015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.599564 (E_RNA) where: Base-Base interactions energy: -501.933 where: short stacking energy: -212.135 Base-Backbone interact. energy: 0.180 local terms energy: -234.847079 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -64.222 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: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -628.256340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.256340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.126521 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -170.068 Base-Backbone interact. energy: -1.449 local terms energy: -214.071301 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -594.267068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.267068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.173799 (E_RNA) where: Base-Base interactions energy: -405.262 where: short stacking energy: -167.165 Base-Backbone interact. energy: 0.318 local terms energy: -192.229634 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -592.114293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.114293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.510666 (E_RNA) where: Base-Base interactions energy: -399.927 where: short stacking energy: -156.734 Base-Backbone interact. energy: -1.208 local terms energy: -194.375426 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -596.009869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.009869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.683654 (E_RNA) where: Base-Base interactions energy: -412.105 where: short stacking energy: -188.357 Base-Backbone interact. energy: -0.723 local terms energy: -185.854922 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -48.807 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: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -833.917860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.917860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.140214 (E_RNA) where: Base-Base interactions energy: -574.127 where: short stacking energy: -242.013 Base-Backbone interact. energy: -1.695 local terms energy: -259.318275 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -74.324 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -802.216485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.216485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.382111 (E_RNA) where: Base-Base interactions energy: -555.983 where: short stacking energy: -238.536 Base-Backbone interact. energy: -1.272 local terms energy: -246.127218 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -73.089 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -797.593436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.593436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.972649 (E_RNA) where: Base-Base interactions energy: -547.507 where: short stacking energy: -244.102 Base-Backbone interact. energy: 0.579 local terms energy: -251.043926 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -81.798 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -753.341340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.341340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.394759 (E_RNA) where: Base-Base interactions energy: -495.931 where: short stacking energy: -213.852 Base-Backbone interact. energy: -0.314 local terms energy: -258.149273 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -55.476 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -73.363 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: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -751.789758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.789758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.442154 (E_RNA) where: Base-Base interactions energy: -521.153 where: short stacking energy: -212.445 Base-Backbone interact. energy: -0.706 local terms energy: -230.582723 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -72.234 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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -729.745509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.745509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.958430 (E_RNA) where: Base-Base interactions energy: -491.981 where: short stacking energy: -207.020 Base-Backbone interact. energy: -2.213 local terms energy: -236.764866 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -65.843 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: 112 Temperature: 1.200000 Total energy: -613.482928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.482928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.563756 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -175.441 Base-Backbone interact. energy: -0.296 local terms energy: -185.603656 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -53.093 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: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -620.417778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.417778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.922809 (E_RNA) where: Base-Base interactions energy: -427.319 where: short stacking energy: -175.090 Base-Backbone interact. energy: 1.322 local terms energy: -195.926623 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -44.885 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: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -577.017896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.017896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.441061 (E_RNA) where: Base-Base interactions energy: -389.687 where: short stacking energy: -169.142 Base-Backbone interact. energy: -1.136 local terms energy: -187.618160 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -47.677 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: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -582.214752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.214752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.520019 (E_RNA) where: Base-Base interactions energy: -375.812 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.718 local terms energy: -206.989830 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -836.863857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.863857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.088041 (E_RNA) where: Base-Base interactions energy: -579.085 where: short stacking energy: -232.084 Base-Backbone interact. energy: -0.193 local terms energy: -257.809899 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -74.532 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -793.589748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.589748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.608582 (E_RNA) where: Base-Base interactions energy: -546.727 where: short stacking energy: -226.376 Base-Backbone interact. energy: -0.079 local terms energy: -247.802450 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -71.918 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: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -784.459631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.459631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.173729 (E_RNA) where: Base-Base interactions energy: -541.890 where: short stacking energy: -234.646 Base-Backbone interact. energy: 0.280 local terms energy: -243.563425 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -65.934 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: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -761.604254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.604254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.001824 (E_RNA) where: Base-Base interactions energy: -532.851 where: short stacking energy: -217.018 Base-Backbone interact. energy: -0.409 local terms energy: -228.741928 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -69.408 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: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -737.778121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.778121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.519377 (E_RNA) where: Base-Base interactions energy: -524.175 where: short stacking energy: -215.098 Base-Backbone interact. energy: 0.321 local terms energy: -214.664896 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -66.968 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -736.654321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.654321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.401155 (E_RNA) where: Base-Base interactions energy: -505.207 where: short stacking energy: -226.222 Base-Backbone interact. energy: -2.145 local terms energy: -230.049051 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -67.639 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: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -625.084262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.084262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.640433 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -177.923 Base-Backbone interact. energy: -0.370 local terms energy: -216.810283 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -615.952977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.952977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.989249 (E_RNA) where: Base-Base interactions energy: -403.532 where: short stacking energy: -192.735 Base-Backbone interact. energy: -1.107 local terms energy: -212.350202 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -629.894867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.894867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.419896 (E_RNA) where: Base-Base interactions energy: -426.392 where: short stacking energy: -187.483 Base-Backbone interact. energy: -0.072 local terms energy: -203.955630 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -57.418 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: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -592.982937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.982937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.193666 (E_RNA) where: Base-Base interactions energy: -405.747 where: short stacking energy: -179.853 Base-Backbone interact. energy: 2.063 local terms energy: -190.509603 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -812.368463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.368463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.725583 (E_RNA) where: Base-Base interactions energy: -554.223 where: short stacking energy: -241.433 Base-Backbone interact. energy: -0.334 local terms energy: -260.168023 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -75.281 Dist. restrs. and SS energy: 2.357 (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: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -818.490032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.490032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.337173 (E_RNA) where: Base-Base interactions energy: -576.292 where: short stacking energy: -225.551 Base-Backbone interact. energy: -0.506 local terms energy: -242.539335 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -75.208 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: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -793.299729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.299729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.991907 (E_RNA) where: Base-Base interactions energy: -536.041 where: short stacking energy: -228.782 Base-Backbone interact. energy: -1.170 local terms energy: -256.781373 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -76.278 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: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -764.018562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.018562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.755693 (E_RNA) where: Base-Base interactions energy: -520.061 where: short stacking energy: -217.728 Base-Backbone interact. energy: -0.696 local terms energy: -244.998650 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -68.576 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: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -702.741923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.741923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.988444 (E_RNA) where: Base-Base interactions energy: -487.474 where: short stacking energy: -194.149 Base-Backbone interact. energy: -1.427 local terms energy: -215.087916 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -55.975 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: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -626.849544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.849544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.304877 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -193.399 Base-Backbone interact. energy: -1.664 local terms energy: -220.484226 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -640.128934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.128934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.906234 (E_RNA) where: Base-Base interactions energy: -418.928 where: short stacking energy: -181.957 Base-Backbone interact. energy: -0.202 local terms energy: -222.776462 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -611.405691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.405691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.746703 (E_RNA) where: Base-Base interactions energy: -409.127 where: short stacking energy: -174.336 Base-Backbone interact. energy: -0.115 local terms energy: -203.504330 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -574.393077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.393077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.757644 (E_RNA) where: Base-Base interactions energy: -375.791 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.111 local terms energy: -202.855852 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -50.185 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: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -601.739228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.739228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.981591 (E_RNA) where: Base-Base interactions energy: -389.742 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.277 local terms energy: -212.961703 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -46.090 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: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -803.479260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.479260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.968733 (E_RNA) where: Base-Base interactions energy: -545.014 where: short stacking energy: -223.158 Base-Backbone interact. energy: -1.867 local terms energy: -258.088059 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -71.178 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: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -818.705744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.705744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.326673 (E_RNA) where: Base-Base interactions energy: -566.672 where: short stacking energy: -229.504 Base-Backbone interact. energy: -1.592 local terms energy: -252.062935 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -71.638 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: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -793.294917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.294917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.679613 (E_RNA) where: Base-Base interactions energy: -541.115 where: short stacking energy: -209.304 Base-Backbone interact. energy: -0.683 local terms energy: -251.881522 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -71.831 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -727.582271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.582271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.498218 (E_RNA) where: Base-Base interactions energy: -487.675 where: short stacking energy: -208.892 Base-Backbone interact. energy: -0.853 local terms energy: -239.970749 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -65.067 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: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -758.743839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.743839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.449612 (E_RNA) where: Base-Base interactions energy: -518.122 where: short stacking energy: -217.190 Base-Backbone interact. energy: 0.621 local terms energy: -241.948555 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -71.857 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: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -646.678900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.678900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.956924 (E_RNA) where: Base-Base interactions energy: -409.344 where: short stacking energy: -187.339 Base-Backbone interact. energy: -0.115 local terms energy: -238.498145 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -55.922 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: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -650.004201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.004201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.077523 (E_RNA) where: Base-Base interactions energy: -443.586 where: short stacking energy: -173.919 Base-Backbone interact. energy: -0.292 local terms energy: -207.199330 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -53.839 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -599.158525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.158525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.399884 (E_RNA) where: Base-Base interactions energy: -411.967 where: short stacking energy: -184.478 Base-Backbone interact. energy: -0.571 local terms energy: -187.862566 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -48.192 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: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -603.075206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.075206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.593783 (E_RNA) where: Base-Base interactions energy: -404.878 where: short stacking energy: -171.566 Base-Backbone interact. energy: 0.146 local terms energy: -198.860986 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -54.602 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: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -590.380361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.380361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.701087 (E_RNA) where: Base-Base interactions energy: -400.499 where: short stacking energy: -180.984 Base-Backbone interact. energy: -0.686 local terms energy: -193.516544 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -824.178294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.178294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.277741 (E_RNA) where: Base-Base interactions energy: -560.012 where: short stacking energy: -241.203 Base-Backbone interact. energy: -0.633 local terms energy: -264.632652 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -80.060 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: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -805.434663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.434663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.383919 (E_RNA) where: Base-Base interactions energy: -555.301 where: short stacking energy: -230.235 Base-Backbone interact. energy: -0.173 local terms energy: -251.910259 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -76.279 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -794.460229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.460229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.530249 (E_RNA) where: Base-Base interactions energy: -559.792 where: short stacking energy: -227.900 Base-Backbone interact. energy: -0.734 local terms energy: -236.003581 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -70.556 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: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -749.038470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.038470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.355394 (E_RNA) where: Base-Base interactions energy: -521.706 where: short stacking energy: -225.418 Base-Backbone interact. energy: -0.479 local terms energy: -227.169897 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -62.263 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -762.219853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.219853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.117947 (E_RNA) where: Base-Base interactions energy: -520.616 where: short stacking energy: -219.686 Base-Backbone interact. energy: -0.332 local terms energy: -242.169679 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -71.619 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: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -644.966035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.966035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.431372 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -185.080 Base-Backbone interact. energy: -2.748 local terms energy: -229.587186 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -60.529 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: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -691.330996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.330996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.349089 (E_RNA) where: Base-Base interactions energy: -474.747 where: short stacking energy: -196.290 Base-Backbone interact. energy: 1.109 local terms energy: -218.710653 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -602.982397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.982397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.966686 (E_RNA) where: Base-Base interactions energy: -400.611 where: short stacking energy: -177.539 Base-Backbone interact. energy: -0.116 local terms energy: -203.240064 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -46.051 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: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -610.493353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.493353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.126465 (E_RNA) where: Base-Base interactions energy: -405.376 where: short stacking energy: -175.822 Base-Backbone interact. energy: -0.414 local terms energy: -206.337168 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -53.117 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: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -572.629070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276254 (E_RNA) where: Base-Base interactions energy: -382.936 where: short stacking energy: -152.465 Base-Backbone interact. energy: -1.882 local terms energy: -190.458825 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -52.175 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: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -809.211007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.211007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.539063 (E_RNA) where: Base-Base interactions energy: -559.879 where: short stacking energy: -236.694 Base-Backbone interact. energy: -0.902 local terms energy: -248.758031 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -75.316 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -801.669137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.669137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.275575 (E_RNA) where: Base-Base interactions energy: -557.427 where: short stacking energy: -213.065 Base-Backbone interact. energy: -2.360 local terms energy: -242.488390 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -63.462 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: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -791.727026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.727026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.547847 (E_RNA) where: Base-Base interactions energy: -538.833 where: short stacking energy: -230.274 Base-Backbone interact. energy: -0.138 local terms energy: -254.576327 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -72.701 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: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -775.665100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.665100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.108312 (E_RNA) where: Base-Base interactions energy: -533.359 where: short stacking energy: -227.434 Base-Backbone interact. energy: -0.426 local terms energy: -242.322793 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -75.430 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: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -728.787805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.787805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.736561 (E_RNA) where: Base-Base interactions energy: -493.948 where: short stacking energy: -208.243 Base-Backbone interact. energy: -1.990 local terms energy: -235.798243 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -73.182 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: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -686.448872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.448872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.095603 (E_RNA) where: Base-Base interactions energy: -456.485 where: short stacking energy: -198.475 Base-Backbone interact. energy: -1.284 local terms energy: -229.326654 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -59.519 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: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -639.727124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.727124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.871467 (E_RNA) where: Base-Base interactions energy: -420.697 where: short stacking energy: -190.858 Base-Backbone interact. energy: 0.368 local terms energy: -221.542554 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -59.779 Dist. restrs. and SS energy: 2.144 (S_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: 117 Temperature: 1.250000 Total energy: -621.981880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.981880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.892023 (E_RNA) where: Base-Base interactions energy: -406.647 where: short stacking energy: -177.075 Base-Backbone interact. energy: -1.116 local terms energy: -215.128269 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -59.486 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -596.964280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.964280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.226758 (E_RNA) where: Base-Base interactions energy: -408.396 where: short stacking energy: -176.700 Base-Backbone interact. energy: 0.972 local terms energy: -191.802521 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 2.262 (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: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -575.987357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.987357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.763155 (E_RNA) where: Base-Base interactions energy: -393.131 where: short stacking energy: -170.020 Base-Backbone interact. energy: -1.410 local terms energy: -182.221756 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -834.992971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.992971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.265865 (E_RNA) where: Base-Base interactions energy: -589.960 where: short stacking energy: -235.629 Base-Backbone interact. energy: -0.372 local terms energy: -245.934381 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -70.216 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: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -797.199531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.199531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.189406 (E_RNA) where: Base-Base interactions energy: -547.755 where: short stacking energy: -238.823 Base-Backbone interact. energy: 0.995 local terms energy: -253.429954 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -75.144 Dist. restrs. and SS energy: 2.990 (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: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -804.835558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.835558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.530310 (E_RNA) where: Base-Base interactions energy: -544.930 where: short stacking energy: -245.471 Base-Backbone interact. energy: -1.212 local terms energy: -259.389194 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -78.635 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: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -756.467235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.467235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.096353 (E_RNA) where: Base-Base interactions energy: -515.228 where: short stacking energy: -211.764 Base-Backbone interact. energy: -0.143 local terms energy: -241.725427 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -66.639 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -726.443236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.443236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.402464 (E_RNA) where: Base-Base interactions energy: -495.761 where: short stacking energy: -222.664 Base-Backbone interact. energy: -0.819 local terms energy: -230.822415 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -66.376 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: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -720.094116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.094116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.391978 (E_RNA) where: Base-Base interactions energy: -502.912 where: short stacking energy: -212.794 Base-Backbone interact. energy: 4.090 local terms energy: -223.569555 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -67.281 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -622.612942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.612942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.472223 (E_RNA) where: Base-Base interactions energy: -401.343 where: short stacking energy: -181.242 Base-Backbone interact. energy: 0.273 local terms energy: -222.401815 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -60.352 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: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -624.087617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.087617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.620437 (E_RNA) where: Base-Base interactions energy: -410.044 where: short stacking energy: -174.766 Base-Backbone interact. energy: -0.183 local terms energy: -215.394148 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -579.486717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.486717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.528270 (E_RNA) where: Base-Base interactions energy: -396.107 where: short stacking energy: -169.362 Base-Backbone interact. energy: 0.985 local terms energy: -185.406939 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -566.063919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.063919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.033171 (E_RNA) where: Base-Base interactions energy: -379.357 where: short stacking energy: -151.265 Base-Backbone interact. energy: 1.071 local terms energy: -188.747074 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -815.946163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.946163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.197943 (E_RNA) where: Base-Base interactions energy: -570.613 where: short stacking energy: -223.451 Base-Backbone interact. energy: 0.467 local terms energy: -249.052022 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -67.912 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: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -821.517878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.517878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.195162 (E_RNA) where: Base-Base interactions energy: -573.239 where: short stacking energy: -236.807 Base-Backbone interact. energy: -0.724 local terms energy: -248.232041 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -74.077 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -780.657665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.657665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.016327 (E_RNA) where: Base-Base interactions energy: -521.385 where: short stacking energy: -235.954 Base-Backbone interact. energy: -1.329 local terms energy: -259.302345 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -76.316 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -739.742942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.742942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.037527 (E_RNA) where: Base-Base interactions energy: -502.030 where: short stacking energy: -219.669 Base-Backbone interact. energy: 1.275 local terms energy: -240.281981 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -68.188 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: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -682.625171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.625171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.208651 (E_RNA) where: Base-Base interactions energy: -451.054 where: short stacking energy: -183.837 Base-Backbone interact. energy: -3.126 local terms energy: -229.029153 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -58.234 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: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -659.564923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.564923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.479734 (E_RNA) where: Base-Base interactions energy: -440.388 where: short stacking energy: -196.093 Base-Backbone interact. energy: -0.878 local terms energy: -219.213990 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -56.926 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: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -630.457181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.457181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.567204 (E_RNA) where: Base-Base interactions energy: -432.042 where: short stacking energy: -179.992 Base-Backbone interact. energy: 0.680 local terms energy: -200.204974 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -48.586 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: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -625.320096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.320096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.070389 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -192.741 Base-Backbone interact. energy: 0.716 local terms energy: -199.600735 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -54.765 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: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -613.256957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.256957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.383882 (E_RNA) where: Base-Base interactions energy: -411.239 where: short stacking energy: -180.274 Base-Backbone interact. energy: -0.326 local terms energy: -202.819211 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -49.627 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: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -563.527482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.527482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.919601 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.713 local terms energy: -181.271517 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.701 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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -816.107790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.107790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.556829 (E_RNA) where: Base-Base interactions energy: -560.468 where: short stacking energy: -229.621 Base-Backbone interact. energy: -1.447 local terms energy: -254.641740 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -62.887 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -801.251738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.251738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.536298 (E_RNA) where: Base-Base interactions energy: -534.049 where: short stacking energy: -232.009 Base-Backbone interact. energy: -0.107 local terms energy: -267.380162 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -74.107 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -790.880285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.880285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.784855 (E_RNA) where: Base-Base interactions energy: -541.371 where: short stacking energy: -231.006 Base-Backbone interact. energy: -0.643 local terms energy: -249.770669 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -73.449 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -713.819517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.819517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.573246 (E_RNA) where: Base-Base interactions energy: -488.520 where: short stacking energy: -202.219 Base-Backbone interact. energy: 2.283 local terms energy: -228.336051 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -57.910 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -711.511727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.511727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.293123 (E_RNA) where: Base-Base interactions energy: -483.172 where: short stacking energy: -199.899 Base-Backbone interact. energy: -0.575 local terms energy: -228.545772 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -56.720 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -652.451628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.451628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.084358 (E_RNA) where: Base-Base interactions energy: -431.610 where: short stacking energy: -186.508 Base-Backbone interact. energy: -0.751 local terms energy: -220.723592 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -54.354 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: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -632.582204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.582204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.138051 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -191.382 Base-Backbone interact. energy: 0.052 local terms energy: -206.247890 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -53.987 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: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -617.978174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.978174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.929034 (E_RNA) where: Base-Base interactions energy: -419.096 where: short stacking energy: -189.403 Base-Backbone interact. energy: -0.518 local terms energy: -199.315392 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -51.066 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: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -583.779080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.779080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.884424 (E_RNA) where: Base-Base interactions energy: -396.244 where: short stacking energy: -173.412 Base-Backbone interact. energy: -0.608 local terms energy: -188.032986 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -48.285 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: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -572.467508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.467508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.500965 (E_RNA) where: Base-Base interactions energy: -385.148 where: short stacking energy: -152.267 Base-Backbone interact. energy: -1.172 local terms energy: -187.181599 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -39.487 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: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -828.306203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.306203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.894570 (E_RNA) where: Base-Base interactions energy: -582.481 where: short stacking energy: -232.190 Base-Backbone interact. energy: -1.426 local terms energy: -244.987564 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -69.744 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: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -827.364488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.364488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.618294 (E_RNA) where: Base-Base interactions energy: -566.191 where: short stacking energy: -246.073 Base-Backbone interact. energy: -0.913 local terms energy: -261.514533 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -80.346 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -801.223172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.223172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.724990 (E_RNA) where: Base-Base interactions energy: -547.718 where: short stacking energy: -241.908 Base-Backbone interact. energy: -0.073 local terms energy: -253.934008 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -75.711 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: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -721.417715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.417715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.174167 (E_RNA) where: Base-Base interactions energy: -475.394 where: short stacking energy: -207.402 Base-Backbone interact. energy: -1.003 local terms energy: -245.777020 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -65.902 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: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -729.084695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.084695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.809129 (E_RNA) where: Base-Base interactions energy: -502.923 where: short stacking energy: -220.133 Base-Backbone interact. energy: -0.149 local terms energy: -226.736990 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -64.232 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: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -671.363801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.363801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.285808 (E_RNA) where: Base-Base interactions energy: -446.136 where: short stacking energy: -215.658 Base-Backbone interact. energy: 2.353 local terms energy: -229.502764 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -70.050 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: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -615.292782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.292782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.776857 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -178.836 Base-Backbone interact. energy: -0.382 local terms energy: -204.060442 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -608.073066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.073066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.334123 (E_RNA) where: Base-Base interactions energy: -418.027 where: short stacking energy: -170.401 Base-Backbone interact. energy: 1.752 local terms energy: -193.059513 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -45.307 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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -616.293577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.293577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.618040 (E_RNA) where: Base-Base interactions energy: -415.509 where: short stacking energy: -188.671 Base-Backbone interact. energy: -0.092 local terms energy: -203.017007 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -55.891 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: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -587.559723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.559723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.373521 (E_RNA) where: Base-Base interactions energy: -386.159 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.518 local terms energy: -202.696629 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -51.292 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: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -819.986909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.986909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.473789 (E_RNA) where: Base-Base interactions energy: -556.228 where: short stacking energy: -241.894 Base-Backbone interact. energy: -0.773 local terms energy: -264.472825 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -73.494 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: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -821.995154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.995154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.554838 (E_RNA) where: Base-Base interactions energy: -571.029 where: short stacking energy: -223.466 Base-Backbone interact. energy: -2.365 local terms energy: -250.160411 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -68.281 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: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -735.691306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.691306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.372301 (E_RNA) where: Base-Base interactions energy: -511.401 where: short stacking energy: -216.791 Base-Backbone interact. energy: -0.568 local terms energy: -224.403027 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -747.718238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.718238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.493080 (E_RNA) where: Base-Base interactions energy: -516.679 where: short stacking energy: -213.418 Base-Backbone interact. energy: -0.799 local terms energy: -231.014960 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -74.450 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -726.860586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.860586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.329497 (E_RNA) where: Base-Base interactions energy: -508.783 where: short stacking energy: -213.983 Base-Backbone interact. energy: -0.889 local terms energy: -218.657404 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -63.262 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -665.697598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.697598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.167514 (E_RNA) where: Base-Base interactions energy: -442.413 where: short stacking energy: -186.649 Base-Backbone interact. energy: -0.675 local terms energy: -223.079743 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -59.048 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: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -624.542316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.542316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.131239 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -170.675 Base-Backbone interact. energy: -1.131 local terms energy: -209.166606 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -48.698 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: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -599.142262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.142262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194648 (E_RNA) where: Base-Base interactions energy: -404.429 where: short stacking energy: -175.837 Base-Backbone interact. energy: 1.313 local terms energy: -197.077678 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -54.327 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: 122 Temperature: 1.300000 Total energy: -592.502042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.326239 (E_RNA) where: Base-Base interactions energy: -409.138 where: short stacking energy: -181.991 Base-Backbone interact. energy: -0.693 local terms energy: -183.495762 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -47.362 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: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -588.602319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.602319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.306386 (E_RNA) where: Base-Base interactions energy: -386.873 where: short stacking energy: -149.395 Base-Backbone interact. energy: -0.617 local terms energy: -202.815875 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -41.685 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: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -820.491996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.491996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.260487 (E_RNA) where: Base-Base interactions energy: -557.675 where: short stacking energy: -252.532 Base-Backbone interact. energy: -0.738 local terms energy: -262.847509 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -77.735 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -814.430531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.430531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.923039 (E_RNA) where: Base-Base interactions energy: -573.901 where: short stacking energy: -225.764 Base-Backbone interact. energy: -0.939 local terms energy: -240.083337 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -66.993 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -763.121980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.121980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.506279 (E_RNA) where: Base-Base interactions energy: -518.806 where: short stacking energy: -213.696 Base-Backbone interact. energy: -0.305 local terms energy: -245.395710 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -70.352 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -751.559886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.559886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.776426 (E_RNA) where: Base-Base interactions energy: -507.231 where: short stacking energy: -205.370 Base-Backbone interact. energy: -0.335 local terms energy: -245.210307 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -69.817 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: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -692.262804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.262804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.242459 (E_RNA) where: Base-Base interactions energy: -469.014 where: short stacking energy: -201.673 Base-Backbone interact. energy: -1.460 local terms energy: -222.768845 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -62.079 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: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -646.618770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.618770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.807682 (E_RNA) where: Base-Base interactions energy: -442.628 where: short stacking energy: -208.096 Base-Backbone interact. energy: -1.179 local terms energy: -203.999942 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -60.454 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -626.905335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.905335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.385845 (E_RNA) where: Base-Base interactions energy: -431.608 where: short stacking energy: -176.845 Base-Backbone interact. energy: -0.595 local terms energy: -196.183195 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -48.526 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: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -613.338479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.338479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.853862 (E_RNA) where: Base-Base interactions energy: -403.044 where: short stacking energy: -163.168 Base-Backbone interact. energy: -1.319 local terms energy: -209.490289 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -596.663846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.663846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.881128 (E_RNA) where: Base-Base interactions energy: -393.455 where: short stacking energy: -181.256 Base-Backbone interact. energy: -0.549 local terms energy: -203.877066 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -51.378 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: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -607.814413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.814413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.051217 (E_RNA) where: Base-Base interactions energy: -399.975 where: short stacking energy: -173.927 Base-Backbone interact. energy: -0.381 local terms energy: -209.695850 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -825.156904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.156904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.671724 (E_RNA) where: Base-Base interactions energy: -577.020 where: short stacking energy: -239.063 Base-Backbone interact. energy: -2.000 local terms energy: -246.651945 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -69.678 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: 124 Temperature: 0.950000 Total energy: -812.320377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.320377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.305872 (E_RNA) where: Base-Base interactions energy: -558.790 where: short stacking energy: -242.894 Base-Backbone interact. energy: -3.519 local terms energy: -250.996872 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -76.333 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -767.898037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.898037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.617680 (E_RNA) where: Base-Base interactions energy: -520.964 where: short stacking energy: -224.877 Base-Backbone interact. energy: -0.171 local terms energy: -247.482868 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -74.119 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: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -748.436537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.436537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.889227 (E_RNA) where: Base-Base interactions energy: -511.043 where: short stacking energy: -225.222 Base-Backbone interact. energy: 0.139 local terms energy: -239.985237 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -71.491 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -695.561678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.561678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.269983 (E_RNA) where: Base-Base interactions energy: -467.023 where: short stacking energy: -201.701 Base-Backbone interact. energy: -0.513 local terms energy: -228.733813 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -61.312 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: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -656.515333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.515333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.528773 (E_RNA) where: Base-Base interactions energy: -449.242 where: short stacking energy: -206.105 Base-Backbone interact. energy: -0.534 local terms energy: -207.752715 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -57.190 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: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -634.628409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.628409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.288398 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -183.998 Base-Backbone interact. energy: -0.390 local terms energy: -204.030085 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -51.412 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: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -600.742755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.742755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.480330 (E_RNA) where: Base-Base interactions energy: -406.245 where: short stacking energy: -185.770 Base-Backbone interact. energy: 1.098 local terms energy: -197.333374 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -47.156 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: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -614.751479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.751479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.741225 (E_RNA) where: Base-Base interactions energy: -412.008 where: short stacking energy: -186.457 Base-Backbone interact. energy: -0.188 local terms energy: -203.545454 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -57.759 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: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -567.823695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.823695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.110193 (E_RNA) where: Base-Base interactions energy: -379.522 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.205 local terms energy: -189.383203 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -821.871029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.871029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.561065 (E_RNA) where: Base-Base interactions energy: -572.059 where: short stacking energy: -217.224 Base-Backbone interact. energy: -1.053 local terms energy: -250.449195 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -68.542 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: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -818.995521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.995521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.233161 (E_RNA) where: Base-Base interactions energy: -553.920 where: short stacking energy: -250.212 Base-Backbone interact. energy: -2.367 local terms energy: -263.946361 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -76.000 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: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -781.401808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.401808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.273290 (E_RNA) where: Base-Base interactions energy: -539.615 where: short stacking energy: -235.661 Base-Backbone interact. energy: -0.313 local terms energy: -242.344531 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -53.076 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -74.583 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -709.893185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.893185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.570843 (E_RNA) where: Base-Base interactions energy: -473.650 where: short stacking energy: -201.055 Base-Backbone interact. energy: -0.443 local terms energy: -238.478144 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -65.088 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: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -700.748833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.748833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.840129 (E_RNA) where: Base-Base interactions energy: -478.653 where: short stacking energy: -215.173 Base-Backbone interact. energy: 0.527 local terms energy: -223.713713 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -68.370 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: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -660.155615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.155615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.634248 (E_RNA) where: Base-Base interactions energy: -427.958 where: short stacking energy: -176.090 Base-Backbone interact. energy: -0.200 local terms energy: -233.476441 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -54.912 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: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -639.082239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.082239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.235342 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -185.626 Base-Backbone interact. energy: -2.066 local terms energy: -216.958206 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -624.980125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.980125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.707641 (E_RNA) where: Base-Base interactions energy: -410.021 where: short stacking energy: -176.664 Base-Backbone interact. energy: 2.878 local terms energy: -219.564380 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -600.034616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.034616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.623457 (E_RNA) where: Base-Base interactions energy: -414.714 where: short stacking energy: -182.114 Base-Backbone interact. energy: -1.026 local terms energy: -185.882645 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -53.976 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: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -582.490880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.490880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.049298 (E_RNA) where: Base-Base interactions energy: -391.755 where: short stacking energy: -171.878 Base-Backbone interact. energy: -0.874 local terms energy: -192.420509 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -55.481 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -813.350412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.350412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.169291 (E_RNA) where: Base-Base interactions energy: -563.315 where: short stacking energy: -254.034 Base-Backbone interact. energy: -0.727 local terms energy: -252.127498 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -72.835 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -807.007486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.007486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.523748 (E_RNA) where: Base-Base interactions energy: -564.732 where: short stacking energy: -228.484 Base-Backbone interact. energy: -0.627 local terms energy: -243.165190 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -767.523209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.523209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.865064 (E_RNA) where: Base-Base interactions energy: -519.499 where: short stacking energy: -223.279 Base-Backbone interact. energy: 0.813 local terms energy: -249.179771 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -71.458 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -725.635521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.635521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.312220 (E_RNA) where: Base-Base interactions energy: -500.398 where: short stacking energy: -199.366 Base-Backbone interact. energy: -0.725 local terms energy: -225.189165 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -62.862 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: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -687.469132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.469132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.822753 (E_RNA) where: Base-Base interactions energy: -464.694 where: short stacking energy: -201.663 Base-Backbone interact. energy: 1.880 local terms energy: -227.008888 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -62.634 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: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -659.135205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.135205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.948736 (E_RNA) where: Base-Base interactions energy: -439.082 where: short stacking energy: -197.798 Base-Backbone interact. energy: -1.419 local terms energy: -220.447696 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -59.346 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: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -622.824606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.824606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.955829 (E_RNA) where: Base-Base interactions energy: -426.355 where: short stacking energy: -185.704 Base-Backbone interact. energy: -0.610 local terms energy: -196.990343 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -620.106846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.106846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.562306 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -177.467 Base-Backbone interact. energy: -1.500 local terms energy: -202.537604 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -585.979660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.979660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.706493 (E_RNA) where: Base-Base interactions energy: -405.268 where: short stacking energy: -162.222 Base-Backbone interact. energy: 1.478 local terms energy: -182.916151 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -44.162 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: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -588.713955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.713955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.176032 (E_RNA) where: Base-Base interactions energy: -392.385 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.582 local terms energy: -200.209026 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 4.462 (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: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -829.777175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.777175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.178345 (E_RNA) where: Base-Base interactions energy: -564.584 where: short stacking energy: -242.337 Base-Backbone interact. energy: -1.286 local terms energy: -265.308218 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -75.114 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: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -795.028788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.028788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.599490 (E_RNA) where: Base-Base interactions energy: -553.466 where: short stacking energy: -208.486 Base-Backbone interact. energy: -2.938 local terms energy: -239.195560 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -64.456 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -765.045705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.045705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.451227 (E_RNA) where: Base-Base interactions energy: -530.481 where: short stacking energy: -217.365 Base-Backbone interact. energy: -0.163 local terms energy: -235.807595 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -62.237 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -738.423907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.423907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.781581 (E_RNA) where: Base-Base interactions energy: -502.606 where: short stacking energy: -214.066 Base-Backbone interact. energy: -0.187 local terms energy: -236.988573 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -73.550 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: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -720.782871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.782871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.717257 (E_RNA) where: Base-Base interactions energy: -491.712 where: short stacking energy: -209.716 Base-Backbone interact. energy: 0.488 local terms energy: -230.493400 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -68.921 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -640.992923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.992923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.686788 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -194.963 Base-Backbone interact. energy: -0.910 local terms energy: -205.745572 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -52.607 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -670.762100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.762100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.769889 (E_RNA) where: Base-Base interactions energy: -474.443 where: short stacking energy: -195.686 Base-Backbone interact. energy: -0.536 local terms energy: -197.791618 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -55.429 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -605.505853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.505853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.545705 (E_RNA) where: Base-Base interactions energy: -412.822 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.174 local terms energy: -193.549612 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -568.462620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.462620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.992855 (E_RNA) where: Base-Base interactions energy: -374.078 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.810 local terms energy: -196.104183 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -48.640 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: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -549.624068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.624068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.243170 (E_RNA) where: Base-Base interactions energy: -361.551 where: short stacking energy: -136.626 Base-Backbone interact. energy: -0.961 local terms energy: -189.730996 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -39.151 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: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -838.713089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.713089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.058510 (E_RNA) where: Base-Base interactions energy: -569.364 where: short stacking energy: -250.235 Base-Backbone interact. energy: -0.266 local terms energy: -271.428420 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -79.058 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: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -811.400210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.400210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.082667 (E_RNA) where: Base-Base interactions energy: -562.878 where: short stacking energy: -222.502 Base-Backbone interact. energy: 0.613 local terms energy: -249.817651 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -68.341 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: 128 Temperature: 1.000000 Total energy: -766.229209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.229209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.825316 (E_RNA) where: Base-Base interactions energy: -521.494 where: short stacking energy: -214.101 Base-Backbone interact. energy: -1.415 local terms energy: -243.916271 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -65.372 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: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -723.869013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.869013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.949390 (E_RNA) where: Base-Base interactions energy: -487.096 where: short stacking energy: -211.313 Base-Backbone interact. energy: 0.403 local terms energy: -238.256803 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -66.005 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: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -724.738025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.738025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.409665 (E_RNA) where: Base-Base interactions energy: -497.682 where: short stacking energy: -210.068 Base-Backbone interact. energy: -0.592 local terms energy: -228.135348 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -65.980 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: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -654.015383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.015383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.010624 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -187.497 Base-Backbone interact. energy: -0.641 local terms energy: -216.634018 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -631.142451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.142451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.905180 (E_RNA) where: Base-Base interactions energy: -413.594 where: short stacking energy: -178.021 Base-Backbone interact. energy: -0.932 local terms energy: -217.378718 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -55.647 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -589.162698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.162698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.867190 (E_RNA) where: Base-Base interactions energy: -389.121 where: short stacking energy: -167.515 Base-Backbone interact. energy: 2.742 local terms energy: -204.488684 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -46.349 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -590.899755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.899755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.675147 (E_RNA) where: Base-Base interactions energy: -407.085 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.690 local terms energy: -183.899883 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -574.116329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.116329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.735560 (E_RNA) where: Base-Base interactions energy: -374.837 where: short stacking energy: -159.136 Base-Backbone interact. energy: 1.356 local terms energy: -202.255178 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -49.374 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: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -819.634437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.634437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.487867 (E_RNA) where: Base-Base interactions energy: -558.132 where: short stacking energy: -245.098 Base-Backbone interact. energy: -0.456 local terms energy: -261.900692 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -77.444 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -822.266256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.266256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.629304 (E_RNA) where: Base-Base interactions energy: -557.800 where: short stacking energy: -212.844 Base-Backbone interact. energy: -1.221 local terms energy: -263.608193 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -73.405 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -780.896460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.896460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.995237 (E_RNA) where: Base-Base interactions energy: -529.475 where: short stacking energy: -223.982 Base-Backbone interact. energy: -0.341 local terms energy: -252.179259 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -70.633 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: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -754.870651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.870651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.152478 (E_RNA) where: Base-Base interactions energy: -510.433 where: short stacking energy: -215.275 Base-Backbone interact. energy: -2.678 local terms energy: -243.042171 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -68.915 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: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -712.538633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.538633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.015925 (E_RNA) where: Base-Base interactions energy: -479.770 where: short stacking energy: -199.017 Base-Backbone interact. energy: -0.795 local terms energy: -233.450945 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -65.345 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -642.128584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.128584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.884610 (E_RNA) where: Base-Base interactions energy: -448.204 where: short stacking energy: -186.041 Base-Backbone interact. energy: -1.225 local terms energy: -197.455925 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 4.756 (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: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -636.685634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.685634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.320379 (E_RNA) where: Base-Base interactions energy: -418.708 where: short stacking energy: -180.193 Base-Backbone interact. energy: -0.917 local terms energy: -218.694927 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -59.269 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -602.538478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.538478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.800084 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -172.301 Base-Backbone interact. energy: 0.218 local terms energy: -210.144973 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -52.202 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: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -584.551221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.551221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.508029 (E_RNA) where: Base-Base interactions energy: -402.838 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.360 local terms energy: -183.310399 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -46.952 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: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -592.468704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.468704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.493405 (E_RNA) where: Base-Base interactions energy: -382.597 where: short stacking energy: -168.989 Base-Backbone interact. energy: 1.853 local terms energy: -212.750305 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -55.178 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: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -823.752079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.752079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.034877 (E_RNA) where: Base-Base interactions energy: -572.823 where: short stacking energy: -240.853 Base-Backbone interact. energy: -1.192 local terms energy: -250.020843 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -75.029 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -809.900731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.900731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.114670 (E_RNA) where: Base-Base interactions energy: -567.257 where: short stacking energy: -246.097 Base-Backbone interact. energy: -0.886 local terms energy: -241.971610 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -74.072 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -782.525650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.525650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.020691 (E_RNA) where: Base-Base interactions energy: -541.310 where: short stacking energy: -229.421 Base-Backbone interact. energy: -0.779 local terms energy: -241.931530 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -70.554 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -755.884926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.884926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.006416 (E_RNA) where: Base-Base interactions energy: -512.688 where: short stacking energy: -211.285 Base-Backbone interact. energy: 2.301 local terms energy: -246.619166 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -64.879 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: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -685.871221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.871221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.873226 (E_RNA) where: Base-Base interactions energy: -455.081 where: short stacking energy: -185.001 Base-Backbone interact. energy: -1.566 local terms energy: -230.226086 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -51.035 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: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -644.020927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.020927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.457889 (E_RNA) where: Base-Base interactions energy: -425.770 where: short stacking energy: -175.537 Base-Backbone interact. energy: -0.667 local terms energy: -218.021659 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -53.398 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -666.077121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.077121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.593519 (E_RNA) where: Base-Base interactions energy: -453.647 where: short stacking energy: -197.091 Base-Backbone interact. energy: 1.870 local terms energy: -215.816409 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -61.948 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -606.946795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.946795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.624813 (E_RNA) where: Base-Base interactions energy: -405.249 where: short stacking energy: -175.682 Base-Backbone interact. energy: 2.022 local terms energy: -204.397553 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -53.566 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: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -594.084724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.084724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.185982 (E_RNA) where: Base-Base interactions energy: -396.690 where: short stacking energy: -176.738 Base-Backbone interact. energy: 2.148 local terms energy: -200.644162 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -53.612 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -43.277 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: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -575.070471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.070471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.020791 (E_RNA) where: Base-Base interactions energy: -404.685 where: short stacking energy: -157.839 Base-Backbone interact. energy: -0.683 local terms energy: -172.652044 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. 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: -830.976086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.976086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.762335 (E_RNA) where: Base-Base interactions energy: -580.534 where: short stacking energy: -250.205 Base-Backbone interact. energy: -0.023 local terms energy: -251.204659 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -67.179 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -819.641080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.641080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.717128 (E_RNA) where: Base-Base interactions energy: -562.456 where: short stacking energy: -239.034 Base-Backbone interact. energy: -1.198 local terms energy: -257.063687 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -74.660 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: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -774.541839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.541839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.107563 (E_RNA) where: Base-Base interactions energy: -533.606 where: short stacking energy: -228.367 Base-Backbone interact. energy: -0.131 local terms energy: -241.371409 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -77.780 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -759.595161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.595161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.381991 (E_RNA) where: Base-Base interactions energy: -516.918 where: short stacking energy: -218.370 Base-Backbone interact. energy: 0.184 local terms energy: -243.647409 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -68.146 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -676.823554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.823554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.104347 (E_RNA) where: Base-Base interactions energy: -479.232 where: short stacking energy: -196.511 Base-Backbone interact. energy: 0.605 local terms energy: -198.477899 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -57.582 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: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -658.479909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.479909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.352314 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -184.776 Base-Backbone interact. energy: -0.975 local terms energy: -229.734227 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -641.285467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.285467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.123135 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -194.865 Base-Backbone interact. energy: 1.731 local terms energy: -216.170074 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -61.918 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: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -595.051009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.051009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.917498 (E_RNA) where: Base-Base interactions energy: -400.040 where: short stacking energy: -165.773 Base-Backbone interact. energy: 1.828 local terms energy: -197.705799 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -39.958 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: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -613.147654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.147654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.854585 (E_RNA) where: Base-Base interactions energy: -391.690 where: short stacking energy: -175.896 Base-Backbone interact. energy: -1.186 local terms energy: -220.978418 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -57.100 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: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -574.573428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.573428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.741331 (E_RNA) where: Base-Base interactions energy: -388.920 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.438 local terms energy: -186.382936 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -829.260989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.260989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.720935 (E_RNA) where: Base-Base interactions energy: -568.439 where: short stacking energy: -239.678 Base-Backbone interact. energy: -1.349 local terms energy: -259.933629 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -74.733 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: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -832.460408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.460408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.029397 (E_RNA) where: Base-Base interactions energy: -587.850 where: short stacking energy: -225.122 Base-Backbone interact. energy: -0.423 local terms energy: -244.756475 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -72.868 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -773.887791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.887791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.665653 (E_RNA) where: Base-Base interactions energy: -524.559 where: short stacking energy: -224.871 Base-Backbone interact. energy: -1.793 local terms energy: -248.313311 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -71.286 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: 132 Temperature: 1.050000 Total energy: -752.234671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.234671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.926057 (E_RNA) where: Base-Base interactions energy: -518.205 where: short stacking energy: -219.002 Base-Backbone interact. energy: -0.482 local terms energy: -234.239485 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -62.435 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -709.576805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.576805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.968573 (E_RNA) where: Base-Base interactions energy: -479.265 where: short stacking energy: -189.623 Base-Backbone interact. energy: -0.195 local terms energy: -231.508448 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -66.095 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: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -636.036013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.036013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.785989 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -177.347 Base-Backbone interact. energy: -0.091 local terms energy: -216.606927 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -55.529 Dist. restrs. and SS energy: 2.750 (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: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -601.305672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.305672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.413975 (E_RNA) where: Base-Base interactions energy: -410.712 where: short stacking energy: -175.929 Base-Backbone interact. energy: -2.864 local terms energy: -188.837320 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -44.909 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: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -625.683288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.683288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.959686 (E_RNA) where: Base-Base interactions energy: -413.845 where: short stacking energy: -183.224 Base-Backbone interact. energy: -1.901 local terms energy: -212.213701 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -57.757 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -599.195449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.195449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.544348 (E_RNA) where: Base-Base interactions energy: -403.494 where: short stacking energy: -182.943 Base-Backbone interact. energy: 2.465 local terms energy: -199.515026 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -559.428921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.428921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.812178 (E_RNA) where: Base-Base interactions energy: -372.216 where: short stacking energy: -152.048 Base-Backbone interact. energy: -0.724 local terms energy: -187.872543 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -37.098 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: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -815.578695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.578695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.568664 (E_RNA) where: Base-Base interactions energy: -569.408 where: short stacking energy: -241.496 Base-Backbone interact. energy: -1.914 local terms energy: -246.247389 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -76.567 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: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -824.536771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.536771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.378072 (E_RNA) where: Base-Base interactions energy: -585.709 where: short stacking energy: -234.279 Base-Backbone interact. energy: -1.511 local terms energy: -239.157886 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -73.922 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: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -781.609374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.609374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.145496 (E_RNA) where: Base-Base interactions energy: -528.164 where: short stacking energy: -219.580 Base-Backbone interact. energy: -0.314 local terms energy: -253.667543 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -68.101 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: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -771.420976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.420976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.325109 (E_RNA) where: Base-Base interactions energy: -531.216 where: short stacking energy: -224.233 Base-Backbone interact. energy: 0.305 local terms energy: -241.414166 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -70.260 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: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -744.946688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.946688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.310091 (E_RNA) where: Base-Base interactions energy: -520.255 where: short stacking energy: -208.392 Base-Backbone interact. energy: -0.626 local terms energy: -224.428640 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -69.335 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -656.280565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.280565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.476105 (E_RNA) where: Base-Base interactions energy: -438.286 where: short stacking energy: -209.279 Base-Backbone interact. energy: -0.152 local terms energy: -219.037487 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -64.021 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -614.328165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.328165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.810510 (E_RNA) where: Base-Base interactions energy: -427.657 where: short stacking energy: -186.680 Base-Backbone interact. energy: 0.333 local terms energy: -187.486618 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -629.861294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.861294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.436738 (E_RNA) where: Base-Base interactions energy: -416.997 where: short stacking energy: -190.980 Base-Backbone interact. energy: -1.117 local terms energy: -212.322999 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -60.109 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: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -597.132459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.132459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.751693 (E_RNA) where: Base-Base interactions energy: -397.716 where: short stacking energy: -171.538 Base-Backbone interact. energy: -1.225 local terms energy: -199.810726 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -45.773 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: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -581.804247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.804247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.604938 (E_RNA) where: Base-Base interactions energy: -394.445 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.304 local terms energy: -187.855375 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -42.449 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: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -830.278268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.278268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.618157 (E_RNA) where: Base-Base interactions energy: -578.919 where: short stacking energy: -224.324 Base-Backbone interact. energy: -0.757 local terms energy: -250.941891 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -69.478 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -805.449981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.449981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.457327 (E_RNA) where: Base-Base interactions energy: -550.688 where: short stacking energy: -228.008 Base-Backbone interact. energy: -0.991 local terms energy: -254.778159 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -72.848 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: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -785.172691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.172691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.003039 (E_RNA) where: Base-Base interactions energy: -544.798 where: short stacking energy: -219.643 Base-Backbone interact. energy: 0.648 local terms energy: -242.852661 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -70.944 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: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -761.987738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.987738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.222437 (E_RNA) where: Base-Base interactions energy: -527.757 where: short stacking energy: -213.983 Base-Backbone interact. energy: -0.133 local terms energy: -236.331921 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -70.046 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -752.517995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.517995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.107777 (E_RNA) where: Base-Base interactions energy: -513.874 where: short stacking energy: -220.944 Base-Backbone interact. energy: -0.054 local terms energy: -239.179423 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -68.537 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: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -631.365680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.365680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.590955 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -185.094 Base-Backbone interact. energy: 1.332 local terms energy: -210.266368 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -48.630 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: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -645.113724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.113724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.437456 (E_RNA) where: Base-Base interactions energy: -424.560 where: short stacking energy: -182.977 Base-Backbone interact. energy: -0.395 local terms energy: -222.482069 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -57.080 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: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -593.924208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.924208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.948113 (E_RNA) where: Base-Base interactions energy: -402.720 where: short stacking energy: -178.092 Base-Backbone interact. energy: -0.434 local terms energy: -193.794656 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -598.521396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.521396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.329610 (E_RNA) where: Base-Base interactions energy: -401.326 where: short stacking energy: -175.787 Base-Backbone interact. energy: 1.224 local terms energy: -199.227281 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -49.111 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: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -603.011522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.403174 (E_RNA) where: Base-Base interactions energy: -388.160 where: short stacking energy: -173.266 Base-Backbone interact. energy: -0.588 local terms energy: -215.654883 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -54.180 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: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -834.279343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.279343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.202810 (E_RNA) where: Base-Base interactions energy: -581.292 where: short stacking energy: -241.139 Base-Backbone interact. energy: -0.310 local terms energy: -253.600422 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -70.357 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -802.084615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.084615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.129367 (E_RNA) where: Base-Base interactions energy: -563.827 where: short stacking energy: -233.213 Base-Backbone interact. energy: -0.978 local terms energy: -238.324403 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -74.599 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -789.624621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.624621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.594709 (E_RNA) where: Base-Base interactions energy: -535.972 where: short stacking energy: -216.168 Base-Backbone interact. energy: -0.550 local terms energy: -255.073424 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -74.761 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -756.282482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.282482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.769520 (E_RNA) where: Base-Base interactions energy: -510.416 where: short stacking energy: -224.080 Base-Backbone interact. energy: -0.927 local terms energy: -245.426803 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -71.536 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: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -728.204921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.204921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.973922 (E_RNA) where: Base-Base interactions energy: -487.997 where: short stacking energy: -223.059 Base-Backbone interact. energy: -0.520 local terms energy: -240.456879 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -68.415 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: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -663.576384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.576384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.563915 (E_RNA) where: Base-Base interactions energy: -438.480 where: short stacking energy: -194.731 Base-Backbone interact. energy: -0.524 local terms energy: -225.560133 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -56.648 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: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -641.463855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.463855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.055161 (E_RNA) where: Base-Base interactions energy: -438.957 where: short stacking energy: -193.325 Base-Backbone interact. energy: -1.226 local terms energy: -201.872007 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -61.731 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: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -612.896283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.896283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.558028 (E_RNA) where: Base-Base interactions energy: -399.984 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.649 local terms energy: -213.925595 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -583.353862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.456111 (E_RNA) where: Base-Base interactions energy: -370.649 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.746 local terms energy: -213.060397 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -41.070 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: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -584.079136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.079136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.669989 (E_RNA) where: Base-Base interactions energy: -386.360 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.212 local terms energy: -199.097291 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -45.763 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: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -830.464421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.464421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.154176 (E_RNA) where: Base-Base interactions energy: -571.811 where: short stacking energy: -236.778 Base-Backbone interact. energy: -1.299 local terms energy: -258.044504 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -71.023 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: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -808.368050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.368050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.619627 (E_RNA) where: Base-Base interactions energy: -547.640 where: short stacking energy: -243.469 Base-Backbone interact. energy: -0.871 local terms energy: -262.108119 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -78.912 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: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -773.607107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.607107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.478116 (E_RNA) where: Base-Base interactions energy: -518.667 where: short stacking energy: -223.398 Base-Backbone interact. energy: -0.141 local terms energy: -255.669688 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -70.364 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -770.863040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.863040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.515422 (E_RNA) where: Base-Base interactions energy: -520.978 where: short stacking energy: -223.747 Base-Backbone interact. energy: -0.489 local terms energy: -250.049029 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -75.490 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -750.664842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.664842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.681296 (E_RNA) where: Base-Base interactions energy: -521.990 where: short stacking energy: -219.576 Base-Backbone interact. energy: 1.078 local terms energy: -230.769127 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -68.472 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -655.100911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.100911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.878718 (E_RNA) where: Base-Base interactions energy: -440.789 where: short stacking energy: -190.711 Base-Backbone interact. energy: -0.940 local terms energy: -214.149850 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -55.088 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: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -636.281002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.281002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.323709 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -200.278 Base-Backbone interact. energy: 1.178 local terms energy: -210.190207 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -608.717515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.717515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.368287 (E_RNA) where: Base-Base interactions energy: -393.063 where: short stacking energy: -177.678 Base-Backbone interact. energy: 1.782 local terms energy: -218.087146 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -585.656096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.656096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.326739 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.238 local terms energy: -195.154600 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -47.971 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: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -568.097528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.097528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.841383 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.683 local terms energy: -185.637379 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -829.536342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.536342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.799771 (E_RNA) where: Base-Base interactions energy: -571.890 where: short stacking energy: -228.366 Base-Backbone interact. energy: -0.778 local terms energy: -258.132027 where: bonds (distance) C4'-P energy: -52.848 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -61.102 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: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -812.071475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.071475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.219242 (E_RNA) where: Base-Base interactions energy: -556.870 where: short stacking energy: -234.515 Base-Backbone interact. energy: -0.609 local terms energy: -255.740214 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -76.643 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -783.083860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.083860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.347290 (E_RNA) where: Base-Base interactions energy: -543.363 where: short stacking energy: -231.618 Base-Backbone interact. energy: -1.895 local terms energy: -238.089517 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -70.566 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -776.084852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.084852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.596301 (E_RNA) where: Base-Base interactions energy: -542.116 where: short stacking energy: -237.224 Base-Backbone interact. energy: -0.310 local terms energy: -235.169941 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -70.384 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: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -764.990255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.990255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.832319 (E_RNA) where: Base-Base interactions energy: -528.931 where: short stacking energy: -233.844 Base-Backbone interact. energy: -0.533 local terms energy: -236.368803 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -68.086 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: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -665.737769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.737769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.290271 (E_RNA) where: Base-Base interactions energy: -440.396 where: short stacking energy: -201.230 Base-Backbone interact. energy: -1.291 local terms energy: -225.604088 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -61.093 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: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -633.147077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.147077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.556471 (E_RNA) where: Base-Base interactions energy: -409.040 where: short stacking energy: -172.111 Base-Backbone interact. energy: -0.252 local terms energy: -224.264039 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -630.658794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.658794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.257612 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -183.891 Base-Backbone interact. energy: 0.099 local terms energy: -197.919083 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -62.151 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: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -598.981506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.981506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.911596 (E_RNA) where: Base-Base interactions energy: -404.490 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.246 local terms energy: -196.175066 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -51.234 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: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -594.166025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.166025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755693 (E_RNA) where: Base-Base interactions energy: -408.051 where: short stacking energy: -166.857 Base-Backbone interact. energy: 1.254 local terms energy: -188.958156 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -50.688 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: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -827.576189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.576189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.123498 (E_RNA) where: Base-Base interactions energy: -567.985 where: short stacking energy: -235.412 Base-Backbone interact. energy: -0.372 local terms energy: -259.766797 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -73.893 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: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -796.788091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.788091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.547398 (E_RNA) where: Base-Base interactions energy: -538.701 where: short stacking energy: -236.226 Base-Backbone interact. energy: -1.613 local terms energy: -257.233048 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -75.138 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -796.165253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.165253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.747623 (E_RNA) where: Base-Base interactions energy: -539.295 where: short stacking energy: -223.586 Base-Backbone interact. energy: -0.750 local terms energy: -257.702839 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -79.922 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -784.739659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.739659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.592763 (E_RNA) where: Base-Base interactions energy: -524.869 where: short stacking energy: -233.425 Base-Backbone interact. energy: -0.100 local terms energy: -260.623854 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -75.457 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: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -736.774838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.774838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.254198 (E_RNA) where: Base-Base interactions energy: -518.720 where: short stacking energy: -211.184 Base-Backbone interact. energy: -1.813 local terms energy: -217.721397 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -58.973 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: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -655.106279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.106279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.742112 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -187.021 Base-Backbone interact. energy: -1.241 local terms energy: -219.214492 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -62.384 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -623.450017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.450017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.002681 (E_RNA) where: Base-Base interactions energy: -401.011 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.952 local terms energy: -223.039297 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -51.463 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: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -600.248255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.248255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.924055 (E_RNA) where: Base-Base interactions energy: -415.199 where: short stacking energy: -188.008 Base-Backbone interact. energy: -0.537 local terms energy: -185.187464 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -48.315 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: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -601.999858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.999858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.104819 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -178.727 Base-Backbone interact. energy: 1.572 local terms energy: -201.734808 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -49.253 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: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -564.447840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.447840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.788495 (E_RNA) where: Base-Base interactions energy: -367.361 where: short stacking energy: -151.213 Base-Backbone interact. energy: -0.457 local terms energy: -197.970029 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.278 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: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -851.319126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.319126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.573446 (E_RNA) where: Base-Base interactions energy: -599.917 where: short stacking energy: -237.478 Base-Backbone interact. energy: -1.037 local terms energy: -252.619874 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -70.584 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -806.686307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.686307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.242466 (E_RNA) where: Base-Base interactions energy: -542.139 where: short stacking energy: -229.400 Base-Backbone interact. energy: -2.169 local terms energy: -262.934008 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -76.043 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -793.354814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.354814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.561127 (E_RNA) where: Base-Base interactions energy: -543.976 where: short stacking energy: -226.751 Base-Backbone interact. energy: 0.764 local terms energy: -251.349144 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -69.578 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: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -764.360861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.360861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.404927 (E_RNA) where: Base-Base interactions energy: -521.535 where: short stacking energy: -240.256 Base-Backbone interact. energy: -1.006 local terms energy: -242.864364 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -70.255 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: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -760.969938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.969938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.014712 (E_RNA) where: Base-Base interactions energy: -527.554 where: short stacking energy: -221.928 Base-Backbone interact. energy: -0.246 local terms energy: -234.214078 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -74.409 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -637.492207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.492207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.969639 (E_RNA) where: Base-Base interactions energy: -430.065 where: short stacking energy: -187.605 Base-Backbone interact. energy: -0.269 local terms energy: -209.635736 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -631.632643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.632643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.939217 (E_RNA) where: Base-Base interactions energy: -424.289 where: short stacking energy: -184.792 Base-Backbone interact. energy: -0.399 local terms energy: -208.250606 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -63.514 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: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -623.672882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.672882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.672723 (E_RNA) where: Base-Base interactions energy: -420.017 where: short stacking energy: -189.065 Base-Backbone interact. energy: -0.696 local terms energy: -203.960428 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -56.823 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: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -592.773840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.773840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.616996 (E_RNA) where: Base-Base interactions energy: -396.838 where: short stacking energy: -180.585 Base-Backbone interact. energy: -0.891 local terms energy: -195.888042 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -50.247 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: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -593.805412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.805412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.778674 (E_RNA) where: Base-Base interactions energy: -386.282 where: short stacking energy: -166.831 Base-Backbone interact. energy: -1.416 local terms energy: -207.080887 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -58.775 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: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -831.312288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.312288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.558580 (E_RNA) where: Base-Base interactions energy: -582.041 where: short stacking energy: -232.734 Base-Backbone interact. energy: -2.758 local terms energy: -247.759175 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -70.925 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -795.389016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.389016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.415785 (E_RNA) where: Base-Base interactions energy: -543.004 where: short stacking energy: -216.403 Base-Backbone interact. energy: 0.142 local terms energy: -254.553623 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -72.162 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: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -775.969949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.969949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.198384 (E_RNA) where: Base-Base interactions energy: -530.499 where: short stacking energy: -216.974 Base-Backbone interact. energy: 0.496 local terms energy: -247.195235 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -65.480 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: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -756.578004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.578004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.996627 (E_RNA) where: Base-Base interactions energy: -528.802 where: short stacking energy: -223.573 Base-Backbone interact. energy: -1.501 local terms energy: -227.693766 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -67.385 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: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -749.134829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.134829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.828901 (E_RNA) where: Base-Base interactions energy: -527.966 where: short stacking energy: -220.389 Base-Backbone interact. energy: -0.776 local terms energy: -221.086938 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -69.710 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: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -638.731881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.731881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.771624 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -184.024 Base-Backbone interact. energy: -0.711 local terms energy: -203.113202 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -624.971928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.971928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.939968 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -183.496 Base-Backbone interact. energy: -1.253 local terms energy: -203.253665 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -56.654 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -621.944158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.944158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.498854 (E_RNA) where: Base-Base interactions energy: -410.007 where: short stacking energy: -175.980 Base-Backbone interact. energy: 1.522 local terms energy: -215.013432 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.544 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: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -603.061570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.061570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.051190 (E_RNA) where: Base-Base interactions energy: -395.468 where: short stacking energy: -171.580 Base-Backbone interact. energy: -0.554 local terms energy: -208.028998 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -44.116 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: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -588.339819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.339819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.036115 (E_RNA) where: Base-Base interactions energy: -394.413 where: short stacking energy: -185.935 Base-Backbone interact. energy: -1.344 local terms energy: -193.278503 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -57.777 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: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -828.279778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.279778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.711547 (E_RNA) where: Base-Base interactions energy: -585.490 where: short stacking energy: -241.306 Base-Backbone interact. energy: -0.324 local terms energy: -243.897021 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -68.441 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: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -809.745898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.745898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.299752 (E_RNA) where: Base-Base interactions energy: -556.821 where: short stacking energy: -232.565 Base-Backbone interact. energy: -1.570 local terms energy: -252.908372 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -73.710 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: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -784.678025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.678025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.794878 (E_RNA) where: Base-Base interactions energy: -527.904 where: short stacking energy: -228.135 Base-Backbone interact. energy: -1.160 local terms energy: -256.731272 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -72.049 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -768.132220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.132220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.348190 (E_RNA) where: Base-Base interactions energy: -529.513 where: short stacking energy: -228.541 Base-Backbone interact. energy: -0.376 local terms energy: -239.458829 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -66.143 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: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -746.219234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.219234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.356373 (E_RNA) where: Base-Base interactions energy: -501.820 where: short stacking energy: -215.957 Base-Backbone interact. energy: 0.938 local terms energy: -245.474416 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -69.515 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -650.453647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.453647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.413216 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -187.364 Base-Backbone interact. energy: 0.598 local terms energy: -229.043546 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -55.460 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: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -609.833420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.833420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.711429 (E_RNA) where: Base-Base interactions energy: -391.757 where: short stacking energy: -159.726 Base-Backbone interact. energy: 1.239 local terms energy: -220.193807 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -609.551589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.551589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.825763 (E_RNA) where: Base-Base interactions energy: -416.087 where: short stacking energy: -189.045 Base-Backbone interact. energy: -0.460 local terms energy: -194.278038 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -54.987 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: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -595.655596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.655596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.585638 (E_RNA) where: Base-Base interactions energy: -390.678 where: short stacking energy: -158.761 Base-Backbone interact. energy: -1.004 local terms energy: -204.903157 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -48.500 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: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -568.477622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.477622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.132406 (E_RNA) where: Base-Base interactions energy: -401.013 where: short stacking energy: -173.700 Base-Backbone interact. energy: -0.589 local terms energy: -168.530042 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -41.384 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: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -837.187643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.187643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.978309 (E_RNA) where: Base-Base interactions energy: -585.831 where: short stacking energy: -243.064 Base-Backbone interact. energy: 0.105 local terms energy: -252.251799 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -76.602 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -781.739744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.739744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.677828 (E_RNA) where: Base-Base interactions energy: -524.679 where: short stacking energy: -224.344 Base-Backbone interact. energy: -0.909 local terms energy: -257.089827 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -72.937 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: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -780.375283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.375283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.367281 (E_RNA) where: Base-Base interactions energy: -528.617 where: short stacking energy: -226.917 Base-Backbone interact. energy: -1.505 local terms energy: -251.244916 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -71.766 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: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -779.068684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.068684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.406192 (E_RNA) where: Base-Base interactions energy: -532.340 where: short stacking energy: -234.475 Base-Backbone interact. energy: -0.472 local terms energy: -247.593995 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -72.196 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -740.603951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.603951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.637123 (E_RNA) where: Base-Base interactions energy: -508.413 where: short stacking energy: -220.715 Base-Backbone interact. energy: -0.020 local terms energy: -233.204923 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -68.356 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: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -631.995757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.995757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.787075 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -189.060 Base-Backbone interact. energy: -0.088 local terms energy: -214.249009 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -625.630046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.630046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.631823 (E_RNA) where: Base-Base interactions energy: -412.833 where: short stacking energy: -180.679 Base-Backbone interact. energy: -0.245 local terms energy: -213.553200 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -56.647 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: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -615.922418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.922418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.115422 (E_RNA) where: Base-Base interactions energy: -423.763 where: short stacking energy: -176.269 Base-Backbone interact. energy: -0.401 local terms energy: -192.950971 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -51.019 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: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -604.390699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.390699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.539107 (E_RNA) where: Base-Base interactions energy: -397.169 where: short stacking energy: -175.249 Base-Backbone interact. energy: -0.803 local terms energy: -208.567515 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -594.555252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.555252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.740208 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -191.444 Base-Backbone interact. energy: -0.883 local terms energy: -180.452522 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -49.766 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: 143 Temperature: 0.900000 Total energy: -844.466903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.466903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.225339 (E_RNA) where: Base-Base interactions energy: -583.922 where: short stacking energy: -245.890 Base-Backbone interact. energy: -1.038 local terms energy: -262.264674 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -72.308 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: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -813.309017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.309017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.231278 (E_RNA) where: Base-Base interactions energy: -561.381 where: short stacking energy: -235.693 Base-Backbone interact. energy: -0.523 local terms energy: -252.327078 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -75.291 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: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -770.293252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.293252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.703165 (E_RNA) where: Base-Base interactions energy: -532.332 where: short stacking energy: -220.748 Base-Backbone interact. energy: -1.371 local terms energy: -237.999437 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -75.296 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -776.411622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.411622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.259197 (E_RNA) where: Base-Base interactions energy: -524.071 where: short stacking energy: -224.936 Base-Backbone interact. energy: 2.793 local terms energy: -255.981751 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -71.285 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -749.820934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.820934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.389643 (E_RNA) where: Base-Base interactions energy: -507.558 where: short stacking energy: -215.751 Base-Backbone interact. energy: -1.038 local terms energy: -242.793385 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -72.893 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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -650.617283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.617283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.319112 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -176.510 Base-Backbone interact. energy: -2.193 local terms energy: -233.587463 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -50.360 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: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -627.383441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.383441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.699209 (E_RNA) where: Base-Base interactions energy: -405.205 where: short stacking energy: -185.965 Base-Backbone interact. energy: -0.186 local terms energy: -223.308109 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -57.906 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -627.076438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.076438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.744792 (E_RNA) where: Base-Base interactions energy: -406.182 where: short stacking energy: -180.851 Base-Backbone interact. energy: -0.502 local terms energy: -222.060613 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -61.158 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: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -616.897689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.897689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.026461 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -181.241 Base-Backbone interact. energy: -0.509 local terms energy: -201.179977 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -47.732 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: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -569.188493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.188493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.938486 (E_RNA) where: Base-Base interactions energy: -386.121 where: short stacking energy: -163.011 Base-Backbone interact. energy: 0.627 local terms energy: -184.444270 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -42.801 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: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -831.021482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.021482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.348245 (E_RNA) where: Base-Base interactions energy: -579.513 where: short stacking energy: -239.582 Base-Backbone interact. energy: -1.686 local terms energy: -250.149132 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -74.485 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -792.578328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.578328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.816297 (E_RNA) where: Base-Base interactions energy: -547.658 where: short stacking energy: -246.859 Base-Backbone interact. energy: -0.093 local terms energy: -246.065251 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -72.111 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: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -764.556260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.556260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.675194 (E_RNA) where: Base-Base interactions energy: -514.524 where: short stacking energy: -213.763 Base-Backbone interact. energy: -1.050 local terms energy: -252.101086 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -71.045 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: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -758.375090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.375090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.203078 (E_RNA) where: Base-Base interactions energy: -518.834 where: short stacking energy: -216.208 Base-Backbone interact. energy: -0.371 local terms energy: -239.998080 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -737.649968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.649968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.782844 (E_RNA) where: Base-Base interactions energy: -508.628 where: short stacking energy: -217.099 Base-Backbone interact. energy: -0.101 local terms energy: -230.053713 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -67.948 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: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -658.685272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.685272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.112757 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -184.866 Base-Backbone interact. energy: 2.650 local terms energy: -223.753240 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -53.876 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -638.859084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.859084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.289054 (E_RNA) where: Base-Base interactions energy: -426.296 where: short stacking energy: -187.910 Base-Backbone interact. energy: -1.988 local terms energy: -211.005472 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -56.572 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -597.356276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.356276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.703519 (E_RNA) where: Base-Base interactions energy: -396.810 where: short stacking energy: -164.112 Base-Backbone interact. energy: -1.065 local terms energy: -200.828677 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -41.811 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: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -592.689062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.689062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769131 (E_RNA) where: Base-Base interactions energy: -403.569 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.526 local terms energy: -191.674140 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -603.251528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.251528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.378613 (E_RNA) where: Base-Base interactions energy: -404.052 where: short stacking energy: -179.198 Base-Backbone interact. energy: -0.485 local terms energy: -200.841879 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -60.839 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: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -842.325677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.325677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.144441 (E_RNA) where: Base-Base interactions energy: -584.318 where: short stacking energy: -236.341 Base-Backbone interact. energy: 1.298 local terms energy: -260.124086 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -66.089 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -803.627939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.627939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.056456 (E_RNA) where: Base-Base interactions energy: -548.754 where: short stacking energy: -244.282 Base-Backbone interact. energy: -0.615 local terms energy: -255.686875 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -76.405 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: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -776.252737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.252737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.973599 (E_RNA) where: Base-Base interactions energy: -532.850 where: short stacking energy: -220.987 Base-Backbone interact. energy: -0.585 local terms energy: -245.538598 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -72.814 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: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -743.035147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.035147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.971794 (E_RNA) where: Base-Base interactions energy: -517.077 where: short stacking energy: -224.641 Base-Backbone interact. energy: -1.069 local terms energy: -225.826432 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -57.877 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: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -705.346435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.346435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.183816 (E_RNA) where: Base-Base interactions energy: -473.808 where: short stacking energy: -203.414 Base-Backbone interact. energy: -0.843 local terms energy: -231.533532 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -63.860 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: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -651.292369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.292369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.395882 (E_RNA) where: Base-Base interactions energy: -457.212 where: short stacking energy: -198.030 Base-Backbone interact. energy: -1.465 local terms energy: -193.719070 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -47.266 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: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -643.187173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.187173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.759584 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -190.728 Base-Backbone interact. energy: -0.670 local terms energy: -210.466167 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -612.385189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.385189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.411322 (E_RNA) where: Base-Base interactions energy: -410.427 where: short stacking energy: -176.837 Base-Backbone interact. energy: 0.254 local terms energy: -204.238464 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -57.658 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: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -617.940170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.940170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.958910 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -182.215 Base-Backbone interact. energy: -0.611 local terms energy: -191.394849 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -54.476 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: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -562.381924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.381924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.523723 (E_RNA) where: Base-Base interactions energy: -381.620 where: short stacking energy: -172.955 Base-Backbone interact. energy: 1.266 local terms energy: -184.169886 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -43.234 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: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -826.133289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.133289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.792888 (E_RNA) where: Base-Base interactions energy: -573.685 where: short stacking energy: -236.770 Base-Backbone interact. energy: 1.621 local terms energy: -255.728693 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -69.794 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -804.874835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.874835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.635557 (E_RNA) where: Base-Base interactions energy: -556.681 where: short stacking energy: -235.072 Base-Backbone interact. energy: 0.187 local terms energy: -249.140914 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -75.522 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: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -797.890761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.890761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.191395 (E_RNA) where: Base-Base interactions energy: -539.937 where: short stacking energy: -233.701 Base-Backbone interact. energy: -0.371 local terms energy: -258.883381 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -74.212 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: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -766.802510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.802510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.490681 (E_RNA) where: Base-Base interactions energy: -527.517 where: short stacking energy: -230.557 Base-Backbone interact. energy: -1.364 local terms energy: -239.609780 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -68.383 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -719.194080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.194080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.825956 (E_RNA) where: Base-Base interactions energy: -489.291 where: short stacking energy: -181.190 Base-Backbone interact. energy: 1.265 local terms energy: -231.799982 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -57.150 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: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -635.200349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.200349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.289191 (E_RNA) where: Base-Base interactions energy: -436.649 where: short stacking energy: -185.810 Base-Backbone interact. energy: 4.592 local terms energy: -205.232643 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -55.948 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: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -652.482473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.482473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.455096 (E_RNA) where: Base-Base interactions energy: -443.602 where: short stacking energy: -205.434 Base-Backbone interact. energy: -0.326 local terms energy: -209.527039 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -610.197181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.197181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.800502 (E_RNA) where: Base-Base interactions energy: -417.056 where: short stacking energy: -179.427 Base-Backbone interact. energy: -0.259 local terms energy: -195.486141 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -55.677 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -620.693870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.693870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.100303 (E_RNA) where: Base-Base interactions energy: -408.103 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.492 local terms energy: -213.505874 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -53.512 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: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -562.814317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.814317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.974168 (E_RNA) where: Base-Base interactions energy: -399.402 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.637 local terms energy: -163.935378 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -832.581897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.581897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.900286 (E_RNA) where: Base-Base interactions energy: -579.282 where: short stacking energy: -231.929 Base-Backbone interact. energy: -0.747 local terms energy: -252.870976 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -74.188 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -811.283377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.283377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.509719 (E_RNA) where: Base-Base interactions energy: -553.166 where: short stacking energy: -230.241 Base-Backbone interact. energy: -0.017 local terms energy: -259.327472 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -77.177 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -769.741206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.741206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.280763 (E_RNA) where: Base-Base interactions energy: -538.053 where: short stacking energy: -229.023 Base-Backbone interact. energy: -0.369 local terms energy: -231.858472 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -73.945 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -777.745044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.745044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.702612 (E_RNA) where: Base-Base interactions energy: -529.503 where: short stacking energy: -230.351 Base-Backbone interact. energy: 0.154 local terms energy: -249.353341 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -65.403 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: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -701.507262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.507262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.696863 (E_RNA) where: Base-Base interactions energy: -472.859 where: short stacking energy: -204.545 Base-Backbone interact. energy: 1.796 local terms energy: -231.633114 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -59.519 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: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -672.016506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.016506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.935595 (E_RNA) where: Base-Base interactions energy: -451.202 where: short stacking energy: -197.495 Base-Backbone interact. energy: -0.930 local terms energy: -220.803778 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -64.876 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: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -620.588227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.588227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.299457 (E_RNA) where: Base-Base interactions energy: -432.298 where: short stacking energy: -172.587 Base-Backbone interact. energy: 1.005 local terms energy: -191.006728 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -51.370 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: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -617.276185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.276185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.263763 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -193.961 Base-Backbone interact. energy: 0.283 local terms energy: -196.380829 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -58.907 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: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -599.719916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.719916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.906306 (E_RNA) where: Base-Base interactions energy: -397.025 where: short stacking energy: -177.567 Base-Backbone interact. energy: -0.607 local terms energy: -203.274910 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -577.382853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.382853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.353893 (E_RNA) where: Base-Base interactions energy: -382.933 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.244 local terms energy: -195.177083 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.860 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: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -844.520647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.520647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.062156 (E_RNA) where: Base-Base interactions energy: -587.744 where: short stacking energy: -242.680 Base-Backbone interact. energy: -1.740 local terms energy: -255.577651 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -69.367 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -812.723831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.723831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.474601 (E_RNA) where: Base-Base interactions energy: -572.915 where: short stacking energy: -235.460 Base-Backbone interact. energy: -0.781 local terms energy: -240.777876 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -70.338 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: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -792.429713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.429713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.754390 (E_RNA) where: Base-Base interactions energy: -546.190 where: short stacking energy: -222.309 Base-Backbone interact. energy: -1.743 local terms energy: -245.821756 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -68.821 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: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -779.531079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.531079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.126163 (E_RNA) where: Base-Base interactions energy: -531.523 where: short stacking energy: -240.443 Base-Backbone interact. energy: -0.807 local terms energy: -249.796881 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -73.546 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -657.838361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.838361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.080489 (E_RNA) where: Base-Base interactions energy: -442.397 where: short stacking energy: -200.236 Base-Backbone interact. energy: -0.864 local terms energy: -215.819911 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -62.765 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: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -631.147498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.147498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.359057 (E_RNA) where: Base-Base interactions energy: -432.421 where: short stacking energy: -189.029 Base-Backbone interact. energy: -2.104 local terms energy: -196.834192 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -610.086037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.086037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.462976 (E_RNA) where: Base-Base interactions energy: -409.388 where: short stacking energy: -180.671 Base-Backbone interact. energy: -0.326 local terms energy: -200.748476 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -57.158 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: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -624.835494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.835494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.350432 (E_RNA) where: Base-Base interactions energy: -437.067 where: short stacking energy: -188.539 Base-Backbone interact. energy: -1.705 local terms energy: -186.578483 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -54.473 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -596.349914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.617917 (E_RNA) where: Base-Base interactions energy: -399.184 where: short stacking energy: -174.262 Base-Backbone interact. energy: -2.783 local terms energy: -195.650468 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -573.233102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.233102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.523499 (E_RNA) where: Base-Base interactions energy: -371.786 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.690 local terms energy: -202.047869 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -49.196 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: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -837.212535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.212535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.038571 (E_RNA) where: Base-Base interactions energy: -585.090 where: short stacking energy: -236.785 Base-Backbone interact. energy: -0.540 local terms energy: -252.409318 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -70.055 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: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -807.851166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.851166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.750322 (E_RNA) where: Base-Base interactions energy: -560.878 where: short stacking energy: -242.764 Base-Backbone interact. energy: -0.361 local terms energy: -247.510831 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -74.757 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -776.260856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.260856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.871861 (E_RNA) where: Base-Base interactions energy: -535.120 where: short stacking energy: -219.456 Base-Backbone interact. energy: -1.958 local terms energy: -239.794348 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -69.511 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: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -738.429132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.429132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.351937 (E_RNA) where: Base-Base interactions energy: -495.286 where: short stacking energy: -223.891 Base-Backbone interact. energy: -0.899 local terms energy: -243.166885 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -70.033 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -660.153452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.153452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.021550 (E_RNA) where: Base-Base interactions energy: -433.614 where: short stacking energy: -188.510 Base-Backbone interact. energy: -0.234 local terms energy: -228.173469 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -53.035 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: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -642.332146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.332146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.882043 (E_RNA) where: Base-Base interactions energy: -411.274 where: short stacking energy: -183.560 Base-Backbone interact. energy: 4.313 local terms energy: -236.920825 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -54.980 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -639.043432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.043432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.321623 (E_RNA) where: Base-Base interactions energy: -425.963 where: short stacking energy: -176.013 Base-Backbone interact. energy: 2.486 local terms energy: -217.845203 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -54.749 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -624.622558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.622558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.761063 (E_RNA) where: Base-Base interactions energy: -424.724 where: short stacking energy: -177.379 Base-Backbone interact. energy: 0.014 local terms energy: -201.051497 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -54.099 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: 149 Temperature: 1.300000 Total energy: -597.255731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.255731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.610245 (E_RNA) where: Base-Base interactions energy: -393.450 where: short stacking energy: -159.683 Base-Backbone interact. energy: -1.689 local terms energy: -202.471915 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -566.338975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.338975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.245635 (E_RNA) where: Base-Base interactions energy: -377.271 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.480 local terms energy: -190.494267 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -47.135 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: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -842.092594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.092594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.436125 (E_RNA) where: Base-Base interactions energy: -590.392 where: short stacking energy: -227.477 Base-Backbone interact. energy: -0.300 local terms energy: -251.744770 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -67.233 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: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -804.725738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.725738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.320058 (E_RNA) where: Base-Base interactions energy: -562.322 where: short stacking energy: -242.621 Base-Backbone interact. energy: -1.162 local terms energy: -241.836248 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -78.834 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: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -775.387363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.387363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.005467 (E_RNA) where: Base-Base interactions energy: -533.775 where: short stacking energy: -231.131 Base-Backbone interact. energy: -1.885 local terms energy: -240.345238 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -71.263 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -772.446412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.446412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.521884 (E_RNA) where: Base-Base interactions energy: -539.787 where: short stacking energy: -231.747 Base-Backbone interact. energy: -0.219 local terms energy: -233.516515 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -75.076 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: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -683.609860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.609860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.784689 (E_RNA) where: Base-Base interactions energy: -469.849 where: short stacking energy: -198.490 Base-Backbone interact. energy: -0.973 local terms energy: -213.963164 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -53.646 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: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -654.643843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.643843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.461054 (E_RNA) where: Base-Base interactions energy: -436.874 where: short stacking energy: -186.359 Base-Backbone interact. energy: -1.633 local terms energy: -217.953367 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -54.363 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: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -635.827342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.827342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.677722 (E_RNA) where: Base-Base interactions energy: -425.222 where: short stacking energy: -187.391 Base-Backbone interact. energy: -0.558 local terms energy: -210.897327 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -58.865 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: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -613.708063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.708063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.351006 (E_RNA) where: Base-Base interactions energy: -404.188 where: short stacking energy: -180.386 Base-Backbone interact. energy: -0.436 local terms energy: -209.726976 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -53.880 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -611.037870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.037870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.592817 (E_RNA) where: Base-Base interactions energy: -416.717 where: short stacking energy: -174.374 Base-Backbone interact. energy: -0.448 local terms energy: -194.427976 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -56.159 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -577.983235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.983235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.563872 (E_RNA) where: Base-Base interactions energy: -395.254 where: short stacking energy: -161.077 Base-Backbone interact. energy: 2.104 local terms energy: -187.413451 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -50.814 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: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -852.234210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.234210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.405347 (E_RNA) where: Base-Base interactions energy: -604.558 where: short stacking energy: -248.027 Base-Backbone interact. energy: -0.492 local terms energy: -249.354544 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -68.874 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: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -804.329306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.329306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.652488 (E_RNA) where: Base-Base interactions energy: -550.426 where: short stacking energy: -227.630 Base-Backbone interact. energy: 0.912 local terms energy: -255.138409 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -71.730 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -782.491291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.491291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.913048 (E_RNA) where: Base-Base interactions energy: -530.517 where: short stacking energy: -232.514 Base-Backbone interact. energy: -1.258 local terms energy: -252.138075 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -72.288 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -760.625300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.625300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.074898 (E_RNA) where: Base-Base interactions energy: -520.981 where: short stacking energy: -227.768 Base-Backbone interact. energy: -0.281 local terms energy: -239.812361 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -76.221 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: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -658.793730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.793730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.768774 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -187.972 Base-Backbone interact. energy: -0.135 local terms energy: -233.735288 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -54.296 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -659.353402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.353402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.627777 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -203.088 Base-Backbone interact. energy: 0.043 local terms energy: -222.621576 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -59.507 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: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -618.125229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.125229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.608169 (E_RNA) where: Base-Base interactions energy: -411.144 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.251 local terms energy: -208.212895 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -44.063 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: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -617.107366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.107366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.917624 (E_RNA) where: Base-Base interactions energy: -413.723 where: short stacking energy: -173.107 Base-Backbone interact. energy: -1.332 local terms energy: -205.862602 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 3.810 (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: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -577.295392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.295392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329315 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -165.539 Base-Backbone interact. energy: 0.151 local terms energy: -179.348619 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -554.773081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.773081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.769288 (E_RNA) where: Base-Base interactions energy: -367.119 where: short stacking energy: -163.962 Base-Backbone interact. energy: 0.988 local terms energy: -190.638430 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -37.108 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: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -833.659388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.659388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.205941 (E_RNA) where: Base-Base interactions energy: -581.179 where: short stacking energy: -235.010 Base-Backbone interact. energy: -0.679 local terms energy: -252.347877 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -69.963 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: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -808.207988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.207988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.127212 (E_RNA) where: Base-Base interactions energy: -554.744 where: short stacking energy: -255.550 Base-Backbone interact. energy: 1.462 local terms energy: -255.845252 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -79.231 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -776.993905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.993905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.227843 (E_RNA) where: Base-Base interactions energy: -525.638 where: short stacking energy: -217.948 Base-Backbone interact. energy: -0.266 local terms energy: -253.323615 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -71.096 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -757.845017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.845017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.884907 (E_RNA) where: Base-Base interactions energy: -512.195 where: short stacking energy: -219.511 Base-Backbone interact. energy: -1.471 local terms energy: -245.219044 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -77.696 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -651.556503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.556503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.608640 (E_RNA) where: Base-Base interactions energy: -429.955 where: short stacking energy: -188.932 Base-Backbone interact. energy: -1.815 local terms energy: -220.838294 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -54.980 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: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -634.833123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.833123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.182642 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -195.323 Base-Backbone interact. energy: -0.573 local terms energy: -211.575901 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -643.040213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.040213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.447804 (E_RNA) where: Base-Base interactions energy: -427.557 where: short stacking energy: -162.706 Base-Backbone interact. energy: 0.448 local terms energy: -216.338270 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -610.270793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.270793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.280615 (E_RNA) where: Base-Base interactions energy: -402.644 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.820 local terms energy: -209.817155 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -607.760124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.760124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.201576 (E_RNA) where: Base-Base interactions energy: -397.374 where: short stacking energy: -183.642 Base-Backbone interact. energy: -1.781 local terms energy: -210.046982 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -54.484 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: 152 Temperature: 1.350000 Total energy: -574.677340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.677340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.263255 (E_RNA) where: Base-Base interactions energy: -381.170 where: short stacking energy: -162.972 Base-Backbone interact. energy: 0.376 local terms energy: -195.468860 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -53.131 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: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -830.314374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.314374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.427200 (E_RNA) where: Base-Base interactions energy: -573.028 where: short stacking energy: -227.562 Base-Backbone interact. energy: -1.300 local terms energy: -257.098588 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -72.670 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: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -804.557546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.557546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.621422 (E_RNA) where: Base-Base interactions energy: -557.156 where: short stacking energy: -237.846 Base-Backbone interact. energy: -0.006 local terms energy: -248.459371 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -74.389 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: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -773.583957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.583957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.282003 (E_RNA) where: Base-Base interactions energy: -539.085 where: short stacking energy: -231.033 Base-Backbone interact. energy: -1.594 local terms energy: -234.603272 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -73.237 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: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -749.006562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.006562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.514237 (E_RNA) where: Base-Base interactions energy: -510.403 where: short stacking energy: -210.422 Base-Backbone interact. energy: -0.216 local terms energy: -238.895310 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -66.756 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: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -683.147347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.147347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.765836 (E_RNA) where: Base-Base interactions energy: -444.543 where: short stacking energy: -214.967 Base-Backbone interact. energy: -1.729 local terms energy: -237.493806 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -60.825 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -641.432605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.432605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.481663 (E_RNA) where: Base-Base interactions energy: -432.812 where: short stacking energy: -194.970 Base-Backbone interact. energy: -0.134 local terms energy: -209.535022 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -61.942 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: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -616.607707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.607707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.849823 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -174.859 Base-Backbone interact. energy: 0.456 local terms energy: -198.722096 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -597.685761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.685761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.398543 (E_RNA) where: Base-Base interactions energy: -413.080 where: short stacking energy: -169.137 Base-Backbone interact. energy: 0.602 local terms energy: -186.920583 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -44.300 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: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -613.440525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.440525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.446709 (E_RNA) where: Base-Base interactions energy: -410.605 where: short stacking energy: -162.094 Base-Backbone interact. energy: -1.700 local terms energy: -202.142218 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -577.728863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.728863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.060699 (E_RNA) where: Base-Base interactions energy: -378.676 where: short stacking energy: -151.218 Base-Backbone interact. energy: -1.207 local terms energy: -200.177302 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -48.904 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: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -824.805369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.805369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.028079 (E_RNA) where: Base-Base interactions energy: -581.346 where: short stacking energy: -222.595 Base-Backbone interact. energy: -1.629 local terms energy: -243.052487 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -816.872755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.872755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.694240 (E_RNA) where: Base-Base interactions energy: -555.468 where: short stacking energy: -240.453 Base-Backbone interact. energy: -0.053 local terms energy: -262.173404 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -71.662 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: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -752.799920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.799920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.184103 (E_RNA) where: Base-Base interactions energy: -522.834 where: short stacking energy: -207.703 Base-Backbone interact. energy: -1.526 local terms energy: -229.823833 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -70.669 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -749.517421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.517421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.048011 (E_RNA) where: Base-Base interactions energy: -511.288 where: short stacking energy: -221.083 Base-Backbone interact. energy: 1.560 local terms energy: -241.320491 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -68.949 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -669.596870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.596870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.810972 (E_RNA) where: Base-Base interactions energy: -448.042 where: short stacking energy: -201.550 Base-Backbone interact. energy: 2.828 local terms energy: -224.597066 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -654.614886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.614886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.656020 (E_RNA) where: Base-Base interactions energy: -448.636 where: short stacking energy: -200.128 Base-Backbone interact. energy: 0.178 local terms energy: -207.198505 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -604.143387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.143387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.298428 (E_RNA) where: Base-Base interactions energy: -412.147 where: short stacking energy: -175.454 Base-Backbone interact. energy: -0.751 local terms energy: -192.399978 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -47.809 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: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -610.021869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.021869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.516375 (E_RNA) where: Base-Base interactions energy: -403.834 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.034 local terms energy: -206.647922 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -590.914662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.914662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.689222 (E_RNA) where: Base-Base interactions energy: -398.559 where: short stacking energy: -175.617 Base-Backbone interact. energy: 0.957 local terms energy: -194.086763 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -582.706135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.706135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.187476 (E_RNA) where: Base-Base interactions energy: -391.458 where: short stacking energy: -174.389 Base-Backbone interact. energy: -0.469 local terms energy: -192.259857 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -50.016 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: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -847.095361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.095361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.768953 (E_RNA) where: Base-Base interactions energy: -577.769 where: short stacking energy: -230.517 Base-Backbone interact. energy: -2.341 local terms energy: -268.658863 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -73.023 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: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -815.444916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.444916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.172641 (E_RNA) where: Base-Base interactions energy: -560.467 where: short stacking energy: -249.129 Base-Backbone interact. energy: 0.143 local terms energy: -255.849133 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -78.226 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -753.314645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.314645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.288656 (E_RNA) where: Base-Base interactions energy: -517.215 where: short stacking energy: -209.515 Base-Backbone interact. energy: 2.707 local terms energy: -239.780651 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -63.872 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: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -783.878440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.878440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.465710 (E_RNA) where: Base-Base interactions energy: -530.975 where: short stacking energy: -227.662 Base-Backbone interact. energy: -0.117 local terms energy: -253.373568 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -68.472 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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -699.000054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.000054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.766508 (E_RNA) where: Base-Base interactions energy: -461.186 where: short stacking energy: -210.485 Base-Backbone interact. energy: -0.503 local terms energy: -238.077262 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -59.388 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: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -643.234406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.234406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.797896 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -186.647 Base-Backbone interact. energy: -0.448 local terms energy: -217.184148 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -623.534821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.534821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.454403 (E_RNA) where: Base-Base interactions energy: -427.094 where: short stacking energy: -189.629 Base-Backbone interact. energy: -0.565 local terms energy: -196.795850 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -583.574147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.574147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.416496 (E_RNA) where: Base-Base interactions energy: -380.119 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.271 local terms energy: -205.026971 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -609.251963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.251963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.224893 (E_RNA) where: Base-Base interactions energy: -424.706 where: short stacking energy: -182.137 Base-Backbone interact. energy: -1.017 local terms energy: -185.501464 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -48.513 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: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -577.532324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.532324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.530751 (E_RNA) where: Base-Base interactions energy: -391.493 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.679 local terms energy: -186.359039 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -43.541 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: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -855.489603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.489603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.057315 (E_RNA) where: Base-Base interactions energy: -595.079 where: short stacking energy: -237.597 Base-Backbone interact. energy: -1.248 local terms energy: -259.731109 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -75.789 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -803.709668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.709668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.358006 (E_RNA) where: Base-Base interactions energy: -542.445 where: short stacking energy: -222.166 Base-Backbone interact. energy: -0.811 local terms energy: -261.101971 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -74.251 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -747.883617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.883617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.489658 (E_RNA) where: Base-Base interactions energy: -516.826 where: short stacking energy: -210.982 Base-Backbone interact. energy: -0.614 local terms energy: -232.049447 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -60.225 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -794.266533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.266533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.028634 (E_RNA) where: Base-Base interactions energy: -554.761 where: short stacking energy: -236.458 Base-Backbone interact. energy: -0.322 local terms energy: -239.945474 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -77.183 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: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -656.569085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.569085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.158222 (E_RNA) where: Base-Base interactions energy: -430.509 where: short stacking energy: -193.446 Base-Backbone interact. energy: -0.473 local terms energy: -228.175969 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -57.600 Dist. restrs. and SS energy: 2.589 (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: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -680.370438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.370438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.547012 (E_RNA) where: Base-Base interactions energy: -459.456 where: short stacking energy: -203.954 Base-Backbone interact. energy: -0.131 local terms energy: -221.960167 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -57.075 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: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -656.542407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.542407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.284337 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -181.576 Base-Backbone interact. energy: -0.563 local terms energy: -222.244849 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -50.907 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: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -586.670351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.670351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.382970 (E_RNA) where: Base-Base interactions energy: -384.098 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.126 local terms energy: -203.158515 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -55.646 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -573.835184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.835184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.061338 (E_RNA) where: Base-Base interactions energy: -388.274 where: short stacking energy: -171.628 Base-Backbone interact. energy: -1.090 local terms energy: -185.697353 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -47.094 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: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -584.572455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.572455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.619902 (E_RNA) where: Base-Base interactions energy: -382.150 where: short stacking energy: -150.463 Base-Backbone interact. energy: -1.194 local terms energy: -202.276014 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -48.151 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: 157 Temperature: 0.900000 Total energy: -832.523226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.523226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.198471 (E_RNA) where: Base-Base interactions energy: -569.458 where: short stacking energy: -231.749 Base-Backbone interact. energy: -3.899 local terms energy: -260.841606 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -53.971 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -72.308 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: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -791.712177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.712177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.093636 (E_RNA) where: Base-Base interactions energy: -551.611 where: short stacking energy: -242.975 Base-Backbone interact. energy: -0.306 local terms energy: -240.176194 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -77.983 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -790.669569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.669569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.897478 (E_RNA) where: Base-Base interactions energy: -550.450 where: short stacking energy: -218.924 Base-Backbone interact. energy: -0.535 local terms energy: -239.913014 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -65.449 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -779.375493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.375493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.635456 (E_RNA) where: Base-Base interactions energy: -529.773 where: short stacking energy: -212.583 Base-Backbone interact. energy: -0.576 local terms energy: -250.286508 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -65.934 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -666.257843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.257843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.409591 (E_RNA) where: Base-Base interactions energy: -457.036 where: short stacking energy: -182.067 Base-Backbone interact. energy: 1.396 local terms energy: -211.770066 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -48.802 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: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -668.010548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.010548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.718908 (E_RNA) where: Base-Base interactions energy: -460.884 where: short stacking energy: -190.049 Base-Backbone interact. energy: -0.322 local terms energy: -207.513288 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -60.943 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: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -646.597584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.597584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.712175 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -182.021 Base-Backbone interact. energy: -0.877 local terms energy: -216.997150 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -51.378 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: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -615.964022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.964022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.590354 (E_RNA) where: Base-Base interactions energy: -415.988 where: short stacking energy: -185.477 Base-Backbone interact. energy: 0.147 local terms energy: -201.749440 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -49.229 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -572.041571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.041571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.737314 (E_RNA) where: Base-Base interactions energy: -371.606 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.067 local terms energy: -202.063929 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -54.554 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: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -588.715206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.715206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.001583 (E_RNA) where: Base-Base interactions energy: -404.401 where: short stacking energy: -177.848 Base-Backbone interact. energy: 0.674 local terms energy: -187.275027 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -50.308 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: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -828.202859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.202859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.506870 (E_RNA) where: Base-Base interactions energy: -572.808 where: short stacking energy: -246.230 Base-Backbone interact. energy: 2.507 local terms energy: -259.205219 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -82.223 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -796.229722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.229722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.613472 (E_RNA) where: Base-Base interactions energy: -545.097 where: short stacking energy: -233.623 Base-Backbone interact. energy: -1.264 local terms energy: -250.252536 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -67.651 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -770.464652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.464652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.890146 (E_RNA) where: Base-Base interactions energy: -507.084 where: short stacking energy: -208.374 Base-Backbone interact. energy: -0.767 local terms energy: -264.039330 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -72.301 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: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -779.614061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.614061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.625908 (E_RNA) where: Base-Base interactions energy: -533.957 where: short stacking energy: -226.644 Base-Backbone interact. energy: -1.394 local terms energy: -245.275162 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -71.870 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: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -666.771187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.771187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.153527 (E_RNA) where: Base-Base interactions energy: -452.526 where: short stacking energy: -216.461 Base-Backbone interact. energy: 0.200 local terms energy: -215.828261 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -62.439 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: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -631.936096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.936096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.240048 (E_RNA) where: Base-Base interactions energy: -439.715 where: short stacking energy: -182.176 Base-Backbone interact. energy: 2.340 local terms energy: -194.864882 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -623.748563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.748563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.495455 (E_RNA) where: Base-Base interactions energy: -413.788 where: short stacking energy: -182.594 Base-Backbone interact. energy: -0.475 local terms energy: -210.232093 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -51.344 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: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -619.900581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.900581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.346232 (E_RNA) where: Base-Base interactions energy: -405.009 where: short stacking energy: -173.902 Base-Backbone interact. energy: -0.518 local terms energy: -216.819531 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -54.679 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: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -589.043859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.043859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554197 (E_RNA) where: Base-Base interactions energy: -405.556 where: short stacking energy: -178.325 Base-Backbone interact. energy: -0.798 local terms energy: -186.200552 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -572.893320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.893320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.547002 (E_RNA) where: Base-Base interactions energy: -378.219 where: short stacking energy: -162.090 Base-Backbone interact. energy: 7.117 local terms energy: -202.444457 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -39.462 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: 159 Temperature: 0.900000 Total energy: -818.802765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.802765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.463777 (E_RNA) where: Base-Base interactions energy: -555.227 where: short stacking energy: -239.425 Base-Backbone interact. energy: -0.440 local terms energy: -263.797532 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -75.337 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -798.189967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.189967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.351394 (E_RNA) where: Base-Base interactions energy: -550.940 where: short stacking energy: -221.798 Base-Backbone interact. energy: -0.273 local terms energy: -248.138751 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -766.894840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.894840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.169404 (E_RNA) where: Base-Base interactions energy: -539.430 where: short stacking energy: -223.182 Base-Backbone interact. energy: -0.581 local terms energy: -228.158319 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -68.626 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: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -766.516586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.516586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.251660 (E_RNA) where: Base-Base interactions energy: -519.035 where: short stacking energy: -224.244 Base-Backbone interact. energy: -2.282 local terms energy: -245.934069 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -78.832 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: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -640.258567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.258567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.841065 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -180.729 Base-Backbone interact. energy: -0.329 local terms energy: -207.257569 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -56.361 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -640.509900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.509900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.137283 (E_RNA) where: Base-Base interactions energy: -431.321 where: short stacking energy: -200.599 Base-Backbone interact. energy: -0.525 local terms energy: -209.290991 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -670.615946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.615946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.844825 (E_RNA) where: Base-Base interactions energy: -455.658 where: short stacking energy: -194.888 Base-Backbone interact. energy: 0.239 local terms energy: -216.425683 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -56.144 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: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -603.221430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.221430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.034348 (E_RNA) where: Base-Base interactions energy: -397.100 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.763 local terms energy: -206.171075 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -44.578 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: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -592.757105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.757105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.094946 (E_RNA) where: Base-Base interactions energy: -386.156 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.466 local terms energy: -207.472674 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -575.110422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.110422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.534907 (E_RNA) where: Base-Base interactions energy: -398.622 where: short stacking energy: -158.254 Base-Backbone interact. energy: 1.980 local terms energy: -178.892897 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -41.054 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: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -823.145809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.145809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.471883 (E_RNA) where: Base-Base interactions energy: -563.719 where: short stacking energy: -231.162 Base-Backbone interact. energy: -2.569 local terms energy: -257.184583 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -72.501 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -815.878126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.878126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.515577 (E_RNA) where: Base-Base interactions energy: -556.411 where: short stacking energy: -236.983 Base-Backbone interact. energy: -0.621 local terms energy: -259.484301 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -78.149 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -776.202496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.202496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.410972 (E_RNA) where: Base-Base interactions energy: -543.050 where: short stacking energy: -224.176 Base-Backbone interact. energy: 0.836 local terms energy: -235.196666 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -69.719 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: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -778.581615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.581615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.106662 (E_RNA) where: Base-Base interactions energy: -530.328 where: short stacking energy: -225.284 Base-Backbone interact. energy: 2.149 local terms energy: -250.927010 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -72.008 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -668.924010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.924010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.250007 (E_RNA) where: Base-Base interactions energy: -444.671 where: short stacking energy: -190.821 Base-Backbone interact. energy: -0.513 local terms energy: -224.065511 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -52.296 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -61.431 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -662.118690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.118690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.358857 (E_RNA) where: Base-Base interactions energy: -422.554 where: short stacking energy: -186.818 Base-Backbone interact. energy: -0.265 local terms energy: -239.540028 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -60.666 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -626.196131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.196131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.116823 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -192.618 Base-Backbone interact. energy: 1.802 local terms energy: -205.302657 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -606.135442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.135442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.204632 (E_RNA) where: Base-Base interactions energy: -395.134 where: short stacking energy: -181.985 Base-Backbone interact. energy: -0.452 local terms energy: -212.618791 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -54.389 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: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -577.482928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.482928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.568532 (E_RNA) where: Base-Base interactions energy: -401.607 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.381 local terms energy: -177.580677 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -40.967 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: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -556.023633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.023633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.511249 (E_RNA) where: Base-Base interactions energy: -378.351 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.213 local terms energy: -178.947013 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -39.238 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: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -822.529642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.529642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.833101 (E_RNA) where: Base-Base interactions energy: -560.128 where: short stacking energy: -236.856 Base-Backbone interact. energy: 1.058 local terms energy: -264.763032 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -77.291 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: 161 Temperature: 0.950000 Total energy: -810.895463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.895463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.768724 (E_RNA) where: Base-Base interactions energy: -560.633 where: short stacking energy: -223.175 Base-Backbone interact. energy: -0.498 local terms energy: -250.637552 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -74.731 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -773.237357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.237357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.469544 (E_RNA) where: Base-Base interactions energy: -531.459 where: short stacking energy: -230.630 Base-Backbone interact. energy: -1.251 local terms energy: -240.760149 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -69.056 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: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -782.567968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.567968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.842235 (E_RNA) where: Base-Base interactions energy: -545.208 where: short stacking energy: -236.099 Base-Backbone interact. energy: -0.804 local terms energy: -237.830116 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -75.089 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: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -659.290537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.290537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.848571 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -191.416 Base-Backbone interact. energy: -0.704 local terms energy: -243.135328 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -61.697 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -647.703529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.703529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.267769 (E_RNA) where: Base-Base interactions energy: -435.204 where: short stacking energy: -198.636 Base-Backbone interact. energy: -0.238 local terms energy: -212.826078 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -55.054 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: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -660.656486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.656486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.219345 (E_RNA) where: Base-Base interactions energy: -441.562 where: short stacking energy: -181.146 Base-Backbone interact. energy: -1.384 local terms energy: -218.273038 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -59.262 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -609.814549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.814549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.710242 (E_RNA) where: Base-Base interactions energy: -402.110 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.726 local terms energy: -207.874667 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -588.008181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.008181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.068035 (E_RNA) where: Base-Base interactions energy: -402.756 where: short stacking energy: -175.079 Base-Backbone interact. energy: 3.124 local terms energy: -190.435941 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -571.615213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.615213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.727309 (E_RNA) where: Base-Base interactions energy: -375.499 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.100 local terms energy: -197.127785 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.717 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: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -831.788993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.788993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.868775 (E_RNA) where: Base-Base interactions energy: -563.636 where: short stacking energy: -239.700 Base-Backbone interact. energy: -0.789 local terms energy: -268.444387 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -79.085 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -801.773385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.773385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.408014 (E_RNA) where: Base-Base interactions energy: -549.207 where: short stacking energy: -223.290 Base-Backbone interact. energy: -0.078 local terms energy: -255.123323 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -74.764 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: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -796.558779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.558779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.103336 (E_RNA) where: Base-Base interactions energy: -549.327 where: short stacking energy: -227.922 Base-Backbone interact. energy: -1.195 local terms energy: -246.582011 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -72.516 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -739.047819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.047819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.040414 (E_RNA) where: Base-Base interactions energy: -499.328 where: short stacking energy: -207.536 Base-Backbone interact. energy: 2.006 local terms energy: -244.719107 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -65.981 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: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -649.757223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.757223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.932200 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -187.936 Base-Backbone interact. energy: 2.314 local terms energy: -226.674602 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -56.291 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: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -636.880212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.880212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.394411 (E_RNA) where: Base-Base interactions energy: -425.644 where: short stacking energy: -194.259 Base-Backbone interact. energy: -1.197 local terms energy: -210.552592 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -642.993884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.993884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.662686 (E_RNA) where: Base-Base interactions energy: -413.731 where: short stacking energy: -192.284 Base-Backbone interact. energy: 0.949 local terms energy: -230.880231 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -673.585506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.585506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.875968 (E_RNA) where: Base-Base interactions energy: -468.935 where: short stacking energy: -184.057 Base-Backbone interact. energy: -0.470 local terms energy: -204.470681 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -53.811 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -595.715562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.715562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.104881 (E_RNA) where: Base-Base interactions energy: -390.837 where: short stacking energy: -184.403 Base-Backbone interact. energy: 0.584 local terms energy: -206.851565 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -55.774 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -577.676823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.676823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.737559 (E_RNA) where: Base-Base interactions energy: -383.918 where: short stacking energy: -167.234 Base-Backbone interact. energy: 0.665 local terms energy: -195.484771 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -822.577364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.577364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.785378 (E_RNA) where: Base-Base interactions energy: -561.672 where: short stacking energy: -247.118 Base-Backbone interact. energy: -2.049 local terms energy: -259.063888 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -75.405 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -793.375465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.375465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.566565 (E_RNA) where: Base-Base interactions energy: -548.169 where: short stacking energy: -227.831 Base-Backbone interact. energy: -0.611 local terms energy: -244.786352 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -71.239 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -788.839181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.839181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.669967 (E_RNA) where: Base-Base interactions energy: -530.264 where: short stacking energy: -221.865 Base-Backbone interact. energy: -1.570 local terms energy: -257.836077 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -76.200 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -751.417148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.417148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.302333 (E_RNA) where: Base-Base interactions energy: -532.995 where: short stacking energy: -219.629 Base-Backbone interact. energy: 1.485 local terms energy: -220.792669 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -63.970 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: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -682.060729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.060729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.689485 (E_RNA) where: Base-Base interactions energy: -461.165 where: short stacking energy: -213.652 Base-Backbone interact. energy: -0.275 local terms energy: -221.248881 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -67.465 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -652.616837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.616837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.383752 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -188.766 Base-Backbone interact. energy: -0.375 local terms energy: -223.507542 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -56.516 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -618.180299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.180299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.740047 (E_RNA) where: Base-Base interactions energy: -421.690 where: short stacking energy: -181.798 Base-Backbone interact. energy: -1.344 local terms energy: -195.705796 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -59.556 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -584.519513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.519513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.212515 (E_RNA) where: Base-Base interactions energy: -398.725 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.746 local terms energy: -188.741171 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 3.693 (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: 163 Temperature: 1.300000 Total energy: -584.760309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.760309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.428545 (E_RNA) where: Base-Base interactions energy: -376.502 where: short stacking energy: -167.193 Base-Backbone interact. energy: -1.012 local terms energy: -208.914336 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -599.213931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.213931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.173504 (E_RNA) where: Base-Base interactions energy: -422.587 where: short stacking energy: -173.545 Base-Backbone interact. energy: 0.120 local terms energy: -177.707260 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -43.271 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: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -817.691678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.691678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.132477 (E_RNA) where: Base-Base interactions energy: -561.629 where: short stacking energy: -230.017 Base-Backbone interact. energy: -0.902 local terms energy: -255.600915 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -66.052 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: 164 Temperature: 0.950000 Total energy: -762.537667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.537667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.102830 (E_RNA) where: Base-Base interactions energy: -524.273 where: short stacking energy: -227.862 Base-Backbone interact. energy: 0.428 local terms energy: -239.258471 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -69.276 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -782.252620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.252620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.831764 (E_RNA) where: Base-Base interactions energy: -525.174 where: short stacking energy: -230.779 Base-Backbone interact. energy: 1.402 local terms energy: -260.059468 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -76.269 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: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -754.050799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.050799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.971524 (E_RNA) where: Base-Base interactions energy: -522.015 where: short stacking energy: -217.099 Base-Backbone interact. energy: -1.174 local terms energy: -232.782187 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -64.019 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: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -661.846371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.846371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.082706 (E_RNA) where: Base-Base interactions energy: -448.001 where: short stacking energy: -194.822 Base-Backbone interact. energy: -1.089 local terms energy: -213.993145 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -59.194 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: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -637.918855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.918855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.892134 (E_RNA) where: Base-Base interactions energy: -424.558 where: short stacking energy: -184.175 Base-Backbone interact. energy: -1.426 local terms energy: -212.908501 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -56.883 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -606.605685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.605685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.568687 (E_RNA) where: Base-Base interactions energy: -411.062 where: short stacking energy: -172.650 Base-Backbone interact. energy: -1.449 local terms energy: -195.057725 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -602.891707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.891707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.060366 (E_RNA) where: Base-Base interactions energy: -400.533 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.737 local terms energy: -203.790165 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -40.593 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: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -608.726035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.726035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.443391 (E_RNA) where: Base-Base interactions energy: -410.871 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.876 local terms energy: -198.696384 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -572.871435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.871435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.491390 (E_RNA) where: Base-Base interactions energy: -385.596 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.895 local terms energy: -188.000535 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -50.385 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: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -822.497507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.497507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.742945 (E_RNA) where: Base-Base interactions energy: -566.026 where: short stacking energy: -236.694 Base-Backbone interact. energy: -0.619 local terms energy: -258.098453 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -71.576 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: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -786.532977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.532977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.036115 (E_RNA) where: Base-Base interactions energy: -537.100 where: short stacking energy: -237.811 Base-Backbone interact. energy: -0.838 local terms energy: -249.098458 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -77.561 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: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -785.291911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.291911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.648167 (E_RNA) where: Base-Base interactions energy: -544.443 where: short stacking energy: -244.203 Base-Backbone interact. energy: -1.377 local terms energy: -239.828489 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -72.738 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -762.572957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.572957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.078270 (E_RNA) where: Base-Base interactions energy: -525.536 where: short stacking energy: -228.416 Base-Backbone interact. energy: -0.465 local terms energy: -239.077902 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -72.332 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -653.126425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.126425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.979643 (E_RNA) where: Base-Base interactions energy: -440.622 where: short stacking energy: -186.802 Base-Backbone interact. energy: -0.586 local terms energy: -212.771694 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -50.195 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: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -629.566254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.566254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.647236 (E_RNA) where: Base-Base interactions energy: -426.807 where: short stacking energy: -178.034 Base-Backbone interact. energy: -0.590 local terms energy: -203.250583 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -56.168 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: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -632.257982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.257982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.932109 (E_RNA) where: Base-Base interactions energy: -417.141 where: short stacking energy: -180.871 Base-Backbone interact. energy: -0.952 local terms energy: -214.838926 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -52.032 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: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -618.588845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.588845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.472425 (E_RNA) where: Base-Base interactions energy: -417.668 where: short stacking energy: -188.461 Base-Backbone interact. energy: -0.165 local terms energy: -201.639928 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -54.637 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: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -590.320384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.614858 (E_RNA) where: Base-Base interactions energy: -399.199 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.397 local terms energy: -193.019394 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -44.097 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: 165 Temperature: 1.350000 Total energy: -559.134344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.134344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.152489 (E_RNA) where: Base-Base interactions energy: -380.363 where: short stacking energy: -161.001 Base-Backbone interact. energy: -2.525 local terms energy: -177.264075 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -49.059 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: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -831.466709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.466709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.372626 (E_RNA) where: Base-Base interactions energy: -578.793 where: short stacking energy: -231.604 Base-Backbone interact. energy: -1.976 local terms energy: -251.603577 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -73.354 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: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -805.948659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.948659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.361227 (E_RNA) where: Base-Base interactions energy: -544.275 where: short stacking energy: -234.012 Base-Backbone interact. energy: -0.106 local terms energy: -262.979550 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -71.020 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -779.358235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.358235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.646376 (E_RNA) where: Base-Base interactions energy: -539.808 where: short stacking energy: -214.701 Base-Backbone interact. energy: -0.879 local terms energy: -239.959606 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -65.508 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -784.992291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.992291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.964225 (E_RNA) where: Base-Base interactions energy: -543.824 where: short stacking energy: -230.728 Base-Backbone interact. energy: -0.002 local terms energy: -242.137663 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -66.147 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -656.274893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.274893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.393904 (E_RNA) where: Base-Base interactions energy: -426.350 where: short stacking energy: -196.430 Base-Backbone interact. energy: -0.829 local terms energy: -230.215362 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -61.662 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -655.890800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.890800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.934792 (E_RNA) where: Base-Base interactions energy: -437.503 where: short stacking energy: -182.087 Base-Backbone interact. energy: 0.221 local terms energy: -220.652955 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -61.498 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: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -655.652856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.652856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.094224 (E_RNA) where: Base-Base interactions energy: -445.150 where: short stacking energy: -201.582 Base-Backbone interact. energy: -0.745 local terms energy: -211.199040 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -65.273 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: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -618.958165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.958165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.734425 (E_RNA) where: Base-Base interactions energy: -430.566 where: short stacking energy: -192.067 Base-Backbone interact. energy: 0.514 local terms energy: -189.682104 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -601.006963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.006963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.230005 (E_RNA) where: Base-Base interactions energy: -425.430 where: short stacking energy: -177.181 Base-Backbone interact. energy: 0.886 local terms energy: -177.686207 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -574.146630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.146630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.609144 (E_RNA) where: Base-Base interactions energy: -392.702 where: short stacking energy: -163.042 Base-Backbone interact. energy: 0.574 local terms energy: -183.481693 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -36.028 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -836.585437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.585437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.009389 (E_RNA) where: Base-Base interactions energy: -587.009 where: short stacking energy: -235.462 Base-Backbone interact. energy: -0.177 local terms energy: -249.823621 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -76.824 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: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -805.873934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.873934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.061600 (E_RNA) where: Base-Base interactions energy: -560.279 where: short stacking energy: -226.681 Base-Backbone interact. energy: -0.776 local terms energy: -245.005870 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -66.348 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -781.933264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.933264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.293998 (E_RNA) where: Base-Base interactions energy: -536.264 where: short stacking energy: -225.076 Base-Backbone interact. energy: -0.798 local terms energy: -245.232240 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -75.453 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: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -759.713616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.713616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.874942 (E_RNA) where: Base-Base interactions energy: -517.295 where: short stacking energy: -213.115 Base-Backbone interact. energy: -0.087 local terms energy: -243.492158 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -65.000 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: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -671.525738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.525738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.655215 (E_RNA) where: Base-Base interactions energy: -453.551 where: short stacking energy: -206.101 Base-Backbone interact. energy: -0.701 local terms energy: -219.403317 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -57.256 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: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -625.510925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.510925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.965599 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -174.119 Base-Backbone interact. energy: -1.465 local terms energy: -209.211323 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -44.903 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -640.537702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.537702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.237242 (E_RNA) where: Base-Base interactions energy: -420.885 where: short stacking energy: -182.095 Base-Backbone interact. energy: -0.498 local terms energy: -219.853882 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -622.386595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.386595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.901034 (E_RNA) where: Base-Base interactions energy: -413.356 where: short stacking energy: -181.112 Base-Backbone interact. energy: -0.321 local terms energy: -210.223679 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -46.172 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -615.602029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.602029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.755135 (E_RNA) where: Base-Base interactions energy: -422.375 where: short stacking energy: -175.753 Base-Backbone interact. energy: 0.042 local terms energy: -196.422243 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -55.675 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -570.086721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.086721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.532837 (E_RNA) where: Base-Base interactions energy: -390.858 where: short stacking energy: -158.830 Base-Backbone interact. energy: -1.045 local terms energy: -179.629661 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -37.804 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: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -838.767294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.767294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.216452 (E_RNA) where: Base-Base interactions energy: -568.301 where: short stacking energy: -240.032 Base-Backbone interact. energy: -1.601 local terms energy: -269.314346 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -75.825 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -794.966588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.966588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.352654 (E_RNA) where: Base-Base interactions energy: -556.137 where: short stacking energy: -230.718 Base-Backbone interact. energy: -0.646 local terms energy: -239.569334 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -70.486 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: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -782.441648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.441648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.844868 (E_RNA) where: Base-Base interactions energy: -533.274 where: short stacking energy: -230.611 Base-Backbone interact. energy: -1.719 local terms energy: -248.851671 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -69.528 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: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -771.092032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.092032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.559001 (E_RNA) where: Base-Base interactions energy: -520.397 where: short stacking energy: -224.493 Base-Backbone interact. energy: -0.933 local terms energy: -250.228887 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -69.609 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -666.137413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.137413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.595425 (E_RNA) where: Base-Base interactions energy: -454.673 where: short stacking energy: -197.030 Base-Backbone interact. energy: -0.480 local terms energy: -211.442323 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -56.448 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -644.446261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.446261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.895328 (E_RNA) where: Base-Base interactions energy: -426.735 where: short stacking energy: -189.127 Base-Backbone interact. energy: 2.086 local terms energy: -220.246745 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -58.490 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -650.411142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.411142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.256887 (E_RNA) where: Base-Base interactions energy: -422.774 where: short stacking energy: -192.211 Base-Backbone interact. energy: -0.077 local terms energy: -228.405437 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -55.689 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: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -584.842235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.842235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.188489 (E_RNA) where: Base-Base interactions energy: -380.996 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.786 local terms energy: -204.406081 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -48.456 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: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -607.051131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.051131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.521077 (E_RNA) where: Base-Base interactions energy: -412.638 where: short stacking energy: -173.265 Base-Backbone interact. energy: -0.539 local terms energy: -195.344224 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -53.640 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -587.089744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.089744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.470001 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.660 local terms energy: -181.101323 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -49.169 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: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -820.998283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.998283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.474665 (E_RNA) where: Base-Base interactions energy: -571.714 where: short stacking energy: -245.060 Base-Backbone interact. energy: -1.918 local terms energy: -247.843075 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -73.137 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -803.475254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.475254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.247960 (E_RNA) where: Base-Base interactions energy: -557.826 where: short stacking energy: -243.870 Base-Backbone interact. energy: -0.025 local terms energy: -246.397175 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -81.567 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -806.021720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.021720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.208478 (E_RNA) where: Base-Base interactions energy: -551.586 where: short stacking energy: -231.336 Base-Backbone interact. energy: -0.507 local terms energy: -256.115432 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -75.200 Dist. restrs. and SS energy: 2.187 (S_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: 169 Temperature: 1.050000 Total energy: -754.348578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.348578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.181545 (E_RNA) where: Base-Base interactions energy: -516.631 where: short stacking energy: -225.084 Base-Backbone interact. energy: -0.813 local terms energy: -238.737331 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -67.568 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: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -673.490867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.490867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.219340 (E_RNA) where: Base-Base interactions energy: -447.338 where: short stacking energy: -199.465 Base-Backbone interact. energy: -0.390 local terms energy: -226.491341 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -52.591 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: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -632.144435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.144435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.491169 (E_RNA) where: Base-Base interactions energy: -424.188 where: short stacking energy: -187.925 Base-Backbone interact. energy: 0.684 local terms energy: -209.986810 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -54.998 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: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -638.515539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.515539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.692508 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -181.247 Base-Backbone interact. energy: 3.490 local terms energy: -216.714160 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -609.144140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.144140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.397538 (E_RNA) where: Base-Base interactions energy: -402.273 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.919 local terms energy: -207.205748 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -53.172 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -591.047508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.047508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.103573 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.387 local terms energy: -186.627829 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -45.782 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: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -581.412421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.039603 (E_RNA) where: Base-Base interactions energy: -405.084 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.204 local terms energy: -177.750972 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -44.244 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: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -832.343895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.343895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.184725 (E_RNA) where: Base-Base interactions energy: -575.562 where: short stacking energy: -236.022 Base-Backbone interact. energy: -0.621 local terms energy: -258.002153 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -72.159 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: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -793.485009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.485009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.027935 (E_RNA) where: Base-Base interactions energy: -550.121 where: short stacking energy: -244.337 Base-Backbone interact. energy: -1.214 local terms energy: -242.692823 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -75.650 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: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -787.589032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.589032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.810792 (E_RNA) where: Base-Base interactions energy: -527.670 where: short stacking energy: -223.150 Base-Backbone interact. energy: -0.265 local terms energy: -260.875214 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -76.829 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: 170 Temperature: 1.050000 Total energy: -761.683410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.683410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.579012 (E_RNA) where: Base-Base interactions energy: -517.870 where: short stacking energy: -213.869 Base-Backbone interact. energy: -2.615 local terms energy: -242.093349 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -68.808 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -673.586381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.586381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.610663 (E_RNA) where: Base-Base interactions energy: -456.963 where: short stacking energy: -205.648 Base-Backbone interact. energy: -0.645 local terms energy: -217.002617 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -59.107 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: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -639.286786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.286786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.622582 (E_RNA) where: Base-Base interactions energy: -408.361 where: short stacking energy: -176.310 Base-Backbone interact. energy: -1.663 local terms energy: -230.598688 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -58.974 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -633.909439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.909439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.552650 (E_RNA) where: Base-Base interactions energy: -437.819 where: short stacking energy: -178.897 Base-Backbone interact. energy: -0.347 local terms energy: -197.386556 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -52.868 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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -630.904405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.904405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.331154 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -186.007 Base-Backbone interact. energy: -0.066 local terms energy: -203.069029 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -53.965 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -606.011674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.011674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.910141 (E_RNA) where: Base-Base interactions energy: -394.091 where: short stacking energy: -163.993 Base-Backbone interact. energy: 0.128 local terms energy: -212.947073 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -53.532 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: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -549.520949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.520949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.068687 (E_RNA) where: Base-Base interactions energy: -373.320 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.935 local terms energy: -179.814115 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 4.548 (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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -841.538975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.538975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.529443 (E_RNA) where: Base-Base interactions energy: -582.848 where: short stacking energy: -222.884 Base-Backbone interact. energy: -1.010 local terms energy: -258.671200 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -70.500 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -804.037907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.037907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.615746 (E_RNA) where: Base-Base interactions energy: -563.205 where: short stacking energy: -233.461 Base-Backbone interact. energy: -0.954 local terms energy: -240.456995 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -79.172 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -768.856022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.856022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.068081 (E_RNA) where: Base-Base interactions energy: -520.451 where: short stacking energy: -229.340 Base-Backbone interact. energy: -0.088 local terms energy: -248.528729 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -70.704 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -738.910925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.910925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.835265 (E_RNA) where: Base-Base interactions energy: -502.839 where: short stacking energy: -218.392 Base-Backbone interact. energy: -1.367 local terms energy: -235.629672 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -66.254 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: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -666.818510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.818510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.027219 (E_RNA) where: Base-Base interactions energy: -456.809 where: short stacking energy: -208.344 Base-Backbone interact. energy: -0.056 local terms energy: -210.161421 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -57.269 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -648.631437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.631437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.336338 (E_RNA) where: Base-Base interactions energy: -417.896 where: short stacking energy: -194.071 Base-Backbone interact. energy: -1.338 local terms energy: -231.102984 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -62.164 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: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -631.826066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.826066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.989333 (E_RNA) where: Base-Base interactions energy: -411.711 where: short stacking energy: -181.898 Base-Backbone interact. energy: -0.456 local terms energy: -221.822964 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -46.034 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: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -622.344047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.344047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.641165 (E_RNA) where: Base-Base interactions energy: -408.122 where: short stacking energy: -181.583 Base-Backbone interact. energy: -0.749 local terms energy: -215.770561 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -605.960381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.960381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.215642 (E_RNA) where: Base-Base interactions energy: -411.809 where: short stacking energy: -182.783 Base-Backbone interact. energy: 0.334 local terms energy: -195.739717 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -53.929 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: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -572.382691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.382691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.751065 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -161.198 Base-Backbone interact. energy: 0.580 local terms energy: -186.992309 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -842.278823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.278823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.134572 (E_RNA) where: Base-Base interactions energy: -593.271 where: short stacking energy: -225.373 Base-Backbone interact. energy: 0.507 local terms energy: -251.370194 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -67.316 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: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -799.772508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.772508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.182334 (E_RNA) where: Base-Base interactions energy: -535.927 where: short stacking energy: -219.282 Base-Backbone interact. energy: -0.168 local terms energy: -264.087147 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -76.176 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: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -795.929466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.929466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.695623 (E_RNA) where: Base-Base interactions energy: -550.367 where: short stacking energy: -234.755 Base-Backbone interact. energy: -0.809 local terms energy: -246.519563 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -77.777 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -754.347698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.347698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.706384 (E_RNA) where: Base-Base interactions energy: -519.586 where: short stacking energy: -216.310 Base-Backbone interact. energy: 0.184 local terms energy: -235.304878 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -57.663 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -68.016 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -673.484870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.484870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.792116 (E_RNA) where: Base-Base interactions energy: -458.261 where: short stacking energy: -204.878 Base-Backbone interact. energy: -0.613 local terms energy: -214.918532 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -59.947 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: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -644.945330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.945330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.968224 (E_RNA) where: Base-Base interactions energy: -428.010 where: short stacking energy: -182.919 Base-Backbone interact. energy: -0.746 local terms energy: -218.212679 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -48.361 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: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -624.076417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.076417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.998044 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -175.660 Base-Backbone interact. energy: -0.475 local terms energy: -206.505445 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -606.858590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.858590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.192094 (E_RNA) where: Base-Base interactions energy: -403.956 where: short stacking energy: -175.646 Base-Backbone interact. energy: -0.297 local terms energy: -204.939725 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -599.086924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.086924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.123121 (E_RNA) where: Base-Base interactions energy: -397.944 where: short stacking energy: -165.289 Base-Backbone interact. energy: -1.227 local terms energy: -200.952003 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -589.280313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.280313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.803518 (E_RNA) where: Base-Base interactions energy: -407.580 where: short stacking energy: -180.625 Base-Backbone interact. energy: -0.374 local terms energy: -181.849856 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -53.052 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -841.911175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.911175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.214903 (E_RNA) where: Base-Base interactions energy: -587.524 where: short stacking energy: -223.694 Base-Backbone interact. energy: -3.074 local terms energy: -251.616754 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -68.278 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: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -806.385813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.385813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.178523 (E_RNA) where: Base-Base interactions energy: -540.793 where: short stacking energy: -235.222 Base-Backbone interact. energy: -1.161 local terms energy: -265.225066 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -55.196 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -76.397 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: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -787.071435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.071435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.384221 (E_RNA) where: Base-Base interactions energy: -537.281 where: short stacking energy: -212.687 Base-Backbone interact. energy: -0.172 local terms energy: -250.931154 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -72.310 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: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -753.641409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.641409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.013851 (E_RNA) where: Base-Base interactions energy: -515.293 where: short stacking energy: -212.868 Base-Backbone interact. energy: 2.178 local terms energy: -241.898913 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -71.663 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: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -678.329068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.329068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.058481 (E_RNA) where: Base-Base interactions energy: -459.118 where: short stacking energy: -212.124 Base-Backbone interact. energy: 0.669 local terms energy: -221.609277 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -55.492 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -643.389141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.389141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.374255 (E_RNA) where: Base-Base interactions energy: -422.217 where: short stacking energy: -178.590 Base-Backbone interact. energy: -1.101 local terms energy: -221.056789 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -53.165 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: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -626.371767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.371767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.642431 (E_RNA) where: Base-Base interactions energy: -405.561 where: short stacking energy: -173.463 Base-Backbone interact. energy: -1.466 local terms energy: -220.616061 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -609.992138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.992138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.913414 (E_RNA) where: Base-Base interactions energy: -412.746 where: short stacking energy: -166.320 Base-Backbone interact. energy: 0.464 local terms energy: -199.631563 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -48.341 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: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -576.181389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.181389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.208164 (E_RNA) where: Base-Base interactions energy: -396.063 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.394 local terms energy: -182.750548 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -570.836809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.836809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.507600 (E_RNA) where: Base-Base interactions energy: -390.001 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.772 local terms energy: -180.735327 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -46.221 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: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -856.233180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.233180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.240885 (E_RNA) where: Base-Base interactions energy: -590.272 where: short stacking energy: -250.607 Base-Backbone interact. energy: -1.366 local terms energy: -265.602261 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -76.747 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -808.882348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.882348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.893437 (E_RNA) where: Base-Base interactions energy: -551.604 where: short stacking energy: -245.163 Base-Backbone interact. energy: -1.380 local terms energy: -256.909275 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -790.450075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.450075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.291221 (E_RNA) where: Base-Base interactions energy: -541.885 where: short stacking energy: -226.201 Base-Backbone interact. energy: -0.447 local terms energy: -249.959842 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -78.132 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -729.168387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.168387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.449506 (E_RNA) where: Base-Base interactions energy: -497.949 where: short stacking energy: -203.406 Base-Backbone interact. energy: -1.070 local terms energy: -232.430442 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -61.641 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -685.109919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.109919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.294872 (E_RNA) where: Base-Base interactions energy: -434.752 where: short stacking energy: -198.514 Base-Backbone interact. energy: -0.527 local terms energy: -251.015172 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -66.936 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: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -641.465280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.465280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.104265 (E_RNA) where: Base-Base interactions energy: -433.715 where: short stacking energy: -201.087 Base-Backbone interact. energy: -0.557 local terms energy: -208.832465 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -53.442 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -639.128224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.128224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.032743 (E_RNA) where: Base-Base interactions energy: -430.003 where: short stacking energy: -205.034 Base-Backbone interact. energy: 0.170 local terms energy: -210.200564 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -611.754532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.754532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.127336 (E_RNA) where: Base-Base interactions energy: -407.562 where: short stacking energy: -172.752 Base-Backbone interact. energy: -1.078 local terms energy: -203.487523 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -44.312 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: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -596.277858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.277858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.083907 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -177.280 Base-Backbone interact. energy: 0.355 local terms energy: -185.555843 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -554.943148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.943148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.053016 (E_RNA) where: Base-Base interactions energy: -386.136 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.625 local terms energy: -169.292022 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -38.929 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: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -840.378382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.378382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.995104 (E_RNA) where: Base-Base interactions energy: -584.472 where: short stacking energy: -229.106 Base-Backbone interact. energy: -3.575 local terms energy: -252.948261 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -71.899 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -798.161786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.161786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.045860 (E_RNA) where: Base-Base interactions energy: -548.531 where: short stacking energy: -238.275 Base-Backbone interact. energy: -1.189 local terms energy: -249.325445 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -75.496 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -774.425781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.425781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.928403 (E_RNA) where: Base-Base interactions energy: -536.304 where: short stacking energy: -223.450 Base-Backbone interact. energy: 2.821 local terms energy: -242.444759 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -70.296 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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -690.995436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.995436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.639327 (E_RNA) where: Base-Base interactions energy: -452.864 where: short stacking energy: -192.584 Base-Backbone interact. energy: 0.775 local terms energy: -240.549758 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -62.589 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: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -656.991902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.991902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.660176 (E_RNA) where: Base-Base interactions energy: -435.633 where: short stacking energy: -186.636 Base-Backbone interact. energy: -1.151 local terms energy: -220.875529 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -55.672 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -654.172115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.172115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.315526 (E_RNA) where: Base-Base interactions energy: -424.829 where: short stacking energy: -191.836 Base-Backbone interact. energy: -0.533 local terms energy: -229.953803 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -54.863 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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -648.733191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.733191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.008149 (E_RNA) where: Base-Base interactions energy: -437.223 where: short stacking energy: -186.030 Base-Backbone interact. energy: -0.228 local terms energy: -211.556991 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -55.330 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: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -654.521887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.521887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.031623 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -169.884 Base-Backbone interact. energy: 0.359 local terms energy: -221.807157 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -50.756 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: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -590.880413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.880413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.674845 (E_RNA) where: Base-Base interactions energy: -396.774 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.954 local terms energy: -193.946464 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -39.718 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: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -584.153813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.153813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.244965 (E_RNA) where: Base-Base interactions energy: -390.647 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.717 local terms energy: -194.881215 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -49.817 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: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -829.570016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.570016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.332215 (E_RNA) where: Base-Base interactions energy: -570.619 where: short stacking energy: -223.997 Base-Backbone interact. energy: -2.669 local terms energy: -258.044414 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -70.372 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: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -795.412140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.412140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.279339 (E_RNA) where: Base-Base interactions energy: -538.854 where: short stacking energy: -233.547 Base-Backbone interact. energy: -0.326 local terms energy: -258.099686 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -73.187 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: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -783.626141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.626141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.598225 (E_RNA) where: Base-Base interactions energy: -549.816 where: short stacking energy: -229.823 Base-Backbone interact. energy: -0.456 local terms energy: -234.326530 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -66.442 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -692.158323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.158323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.979475 (E_RNA) where: Base-Base interactions energy: -469.551 where: short stacking energy: -207.122 Base-Backbone interact. energy: 1.131 local terms energy: -225.559633 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -664.195049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.195049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.688919 (E_RNA) where: Base-Base interactions energy: -434.369 where: short stacking energy: -192.780 Base-Backbone interact. energy: -1.581 local terms energy: -229.738796 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -57.809 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: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -647.580033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.580033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.121430 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -183.625 Base-Backbone interact. energy: 0.256 local terms energy: -221.179873 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -55.711 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: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -633.567211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.567211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.555490 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -189.761 Base-Backbone interact. energy: -1.233 local terms energy: -202.400629 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -57.230 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: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -596.768412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.768412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.850111 (E_RNA) where: Base-Base interactions energy: -393.807 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.556 local terms energy: -204.487462 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -45.150 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: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -582.421901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.421901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.307626 (E_RNA) where: Base-Base interactions energy: -388.631 where: short stacking energy: -172.905 Base-Backbone interact. energy: -0.246 local terms energy: -195.430787 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -562.478664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.478664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.522765 (E_RNA) where: Base-Base interactions energy: -376.211 where: short stacking energy: -164.588 Base-Backbone interact. energy: -1.573 local terms energy: -185.738615 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -49.781 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: 177 Temperature: 0.900000 Total energy: -831.358682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.358682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.592070 (E_RNA) where: Base-Base interactions energy: -579.512 where: short stacking energy: -237.376 Base-Backbone interact. energy: -1.338 local terms energy: -252.742905 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -70.502 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: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -798.484547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.484547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.008197 (E_RNA) where: Base-Base interactions energy: -551.832 where: short stacking energy: -235.730 Base-Backbone interact. energy: 0.628 local terms energy: -247.804319 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -70.957 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: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -787.518905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.518905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.272775 (E_RNA) where: Base-Base interactions energy: -535.031 where: short stacking energy: -235.169 Base-Backbone interact. energy: -2.149 local terms energy: -252.092791 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -74.579 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: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -678.632584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.632584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.550094 (E_RNA) where: Base-Base interactions energy: -454.766 where: short stacking energy: -200.720 Base-Backbone interact. energy: -1.497 local terms energy: -224.287346 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -55.492 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: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -688.094742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.094742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.565656 (E_RNA) where: Base-Base interactions energy: -443.455 where: short stacking energy: -208.928 Base-Backbone interact. energy: 0.042 local terms energy: -245.152295 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -62.553 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: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -654.191653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.191653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.977392 (E_RNA) where: Base-Base interactions energy: -450.174 where: short stacking energy: -180.585 Base-Backbone interact. energy: -0.665 local terms energy: -205.138030 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -51.945 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -627.514768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.514768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.888675 (E_RNA) where: Base-Base interactions energy: -429.063 where: short stacking energy: -178.398 Base-Backbone interact. energy: -0.748 local terms energy: -199.077734 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -51.382 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: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -604.112079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.112079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.172956 (E_RNA) where: Base-Base interactions energy: -418.908 where: short stacking energy: -177.994 Base-Backbone interact. energy: -1.920 local terms energy: -184.345055 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -49.168 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: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -590.185498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.185498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.286336 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -160.331 Base-Backbone interact. energy: 0.862 local terms energy: -190.339948 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -46.479 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: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -595.005977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.005977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.653218 (E_RNA) where: Base-Base interactions energy: -405.661 where: short stacking energy: -189.575 Base-Backbone interact. energy: -1.343 local terms energy: -190.649877 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -53.074 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: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -832.801821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.801821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.151660 (E_RNA) where: Base-Base interactions energy: -580.472 where: short stacking energy: -232.620 Base-Backbone interact. energy: -1.053 local terms energy: -252.625975 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -70.997 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: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -792.902876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.902876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.937239 (E_RNA) where: Base-Base interactions energy: -541.444 where: short stacking energy: -233.881 Base-Backbone interact. energy: -0.474 local terms energy: -252.019065 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -77.403 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: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -786.808720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.808720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.742206 (E_RNA) where: Base-Base interactions energy: -538.915 where: short stacking energy: -218.256 Base-Backbone interact. energy: -0.169 local terms energy: -248.658292 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -73.658 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -670.250369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.250369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.284845 (E_RNA) where: Base-Base interactions energy: -451.861 where: short stacking energy: -207.958 Base-Backbone interact. energy: 0.260 local terms energy: -220.684102 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -60.986 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: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -679.446340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.446340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.792601 (E_RNA) where: Base-Base interactions energy: -452.808 where: short stacking energy: -202.679 Base-Backbone interact. energy: -0.561 local terms energy: -226.424128 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -677.182834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.182834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.542583 (E_RNA) where: Base-Base interactions energy: -450.659 where: short stacking energy: -191.014 Base-Backbone interact. energy: -0.722 local terms energy: -227.162412 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -60.205 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: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -650.106887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.106887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.331742 (E_RNA) where: Base-Base interactions energy: -430.035 where: short stacking energy: -193.182 Base-Backbone interact. energy: 0.166 local terms energy: -221.462454 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -54.275 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: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -612.473467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.473467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.034625 (E_RNA) where: Base-Base interactions energy: -415.232 where: short stacking energy: -178.962 Base-Backbone interact. energy: -0.323 local terms energy: -197.479804 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -54.127 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -606.758839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.758839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.189829 (E_RNA) where: Base-Base interactions energy: -411.860 where: short stacking energy: -184.892 Base-Backbone interact. energy: -0.343 local terms energy: -195.986852 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -51.535 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: 178 Temperature: 1.350000 Total energy: -573.952404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.952404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.499013 (E_RNA) where: Base-Base interactions energy: -391.577 where: short stacking energy: -155.794 Base-Backbone interact. energy: -1.360 local terms energy: -182.561466 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -834.512603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.512603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.328782 (E_RNA) where: Base-Base interactions energy: -571.108 where: short stacking energy: -228.284 Base-Backbone interact. energy: -2.853 local terms energy: -262.367069 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -69.124 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: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -813.937903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.937903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.471161 (E_RNA) where: Base-Base interactions energy: -549.057 where: short stacking energy: -243.019 Base-Backbone interact. energy: -0.819 local terms energy: -265.595653 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -78.043 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: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -781.983900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.983900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.256042 (E_RNA) where: Base-Base interactions energy: -521.154 where: short stacking energy: -221.528 Base-Backbone interact. energy: -1.372 local terms energy: -260.729771 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -71.661 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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -692.236188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.236188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.465860 (E_RNA) where: Base-Base interactions energy: -462.805 where: short stacking energy: -209.323 Base-Backbone interact. energy: -0.462 local terms energy: -230.199269 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -62.715 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: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -665.100675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.100675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.298501 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -185.529 Base-Backbone interact. energy: 0.791 local terms energy: -238.340586 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -58.295 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: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -658.202184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.202184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.107600 (E_RNA) where: Base-Base interactions energy: -451.059 where: short stacking energy: -195.229 Base-Backbone interact. energy: 1.132 local terms energy: -209.180417 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -61.494 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: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -651.759627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.759627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.821077 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -190.979 Base-Backbone interact. energy: -1.335 local terms energy: -213.681783 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -56.480 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: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -615.056264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.056264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.442337 (E_RNA) where: Base-Base interactions energy: -417.342 where: short stacking energy: -185.254 Base-Backbone interact. energy: -0.847 local terms energy: -197.252665 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -583.461952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.461952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.936100 (E_RNA) where: Base-Base interactions energy: -395.449 where: short stacking energy: -177.359 Base-Backbone interact. energy: 1.227 local terms energy: -190.713620 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -52.367 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: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -569.899720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.899720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.934483 (E_RNA) where: Base-Base interactions energy: -379.782 where: short stacking energy: -160.991 Base-Backbone interact. energy: 0.750 local terms energy: -193.903079 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -822.193844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.193844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.026628 (E_RNA) where: Base-Base interactions energy: -567.901 where: short stacking energy: -243.131 Base-Backbone interact. energy: 0.533 local terms energy: -256.658435 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -59.077 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -77.561 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: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -810.959594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.959594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.971506 (E_RNA) where: Base-Base interactions energy: -574.637 where: short stacking energy: -237.332 Base-Backbone interact. energy: -0.722 local terms energy: -236.612365 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -70.959 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: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -792.832863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.832863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.373936 (E_RNA) where: Base-Base interactions energy: -541.020 where: short stacking energy: -246.484 Base-Backbone interact. energy: -0.487 local terms energy: -252.867338 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -70.946 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: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -725.030174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.030174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.808197 (E_RNA) where: Base-Base interactions energy: -513.489 where: short stacking energy: -216.834 Base-Backbone interact. energy: -0.324 local terms energy: -212.994602 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -60.435 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: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -672.333429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.333429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.479902 (E_RNA) where: Base-Base interactions energy: -451.360 where: short stacking energy: -201.765 Base-Backbone interact. energy: 0.019 local terms energy: -222.138589 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -59.458 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: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -660.814811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.814811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.169679 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -195.203 Base-Backbone interact. energy: -0.175 local terms energy: -221.816591 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -59.491 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: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -665.858563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.858563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.521200 (E_RNA) where: Base-Base interactions energy: -450.385 where: short stacking energy: -202.413 Base-Backbone interact. energy: -0.002 local terms energy: -216.134653 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -62.335 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: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -626.631525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.631525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.759520 (E_RNA) where: Base-Base interactions energy: -399.884 where: short stacking energy: -173.649 Base-Backbone interact. energy: -0.086 local terms energy: -227.789439 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -58.037 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: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -583.738868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.738868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.569154 (E_RNA) where: Base-Base interactions energy: -380.856 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.756 local terms energy: -202.957217 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -50.674 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: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -565.514376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.514376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.303792 (E_RNA) where: Base-Base interactions energy: -370.316 where: short stacking energy: -158.455 Base-Backbone interact. energy: -1.097 local terms energy: -194.890647 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -46.358 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: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -816.880018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.880018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.569833 (E_RNA) where: Base-Base interactions energy: -559.127 where: short stacking energy: -239.057 Base-Backbone interact. energy: -1.479 local terms energy: -256.964229 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -73.817 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: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -782.806723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.806723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.356766 (E_RNA) where: Base-Base interactions energy: -531.497 where: short stacking energy: -222.670 Base-Backbone interact. energy: -0.076 local terms energy: -251.783337 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -69.220 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -777.850474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.850474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.147592 (E_RNA) where: Base-Base interactions energy: -531.571 where: short stacking energy: -221.967 Base-Backbone interact. energy: -0.087 local terms energy: -246.490106 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -73.199 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -677.125657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.125657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.967543 (E_RNA) where: Base-Base interactions energy: -445.598 where: short stacking energy: -194.220 Base-Backbone interact. energy: 1.188 local terms energy: -233.556873 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -54.657 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -698.839461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.839461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.953180 (E_RNA) where: Base-Base interactions energy: -470.958 where: short stacking energy: -186.400 Base-Backbone interact. energy: -0.659 local terms energy: -228.336152 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -644.183346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.183346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.448712 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -176.335 Base-Backbone interact. energy: -0.737 local terms energy: -214.460736 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -43.654 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: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -630.218923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.218923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.915977 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -187.228 Base-Backbone interact. energy: -0.718 local terms energy: -203.219705 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -59.072 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: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -615.095248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.095248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.565559 (E_RNA) where: Base-Base interactions energy: -398.366 where: short stacking energy: -174.887 Base-Backbone interact. energy: 0.397 local terms energy: -218.596658 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -50.517 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: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -601.823476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.823476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.538381 (E_RNA) where: Base-Base interactions energy: -410.907 where: short stacking energy: -167.648 Base-Backbone interact. energy: 1.758 local terms energy: -196.389933 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -571.785129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.785129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.989881 (E_RNA) where: Base-Base interactions energy: -382.284 where: short stacking energy: -159.192 Base-Backbone interact. energy: -1.465 local terms energy: -193.241330 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -813.688548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.688548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.953094 (E_RNA) where: Base-Base interactions energy: -558.538 where: short stacking energy: -233.683 Base-Backbone interact. energy: -1.311 local terms energy: -254.103857 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -69.149 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -809.967625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.967625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.127020 (E_RNA) where: Base-Base interactions energy: -560.111 where: short stacking energy: -225.133 Base-Backbone interact. energy: -1.908 local terms energy: -249.107897 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -72.525 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: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -783.007349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.007349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.314299 (E_RNA) where: Base-Base interactions energy: -543.774 where: short stacking energy: -229.877 Base-Backbone interact. energy: -1.571 local terms energy: -238.969028 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -75.530 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -691.709236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.709236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.427364 (E_RNA) where: Base-Base interactions energy: -469.262 where: short stacking energy: -208.047 Base-Backbone interact. energy: -0.460 local terms energy: -223.705861 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -64.513 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: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -667.109461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.109461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.730355 (E_RNA) where: Base-Base interactions energy: -442.446 where: short stacking energy: -192.136 Base-Backbone interact. energy: 0.165 local terms energy: -225.449815 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -56.632 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: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -674.190887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.190887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.300682 (E_RNA) where: Base-Base interactions energy: -444.029 where: short stacking energy: -188.546 Base-Backbone interact. energy: 1.808 local terms energy: -233.079184 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -58.514 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: 182 Temperature: 1.200000 Total energy: -632.679000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.679000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.624300 (E_RNA) where: Base-Base interactions energy: -417.112 where: short stacking energy: -186.387 Base-Backbone interact. energy: -0.128 local terms energy: -216.384075 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -52.736 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: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -624.296533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.296533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.662293 (E_RNA) where: Base-Base interactions energy: -410.740 where: short stacking energy: -180.866 Base-Backbone interact. energy: 1.068 local terms energy: -215.989946 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -54.894 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: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -598.542237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.542237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.488870 (E_RNA) where: Base-Base interactions energy: -393.601 where: short stacking energy: -166.795 Base-Backbone interact. energy: 1.033 local terms energy: -206.920923 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -49.224 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: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -562.972808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.972808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.660926 (E_RNA) where: Base-Base interactions energy: -383.446 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.628 local terms energy: -180.587107 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -826.466561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.466561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.312320 (E_RNA) where: Base-Base interactions energy: -562.959 where: short stacking energy: -230.920 Base-Backbone interact. energy: -1.633 local terms energy: -262.719507 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -73.375 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -775.897486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.897486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.471550 (E_RNA) where: Base-Base interactions energy: -523.434 where: short stacking energy: -225.579 Base-Backbone interact. energy: -0.711 local terms energy: -252.326172 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -72.801 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -796.179878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.179878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.988301 (E_RNA) where: Base-Base interactions energy: -557.670 where: short stacking energy: -233.927 Base-Backbone interact. energy: -0.231 local terms energy: -240.087855 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -69.127 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: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -677.889175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.889175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.151672 (E_RNA) where: Base-Base interactions energy: -444.503 where: short stacking energy: -195.069 Base-Backbone interact. energy: -0.564 local terms energy: -234.085452 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -63.196 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: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -661.524878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.524878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.655734 (E_RNA) where: Base-Base interactions energy: -451.616 where: short stacking energy: -200.843 Base-Backbone interact. energy: -1.608 local terms energy: -210.431908 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -61.634 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -645.664471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.664471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.538149 (E_RNA) where: Base-Base interactions energy: -425.139 where: short stacking energy: -193.884 Base-Backbone interact. energy: -1.237 local terms energy: -221.162094 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -52.351 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: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -624.537154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.537154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.543948 (E_RNA) where: Base-Base interactions energy: -413.523 where: short stacking energy: -189.433 Base-Backbone interact. energy: -1.264 local terms energy: -210.756479 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -59.398 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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -610.202618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.202618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.070640 (E_RNA) where: Base-Base interactions energy: -416.213 where: short stacking energy: -181.953 Base-Backbone interact. energy: 1.217 local terms energy: -196.073898 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -53.364 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: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -609.474270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.474270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.067105 (E_RNA) where: Base-Base interactions energy: -404.990 where: short stacking energy: -182.200 Base-Backbone interact. energy: -0.899 local terms energy: -205.177551 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -55.441 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: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -550.377727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.377727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.990575 (E_RNA) where: Base-Base interactions energy: -378.972 where: short stacking energy: -148.996 Base-Backbone interact. energy: 6.513 local terms energy: -178.531599 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -50.929 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: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -806.106248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.106248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.518594 (E_RNA) where: Base-Base interactions energy: -550.230 where: short stacking energy: -234.214 Base-Backbone interact. energy: -0.331 local terms energy: -256.957607 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -72.072 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: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -803.920393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.920393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.093636 (E_RNA) where: Base-Base interactions energy: -540.591 where: short stacking energy: -243.061 Base-Backbone interact. energy: -0.516 local terms energy: -264.986653 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -77.560 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: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -797.861755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.861755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.242862 (E_RNA) where: Base-Base interactions energy: -566.236 where: short stacking energy: -222.786 Base-Backbone interact. energy: -0.480 local terms energy: -231.527249 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -71.435 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -676.869668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.869668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.735087 (E_RNA) where: Base-Base interactions energy: -451.835 where: short stacking energy: -211.694 Base-Backbone interact. energy: -0.063 local terms energy: -225.837181 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -64.597 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: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -647.275008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.275008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.938582 (E_RNA) where: Base-Base interactions energy: -425.990 where: short stacking energy: -183.987 Base-Backbone interact. energy: -0.981 local terms energy: -220.967397 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -56.318 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -645.914805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.914805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.793945 (E_RNA) where: Base-Base interactions energy: -427.566 where: short stacking energy: -196.671 Base-Backbone interact. energy: 0.383 local terms energy: -219.610616 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -59.324 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: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -617.160776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.160776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.648132 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -177.007 Base-Backbone interact. energy: 0.852 local terms energy: -190.051138 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -50.790 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: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -613.316111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.316111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.474162 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -186.559 Base-Backbone interact. energy: -1.229 local terms energy: -190.020685 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -48.644 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: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -604.286885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.286885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.867115 (E_RNA) where: Base-Base interactions energy: -405.924 where: short stacking energy: -168.157 Base-Backbone interact. energy: -1.657 local terms energy: -198.286119 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -45.653 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: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -565.702064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.702064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.874722 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.334 local terms energy: -197.005211 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -807.058014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.058014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.608660 (E_RNA) where: Base-Base interactions energy: -542.027 where: short stacking energy: -226.390 Base-Backbone interact. energy: -0.636 local terms energy: -265.946053 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -77.589 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: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -807.652766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.652766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.782500 (E_RNA) where: Base-Base interactions energy: -553.062 where: short stacking energy: -222.629 Base-Backbone interact. energy: -2.630 local terms energy: -253.090414 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -67.535 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: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -788.009029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.009029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.728832 (E_RNA) where: Base-Base interactions energy: -541.789 where: short stacking energy: -233.381 Base-Backbone interact. energy: -0.132 local terms energy: -246.808580 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -71.254 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: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -692.891154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.891154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.786082 (E_RNA) where: Base-Base interactions energy: -459.636 where: short stacking energy: -185.769 Base-Backbone interact. energy: -0.300 local terms energy: -233.850782 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -58.335 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -648.340398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.340398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.619655 (E_RNA) where: Base-Base interactions energy: -431.150 where: short stacking energy: -188.606 Base-Backbone interact. energy: -0.129 local terms energy: -217.339848 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -57.930 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: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -636.214059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.214059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.030650 (E_RNA) where: Base-Base interactions energy: -411.514 where: short stacking energy: -177.558 Base-Backbone interact. energy: -1.043 local terms energy: -226.474339 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -59.366 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: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -635.567848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.567848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.454364 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -173.106 Base-Backbone interact. energy: -1.379 local terms energy: -204.513297 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -56.555 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: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -595.072040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.786644 (E_RNA) where: Base-Base interactions energy: -392.571 where: short stacking energy: -191.132 Base-Backbone interact. energy: -0.060 local terms energy: -203.155108 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -54.722 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: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -600.851660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.851660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.229492 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -175.802 Base-Backbone interact. energy: 2.458 local terms energy: -214.999766 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -55.893 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -575.445439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.445439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.754175 (E_RNA) where: Base-Base interactions energy: -390.749 where: short stacking energy: -178.982 Base-Backbone interact. energy: -1.929 local terms energy: -184.077102 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -44.309 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: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -817.446748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.446748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.778834 (E_RNA) where: Base-Base interactions energy: -557.686 where: short stacking energy: -229.850 Base-Backbone interact. energy: 0.433 local terms energy: -260.525066 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -56.683 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -74.768 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -798.211209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.211209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.432999 (E_RNA) where: Base-Base interactions energy: -542.616 where: short stacking energy: -227.856 Base-Backbone interact. energy: 0.051 local terms energy: -257.868744 where: bonds (distance) C4'-P energy: -52.444 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -72.353 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: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -780.056023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.056023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.633283 (E_RNA) where: Base-Base interactions energy: -528.163 where: short stacking energy: -213.696 Base-Backbone interact. energy: -1.912 local terms energy: -251.558107 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -71.401 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: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -697.728476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.728476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.413003 (E_RNA) where: Base-Base interactions energy: -463.824 where: short stacking energy: -191.386 Base-Backbone interact. energy: -0.648 local terms energy: -233.940490 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -64.237 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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -656.166218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.166218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.788181 (E_RNA) where: Base-Base interactions energy: -432.525 where: short stacking energy: -203.193 Base-Backbone interact. energy: -0.251 local terms energy: -224.011633 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -61.399 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: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -651.250390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.250390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.179420 (E_RNA) where: Base-Base interactions energy: -434.818 where: short stacking energy: -197.407 Base-Backbone interact. energy: -0.559 local terms energy: -216.802318 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -622.873232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.873232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.178706 (E_RNA) where: Base-Base interactions energy: -415.360 where: short stacking energy: -186.601 Base-Backbone interact. energy: -0.292 local terms energy: -208.527191 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -56.978 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -617.803673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.803673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.356565 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -176.747 Base-Backbone interact. energy: -1.941 local terms energy: -197.653708 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -49.446 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: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -582.817321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.817321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.502684 (E_RNA) where: Base-Base interactions energy: -385.035 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.480 local terms energy: -198.988191 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -45.825 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: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -576.646363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.646363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.650876 (E_RNA) where: Base-Base interactions energy: -390.751 where: short stacking energy: -163.244 Base-Backbone interact. energy: -1.054 local terms energy: -186.846050 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -44.281 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: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -812.156076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.156076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.506917 (E_RNA) where: Base-Base interactions energy: -564.759 where: short stacking energy: -234.084 Base-Backbone interact. energy: 2.510 local terms energy: -250.257407 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -72.132 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: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -794.251219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.251219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.317541 (E_RNA) where: Base-Base interactions energy: -532.274 where: short stacking energy: -233.061 Base-Backbone interact. energy: -0.569 local terms energy: -262.474060 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -58.356 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -74.406 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -769.036394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.036394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.059222 (E_RNA) where: Base-Base interactions energy: -528.101 where: short stacking energy: -219.839 Base-Backbone interact. energy: 0.248 local terms energy: -242.205724 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -63.153 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: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -682.415612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.415612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.098711 (E_RNA) where: Base-Base interactions energy: -456.505 where: short stacking energy: -197.158 Base-Backbone interact. energy: -0.732 local terms energy: -228.861533 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -61.593 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -682.590064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.590064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.312767 (E_RNA) where: Base-Base interactions energy: -458.656 where: short stacking energy: -193.483 Base-Backbone interact. energy: -1.410 local terms energy: -224.246786 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -633.815261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.815261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.527321 (E_RNA) where: Base-Base interactions energy: -428.444 where: short stacking energy: -181.046 Base-Backbone interact. energy: -1.147 local terms energy: -204.936336 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -43.514 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: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -620.214438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.214438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.709480 (E_RNA) where: Base-Base interactions energy: -428.093 where: short stacking energy: -175.291 Base-Backbone interact. energy: -0.198 local terms energy: -192.418482 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -43.689 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: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -614.358379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.358379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.299741 (E_RNA) where: Base-Base interactions energy: -415.685 where: short stacking energy: -180.016 Base-Backbone interact. energy: -1.592 local terms energy: -198.022774 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -54.701 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: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -600.839229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.839229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.599684 (E_RNA) where: Base-Base interactions energy: -390.590 where: short stacking energy: -176.966 Base-Backbone interact. energy: 0.455 local terms energy: -211.464308 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -56.641 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: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -579.018937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.018937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787279 (E_RNA) where: Base-Base interactions energy: -409.046 where: short stacking energy: -179.917 Base-Backbone interact. energy: -1.191 local terms energy: -169.549825 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -820.460319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.460319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.753136 (E_RNA) where: Base-Base interactions energy: -572.238 where: short stacking energy: -242.423 Base-Backbone interact. energy: -1.092 local terms energy: -247.422998 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -68.892 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -790.024274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.024274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.190776 (E_RNA) where: Base-Base interactions energy: -535.656 where: short stacking energy: -244.165 Base-Backbone interact. energy: -1.428 local terms energy: -256.107092 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -70.244 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -796.391943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.391943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.453922 (E_RNA) where: Base-Base interactions energy: -552.618 where: short stacking energy: -223.581 Base-Backbone interact. energy: -1.352 local terms energy: -242.483460 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -68.870 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -706.570162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.570162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.790456 (E_RNA) where: Base-Base interactions energy: -474.414 where: short stacking energy: -203.185 Base-Backbone interact. energy: -1.096 local terms energy: -232.279583 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -63.487 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: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -681.317429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.317429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.900888 (E_RNA) where: Base-Base interactions energy: -462.500 where: short stacking energy: -188.984 Base-Backbone interact. energy: -0.737 local terms energy: -218.664485 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -55.940 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: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -639.801196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.801196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.593007 (E_RNA) where: Base-Base interactions energy: -433.211 where: short stacking energy: -184.098 Base-Backbone interact. energy: -0.397 local terms energy: -206.985215 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -57.490 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: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -623.590398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.590398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.863565 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -178.146 Base-Backbone interact. energy: 1.879 local terms energy: -213.479069 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -600.852027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.852027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.161502 (E_RNA) where: Base-Base interactions energy: -408.695 where: short stacking energy: -164.302 Base-Backbone interact. energy: -0.903 local terms energy: -192.562855 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -36.777 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: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -588.238819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.238819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.022118 (E_RNA) where: Base-Base interactions energy: -405.769 where: short stacking energy: -161.473 Base-Backbone interact. energy: -1.207 local terms energy: -183.046636 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -51.612 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: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -554.193998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.193998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.401957 (E_RNA) where: Base-Base interactions energy: -363.468 where: short stacking energy: -150.549 Base-Backbone interact. energy: -1.005 local terms energy: -190.928983 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -43.611 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: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -822.107659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.107659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.236267 (E_RNA) where: Base-Base interactions energy: -568.871 where: short stacking energy: -243.218 Base-Backbone interact. energy: -1.080 local terms energy: -252.284837 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -73.414 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -799.042361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.042361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.679125 (E_RNA) where: Base-Base interactions energy: -548.942 where: short stacking energy: -223.357 Base-Backbone interact. energy: -1.244 local terms energy: -249.493592 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -71.730 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: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -777.208864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.208864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.102603 (E_RNA) where: Base-Base interactions energy: -527.251 where: short stacking energy: -209.928 Base-Backbone interact. energy: -0.269 local terms energy: -250.583358 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -69.545 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -673.196095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.196095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.508104 (E_RNA) where: Base-Base interactions energy: -447.660 where: short stacking energy: -187.724 Base-Backbone interact. energy: -1.836 local terms energy: -226.012011 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -60.915 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: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -686.770723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.770723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.534292 (E_RNA) where: Base-Base interactions energy: -455.017 where: short stacking energy: -200.394 Base-Backbone interact. energy: -1.199 local terms energy: -231.318179 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -60.811 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: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -651.645778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.645778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.472190 (E_RNA) where: Base-Base interactions energy: -432.690 where: short stacking energy: -192.297 Base-Backbone interact. energy: -0.325 local terms energy: -220.457930 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -55.323 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: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -630.574914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.574914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.340037 (E_RNA) where: Base-Base interactions energy: -413.580 where: short stacking energy: -184.381 Base-Backbone interact. energy: -0.755 local terms energy: -219.004155 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -60.959 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -603.339990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.339990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.136814 (E_RNA) where: Base-Base interactions energy: -403.772 where: short stacking energy: -171.976 Base-Backbone interact. energy: -1.725 local terms energy: -198.639949 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -588.798456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.798456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.914048 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.444 local terms energy: -184.885190 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -574.518098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.518098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.242286 (E_RNA) where: Base-Base interactions energy: -372.151 where: short stacking energy: -150.423 Base-Backbone interact. energy: 0.252 local terms energy: -203.342977 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -44.221 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: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -831.119022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.119022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.345526 (E_RNA) where: Base-Base interactions energy: -578.449 where: short stacking energy: -249.604 Base-Backbone interact. energy: -0.940 local terms energy: -253.957157 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -75.422 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: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -805.971561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.971561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.473314 (E_RNA) where: Base-Base interactions energy: -556.780 where: short stacking energy: -228.468 Base-Backbone interact. energy: -1.023 local terms energy: -248.669398 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -69.556 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -778.913734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.913734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.893842 (E_RNA) where: Base-Base interactions energy: -528.973 where: short stacking energy: -234.512 Base-Backbone interact. energy: -1.118 local terms energy: -249.802660 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -69.498 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: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -691.356966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.356966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.913590 (E_RNA) where: Base-Base interactions energy: -462.618 where: short stacking energy: -180.807 Base-Backbone interact. energy: -0.808 local terms energy: -229.487233 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -55.101 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: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -679.145893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.145893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.908401 (E_RNA) where: Base-Base interactions energy: -456.261 where: short stacking energy: -195.036 Base-Backbone interact. energy: 1.196 local terms energy: -224.843206 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -651.758296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.758296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.155864 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -175.814 Base-Backbone interact. energy: -0.328 local terms energy: -227.462130 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -57.364 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -648.167494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.167494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.179078 (E_RNA) where: Base-Base interactions energy: -442.212 where: short stacking energy: -194.136 Base-Backbone interact. energy: 3.428 local terms energy: -210.395691 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -610.182950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.182950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.134295 (E_RNA) where: Base-Base interactions energy: -416.595 where: short stacking energy: -184.455 Base-Backbone interact. energy: -0.383 local terms energy: -194.156520 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.365 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: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -616.598042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.598042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.558914 (E_RNA) where: Base-Base interactions energy: -414.790 where: short stacking energy: -174.762 Base-Backbone interact. energy: -1.836 local terms energy: -200.933256 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -553.365719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.365719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.473957 (E_RNA) where: Base-Base interactions energy: -382.843 where: short stacking energy: -172.425 Base-Backbone interact. energy: -0.548 local terms energy: -171.083550 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -41.999 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: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -822.492120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.492120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.025000 (E_RNA) where: Base-Base interactions energy: -563.982 where: short stacking energy: -225.268 Base-Backbone interact. energy: -0.963 local terms energy: -258.079636 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -65.651 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: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -792.366837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.366837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.806395 (E_RNA) where: Base-Base interactions energy: -556.023 where: short stacking energy: -237.203 Base-Backbone interact. energy: -0.657 local terms energy: -237.125769 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -772.690212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.690212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.948542 (E_RNA) where: Base-Base interactions energy: -535.361 where: short stacking energy: -228.755 Base-Backbone interact. energy: -0.353 local terms energy: -238.235343 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -70.600 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: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -667.587909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.587909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.323336 (E_RNA) where: Base-Base interactions energy: -457.599 where: short stacking energy: -205.385 Base-Backbone interact. energy: -0.998 local terms energy: -209.726936 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -60.678 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: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -675.155860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.155860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.906403 (E_RNA) where: Base-Base interactions energy: -461.852 where: short stacking energy: -196.506 Base-Backbone interact. energy: -0.575 local terms energy: -213.479841 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -60.374 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: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -646.409809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.409809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.910684 (E_RNA) where: Base-Base interactions energy: -440.878 where: short stacking energy: -196.741 Base-Backbone interact. energy: -0.388 local terms energy: -206.644511 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -55.921 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -619.934755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.934755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.857627 (E_RNA) where: Base-Base interactions energy: -420.392 where: short stacking energy: -185.382 Base-Backbone interact. energy: -0.938 local terms energy: -200.527794 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -54.979 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: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -625.667197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.667197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.062938 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -182.532 Base-Backbone interact. energy: -0.845 local terms energy: -203.147768 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -599.828208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.828208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.353101 (E_RNA) where: Base-Base interactions energy: -413.622 where: short stacking energy: -176.947 Base-Backbone interact. energy: 1.863 local terms energy: -189.593593 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -45.219 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: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -558.226362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.226362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.545948 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.562 local terms energy: -174.171274 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -44.443 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: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -814.289564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.289564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.503515 (E_RNA) where: Base-Base interactions energy: -556.955 where: short stacking energy: -232.786 Base-Backbone interact. energy: 0.559 local terms energy: -259.107339 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -59.509 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -72.303 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -787.415282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.415282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.295676 (E_RNA) where: Base-Base interactions energy: -544.408 where: short stacking energy: -233.149 Base-Backbone interact. energy: 0.134 local terms energy: -244.021652 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -67.873 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: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -779.082743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.082743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.345128 (E_RNA) where: Base-Base interactions energy: -538.324 where: short stacking energy: -231.569 Base-Backbone interact. energy: -1.367 local terms energy: -240.654175 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -69.519 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: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -711.659624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.659624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.832456 (E_RNA) where: Base-Base interactions energy: -486.690 where: short stacking energy: -205.332 Base-Backbone interact. energy: -2.510 local terms energy: -222.631733 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -59.804 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -661.950907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.950907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.476834 (E_RNA) where: Base-Base interactions energy: -437.100 where: short stacking energy: -186.973 Base-Backbone interact. energy: -0.592 local terms energy: -224.785109 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -657.794128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.794128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.514255 (E_RNA) where: Base-Base interactions energy: -441.781 where: short stacking energy: -174.157 Base-Backbone interact. energy: -1.097 local terms energy: -216.637076 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -54.168 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: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -634.020765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.020765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.877450 (E_RNA) where: Base-Base interactions energy: -421.190 where: short stacking energy: -182.450 Base-Backbone interact. energy: 0.018 local terms energy: -213.705481 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -57.237 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -620.616561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.616561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.829469 (E_RNA) where: Base-Base interactions energy: -418.482 where: short stacking energy: -185.205 Base-Backbone interact. energy: 1.607 local terms energy: -204.955000 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -54.464 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -573.306446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.306446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.819242 (E_RNA) where: Base-Base interactions energy: -396.846 where: short stacking energy: -176.273 Base-Backbone interact. energy: -0.416 local terms energy: -176.557657 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -43.709 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: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -580.898275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.898275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.914700 (E_RNA) where: Base-Base interactions energy: -392.856 where: short stacking energy: -165.642 Base-Backbone interact. energy: 0.183 local terms energy: -190.241591 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -45.666 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: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -811.730319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.730319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.565111 (E_RNA) where: Base-Base interactions energy: -555.000 where: short stacking energy: -233.957 Base-Backbone interact. energy: -0.851 local terms energy: -256.714365 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -73.784 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: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -798.678800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.678800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.649067 (E_RNA) where: Base-Base interactions energy: -553.117 where: short stacking energy: -239.851 Base-Backbone interact. energy: -1.832 local terms energy: -245.700837 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -68.934 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -759.716209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.716209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.954725 (E_RNA) where: Base-Base interactions energy: -533.106 where: short stacking energy: -218.316 Base-Backbone interact. energy: -0.991 local terms energy: -225.857096 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -705.496185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.496185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.403408 (E_RNA) where: Base-Base interactions energy: -491.245 where: short stacking energy: -202.367 Base-Backbone interact. energy: 0.311 local terms energy: -216.469321 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -59.723 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: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -667.568738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.568738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.707114 (E_RNA) where: Base-Base interactions energy: -446.852 where: short stacking energy: -203.931 Base-Backbone interact. energy: -0.185 local terms energy: -222.670917 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -63.681 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: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -662.360656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.360656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.882920 (E_RNA) where: Base-Base interactions energy: -460.081 where: short stacking energy: -201.179 Base-Backbone interact. energy: -0.173 local terms energy: -203.629166 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -56.723 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: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -637.321800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.321800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.855594 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -186.387 Base-Backbone interact. energy: 0.683 local terms energy: -213.906704 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -55.545 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: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -598.384358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.384358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.898970 (E_RNA) where: Base-Base interactions energy: -398.307 where: short stacking energy: -182.390 Base-Backbone interact. energy: -0.313 local terms energy: -200.278177 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -587.996398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.996398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937527 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -165.147 Base-Backbone interact. energy: -1.288 local terms energy: -179.378776 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -46.545 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: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -583.531609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.531609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.968308 (E_RNA) where: Base-Base interactions energy: -382.410 where: short stacking energy: -172.016 Base-Backbone interact. energy: 2.070 local terms energy: -205.628428 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -800.684352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.684352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.483277 (E_RNA) where: Base-Base interactions energy: -547.069 where: short stacking energy: -225.494 Base-Backbone interact. energy: -0.652 local terms energy: -254.762311 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -67.996 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: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -809.191940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.191940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.522544 (E_RNA) where: Base-Base interactions energy: -546.200 where: short stacking energy: -226.914 Base-Backbone interact. energy: 0.869 local terms energy: -265.191617 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -70.312 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: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -792.008844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.008844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.234802 (E_RNA) where: Base-Base interactions energy: -557.484 where: short stacking energy: -222.255 Base-Backbone interact. energy: -0.851 local terms energy: -234.899925 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -64.458 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: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -710.455806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.455806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.234907 (E_RNA) where: Base-Base interactions energy: -479.536 where: short stacking energy: -195.104 Base-Backbone interact. energy: -0.339 local terms energy: -231.359856 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -57.680 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -670.639680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.639680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.540070 (E_RNA) where: Base-Base interactions energy: -460.414 where: short stacking energy: -193.475 Base-Backbone interact. energy: -0.856 local terms energy: -211.270550 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -49.554 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: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -642.037510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.037510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.507553 (E_RNA) where: Base-Base interactions energy: -435.062 where: short stacking energy: -183.106 Base-Backbone interact. energy: -2.040 local terms energy: -206.404808 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -51.816 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: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -640.210798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.210798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.620933 (E_RNA) where: Base-Base interactions energy: -419.340 where: short stacking energy: -185.775 Base-Backbone interact. energy: -0.382 local terms energy: -221.899004 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -61.215 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -615.754052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.754052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.657044 (E_RNA) where: Base-Base interactions energy: -429.036 where: short stacking energy: -186.403 Base-Backbone interact. energy: -0.714 local terms energy: -186.906925 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -51.549 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: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -605.023468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.023468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.222518 (E_RNA) where: Base-Base interactions energy: -419.397 where: short stacking energy: -171.658 Base-Backbone interact. energy: -0.657 local terms energy: -187.168202 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -49.098 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -565.170799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.170799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.618504 (E_RNA) where: Base-Base interactions energy: -364.233 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.296 local terms energy: -203.089900 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -48.700 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: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -790.743215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.743215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.901440 (E_RNA) where: Base-Base interactions energy: -527.740 where: short stacking energy: -237.811 Base-Backbone interact. energy: -0.225 local terms energy: -263.936892 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -73.787 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -813.033605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.033605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.040887 (E_RNA) where: Base-Base interactions energy: -568.542 where: short stacking energy: -224.939 Base-Backbone interact. energy: -2.168 local terms energy: -243.331105 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -68.898 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: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -774.806840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.806840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.644568 (E_RNA) where: Base-Base interactions energy: -560.748 where: short stacking energy: -221.191 Base-Backbone interact. energy: 2.296 local terms energy: -217.192137 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -717.322708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.322708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.751644 (E_RNA) where: Base-Base interactions energy: -493.073 where: short stacking energy: -215.487 Base-Backbone interact. energy: -0.648 local terms energy: -225.031081 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -63.200 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: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -674.561500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.561500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.336201 (E_RNA) where: Base-Base interactions energy: -446.545 where: short stacking energy: -176.056 Base-Backbone interact. energy: 0.035 local terms energy: -228.826851 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -50.011 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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -642.115343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.115343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.493986 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -187.514 Base-Backbone interact. energy: -0.423 local terms energy: -207.925701 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -637.316192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.316192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.718652 (E_RNA) where: Base-Base interactions energy: -423.018 where: short stacking energy: -193.231 Base-Backbone interact. energy: -1.250 local terms energy: -215.450932 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -54.991 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: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -639.342042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.342042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.027508 (E_RNA) where: Base-Base interactions energy: -426.596 where: short stacking energy: -199.128 Base-Backbone interact. energy: -0.897 local terms energy: -212.535110 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -601.392228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.392228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.514460 (E_RNA) where: Base-Base interactions energy: -401.374 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.275 local terms energy: -200.865537 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -49.887 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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -582.220977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.220977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.841136 (E_RNA) where: Base-Base interactions energy: -385.759 where: short stacking energy: -160.470 Base-Backbone interact. energy: -1.917 local terms energy: -197.165534 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -48.899 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: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -803.133807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.133807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.744243 (E_RNA) where: Base-Base interactions energy: -554.103 where: short stacking energy: -236.146 Base-Backbone interact. energy: -0.449 local terms energy: -250.191555 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -70.886 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: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -776.700240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.700240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.339280 (E_RNA) where: Base-Base interactions energy: -540.085 where: short stacking energy: -233.433 Base-Backbone interact. energy: 0.257 local terms energy: -238.511680 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -65.225 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -775.716684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.716684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.075467 (E_RNA) where: Base-Base interactions energy: -539.960 where: short stacking energy: -205.130 Base-Backbone interact. energy: -1.485 local terms energy: -234.630136 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -59.355 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -717.257414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.257414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.341972 (E_RNA) where: Base-Base interactions energy: -481.140 where: short stacking energy: -231.905 Base-Backbone interact. energy: -0.343 local terms energy: -236.859378 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -69.326 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -661.111705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.111705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.496332 (E_RNA) where: Base-Base interactions energy: -444.068 where: short stacking energy: -198.545 Base-Backbone interact. energy: 0.123 local terms energy: -219.551197 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -52.310 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: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -642.346218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.346218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.135320 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -175.536 Base-Backbone interact. energy: 0.199 local terms energy: -210.373383 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -655.064911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.064911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.086351 (E_RNA) where: Base-Base interactions energy: -446.105 where: short stacking energy: -199.692 Base-Backbone interact. energy: 0.071 local terms energy: -211.052342 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -57.536 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: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -639.375086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.375086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.959683 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -178.052 Base-Backbone interact. energy: 0.278 local terms energy: -216.803885 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -54.762 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: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -599.603400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.603400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.261261 (E_RNA) where: Base-Base interactions energy: -407.286 where: short stacking energy: -172.692 Base-Backbone interact. energy: -0.128 local terms energy: -193.846378 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -54.546 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: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -576.147584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.147584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.048127 (E_RNA) where: Base-Base interactions energy: -397.272 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.177 local terms energy: -179.598929 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -810.601312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.601312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.093943 (E_RNA) where: Base-Base interactions energy: -562.343 where: short stacking energy: -245.774 Base-Backbone interact. energy: 0.963 local terms energy: -249.714122 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -74.940 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -791.907862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.907862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.591551 (E_RNA) where: Base-Base interactions energy: -551.341 where: short stacking energy: -226.490 Base-Backbone interact. energy: -0.538 local terms energy: -240.713246 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -67.114 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -768.552092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.552092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.204751 (E_RNA) where: Base-Base interactions energy: -525.215 where: short stacking energy: -213.958 Base-Backbone interact. energy: -0.353 local terms energy: -243.637044 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -63.658 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: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -719.564303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.564303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.034026 (E_RNA) where: Base-Base interactions energy: -487.769 where: short stacking energy: -222.038 Base-Backbone interact. energy: 0.494 local terms energy: -232.758964 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -64.710 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: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -670.371890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.371890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.133644 (E_RNA) where: Base-Base interactions energy: -439.876 where: short stacking energy: -202.010 Base-Backbone interact. energy: -1.261 local terms energy: -230.996535 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -62.051 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: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -674.362105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.362105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.422465 (E_RNA) where: Base-Base interactions energy: -456.516 where: short stacking energy: -208.425 Base-Backbone interact. energy: -0.251 local terms energy: -219.655934 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -58.016 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -634.341502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.341502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.820799 (E_RNA) where: Base-Base interactions energy: -413.634 where: short stacking energy: -176.012 Base-Backbone interact. energy: -0.322 local terms energy: -221.864715 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -42.660 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: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -612.291380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.291380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.857466 (E_RNA) where: Base-Base interactions energy: -404.168 where: short stacking energy: -182.084 Base-Backbone interact. energy: -1.461 local terms energy: -208.228953 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -53.176 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: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -582.937656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.937656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.546107 (E_RNA) where: Base-Base interactions energy: -397.461 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.204 local terms energy: -185.881339 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -42.300 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: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -578.060574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.060574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.604578 (E_RNA) where: Base-Base interactions energy: -393.370 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.884 local terms energy: -184.350338 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -47.113 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: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -803.361376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.361376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.953441 (E_RNA) where: Base-Base interactions energy: -543.079 where: short stacking energy: -231.306 Base-Backbone interact. energy: -0.111 local terms energy: -260.763362 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -73.431 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: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -797.722219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.722219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.095559 (E_RNA) where: Base-Base interactions energy: -545.094 where: short stacking energy: -245.575 Base-Backbone interact. energy: -1.043 local terms energy: -252.957663 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -72.712 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: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -784.688685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.688685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.208877 (E_RNA) where: Base-Base interactions energy: -550.533 where: short stacking energy: -234.075 Base-Backbone interact. energy: 1.074 local terms energy: -235.749448 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -700.127217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.127217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.366699 (E_RNA) where: Base-Base interactions energy: -485.743 where: short stacking energy: -204.239 Base-Backbone interact. energy: -0.690 local terms energy: -214.933465 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -62.329 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: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -647.730408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.730408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.656316 (E_RNA) where: Base-Base interactions energy: -426.111 where: short stacking energy: -192.584 Base-Backbone interact. energy: -0.811 local terms energy: -221.734939 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -62.621 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: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -642.613729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.613729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.670434 (E_RNA) where: Base-Base interactions energy: -435.348 where: short stacking energy: -195.203 Base-Backbone interact. energy: -0.201 local terms energy: -208.121915 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -57.574 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: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -654.046250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.046250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.574061 (E_RNA) where: Base-Base interactions energy: -416.519 where: short stacking energy: -199.197 Base-Backbone interact. energy: 0.786 local terms energy: -238.840491 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -58.623 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -618.753602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.753602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.821021 (E_RNA) where: Base-Base interactions energy: -415.127 where: short stacking energy: -174.987 Base-Backbone interact. energy: -0.125 local terms energy: -205.569385 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -612.025314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.025314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.469909 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -176.563 Base-Backbone interact. energy: -1.176 local terms energy: -206.115137 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -48.701 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: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -558.736832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.736832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.261785 (E_RNA) where: Base-Base interactions energy: -363.266 where: short stacking energy: -150.613 Base-Backbone interact. energy: -1.015 local terms energy: -195.981332 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -819.959826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.959826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.501396 (E_RNA) where: Base-Base interactions energy: -566.174 where: short stacking energy: -234.601 Base-Backbone interact. energy: -1.003 local terms energy: -253.324049 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -56.077 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -74.709 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -794.659590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.659590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.598539 (E_RNA) where: Base-Base interactions energy: -547.165 where: short stacking energy: -230.207 Base-Backbone interact. energy: -1.048 local terms energy: -249.385795 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -74.317 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -787.980471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.980471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.211702 (E_RNA) where: Base-Base interactions energy: -551.435 where: short stacking energy: -231.236 Base-Backbone interact. energy: -2.792 local terms energy: -234.984097 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -67.036 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: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -725.746404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.746404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.127337 (E_RNA) where: Base-Base interactions energy: -504.782 where: short stacking energy: -220.634 Base-Backbone interact. energy: -0.021 local terms energy: -222.324560 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -63.206 Dist. restrs. and SS energy: 1.381 (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: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -655.888279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.888279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.396568 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -202.891 Base-Backbone interact. energy: -2.019 local terms energy: -222.646780 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -55.718 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -653.480301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.480301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.304333 (E_RNA) where: Base-Base interactions energy: -437.408 where: short stacking energy: -192.643 Base-Backbone interact. energy: 0.114 local terms energy: -217.010409 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -628.002985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.002985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.029697 (E_RNA) where: Base-Base interactions energy: -430.062 where: short stacking energy: -190.006 Base-Backbone interact. energy: -0.549 local terms energy: -198.418554 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -56.018 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -617.698367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.698367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.038452 (E_RNA) where: Base-Base interactions energy: -421.958 where: short stacking energy: -172.999 Base-Backbone interact. energy: -1.122 local terms energy: -194.958939 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -50.360 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: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -603.677891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.677891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.259105 (E_RNA) where: Base-Base interactions energy: -390.289 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.227 local terms energy: -213.743883 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -47.106 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: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -543.426049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.426049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.162844 (E_RNA) where: Base-Base interactions energy: -362.605 where: short stacking energy: -136.186 Base-Backbone interact. energy: -0.650 local terms energy: -180.906897 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -36.885 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: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -838.046290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.046290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.839828 (E_RNA) where: Base-Base interactions energy: -565.948 where: short stacking energy: -238.567 Base-Backbone interact. energy: -0.366 local terms energy: -272.525184 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -72.800 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: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -803.523136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.523136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.067816 (E_RNA) where: Base-Base interactions energy: -546.739 where: short stacking energy: -214.226 Base-Backbone interact. energy: 0.087 local terms energy: -257.416061 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -69.859 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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -790.211267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.211267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.188071 (E_RNA) where: Base-Base interactions energy: -539.179 where: short stacking energy: -228.931 Base-Backbone interact. energy: -1.096 local terms energy: -250.912927 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -69.513 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: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -720.537167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.537167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.228012 (E_RNA) where: Base-Base interactions energy: -480.282 where: short stacking energy: -206.645 Base-Backbone interact. energy: 1.307 local terms energy: -243.252717 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -67.322 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: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -662.736300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.736300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.468407 (E_RNA) where: Base-Base interactions energy: -438.147 where: short stacking energy: -187.563 Base-Backbone interact. energy: -0.893 local terms energy: -224.428446 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -58.042 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: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -646.649290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.649290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.775263 (E_RNA) where: Base-Base interactions energy: -444.189 where: short stacking energy: -185.135 Base-Backbone interact. energy: -0.348 local terms energy: -203.237790 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -650.551018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.551018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.963020 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -195.526 Base-Backbone interact. energy: -0.693 local terms energy: -222.597192 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -56.363 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -623.625656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.625656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.442973 (E_RNA) where: Base-Base interactions energy: -414.063 where: short stacking energy: -188.889 Base-Backbone interact. energy: -0.244 local terms energy: -210.135399 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -57.856 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -569.137136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.137136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.084333 (E_RNA) where: Base-Base interactions energy: -382.735 where: short stacking energy: -163.474 Base-Backbone interact. energy: -1.173 local terms energy: -186.176180 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -48.110 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: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -596.955185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.955185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.321630 (E_RNA) where: Base-Base interactions energy: -407.108 where: short stacking energy: -168.898 Base-Backbone interact. energy: 1.490 local terms energy: -191.703390 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -45.837 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: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -843.027955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.027955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.862046 (E_RNA) where: Base-Base interactions energy: -569.947 where: short stacking energy: -235.244 Base-Backbone interact. energy: -0.731 local terms energy: -273.183612 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -77.885 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -802.545718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.545718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.018572 (E_RNA) where: Base-Base interactions energy: -559.168 where: short stacking energy: -230.961 Base-Backbone interact. energy: -0.076 local terms energy: -245.774514 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -71.756 Dist. restrs. and SS energy: 2.473 (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: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -783.816164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.816164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.361165 (E_RNA) where: Base-Base interactions energy: -538.373 where: short stacking energy: -234.334 Base-Backbone interact. energy: -0.257 local terms energy: -246.731457 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -71.416 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: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -738.048622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.048622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.276689 (E_RNA) where: Base-Base interactions energy: -501.173 where: short stacking energy: -226.459 Base-Backbone interact. energy: -0.631 local terms energy: -236.473251 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -70.878 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -669.944011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.944011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.767196 (E_RNA) where: Base-Base interactions energy: -445.790 where: short stacking energy: -205.081 Base-Backbone interact. energy: -0.190 local terms energy: -224.787688 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -647.753400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.753400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.435327 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -202.569 Base-Backbone interact. energy: 1.242 local terms energy: -233.165587 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -63.490 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: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -619.962833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.962833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.361459 (E_RNA) where: Base-Base interactions energy: -418.066 where: short stacking energy: -175.449 Base-Backbone interact. energy: -0.519 local terms energy: -202.776004 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -56.859 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: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -622.368143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.368143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.808171 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -185.516 Base-Backbone interact. energy: 0.259 local terms energy: -208.714116 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -55.966 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: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -567.259664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.259664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.136202 (E_RNA) where: Base-Base interactions energy: -389.456 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.087 local terms energy: -178.593360 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -580.160999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.160999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.870344 (E_RNA) where: Base-Base interactions energy: -396.439 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.116 local terms energy: -184.314864 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -37.158 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: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -829.007070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.007070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.632203 (E_RNA) where: Base-Base interactions energy: -572.978 where: short stacking energy: -250.464 Base-Backbone interact. energy: -0.241 local terms energy: -256.412738 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -78.567 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -793.023795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.023795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.101334 (E_RNA) where: Base-Base interactions energy: -549.623 where: short stacking energy: -212.786 Base-Backbone interact. energy: -1.373 local terms energy: -242.104966 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -65.508 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -803.684238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.684238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.431496 (E_RNA) where: Base-Base interactions energy: -566.446 where: short stacking energy: -227.743 Base-Backbone interact. energy: 0.395 local terms energy: -238.380365 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -69.920 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -715.471753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.471753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.284215 (E_RNA) where: Base-Base interactions energy: -483.292 where: short stacking energy: -226.200 Base-Backbone interact. energy: -0.494 local terms energy: -232.497726 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -66.469 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: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -672.767420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.767420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.236794 (E_RNA) where: Base-Base interactions energy: -453.889 where: short stacking energy: -192.269 Base-Backbone interact. energy: -0.310 local terms energy: -219.037140 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -58.471 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: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -648.377440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.377440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.807188 (E_RNA) where: Base-Base interactions energy: -431.578 where: short stacking energy: -181.753 Base-Backbone interact. energy: 0.985 local terms energy: -218.213902 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -53.499 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: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -625.884547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.884547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.163749 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -165.798 Base-Backbone interact. energy: -1.227 local terms energy: -216.436151 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -58.441 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -612.523301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.523301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.132679 (E_RNA) where: Base-Base interactions energy: -420.585 where: short stacking energy: -181.828 Base-Backbone interact. energy: -0.575 local terms energy: -192.972840 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -53.140 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: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -589.787071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.787071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.638330 (E_RNA) where: Base-Base interactions energy: -406.854 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.653 local terms energy: -184.130554 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -51.225 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: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -567.644790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.644790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.695883 (E_RNA) where: Base-Base interactions energy: -369.556 where: short stacking energy: -146.658 Base-Backbone interact. energy: -1.201 local terms energy: -198.939373 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -47.752 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: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -820.564496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.564496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.181880 (E_RNA) where: Base-Base interactions energy: -553.528 where: short stacking energy: -253.410 Base-Backbone interact. energy: -2.427 local terms energy: -265.227196 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -76.842 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -804.644027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.644027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.644290 (E_RNA) where: Base-Base interactions energy: -548.850 where: short stacking energy: -224.355 Base-Backbone interact. energy: -2.386 local terms energy: -255.407869 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -69.870 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: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -789.430660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.430660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.792525 (E_RNA) where: Base-Base interactions energy: -542.383 where: short stacking energy: -218.703 Base-Backbone interact. energy: -1.192 local terms energy: -246.217711 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -65.003 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -692.597158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.597158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.131328 (E_RNA) where: Base-Base interactions energy: -461.104 where: short stacking energy: -208.477 Base-Backbone interact. energy: -0.498 local terms energy: -231.528875 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -63.376 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -692.518179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.518179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.604083 (E_RNA) where: Base-Base interactions energy: -471.624 where: short stacking energy: -197.322 Base-Backbone interact. energy: -2.580 local terms energy: -219.399639 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -53.626 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: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -638.798014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.798014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.953959 (E_RNA) where: Base-Base interactions energy: -429.789 where: short stacking energy: -187.705 Base-Backbone interact. energy: -2.386 local terms energy: -208.778193 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -62.910 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: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -625.336087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.336087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.633367 (E_RNA) where: Base-Base interactions energy: -418.923 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.628 local terms energy: -207.082334 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -57.841 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: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -600.898529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.898529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.098339 (E_RNA) where: Base-Base interactions energy: -394.949 where: short stacking energy: -173.685 Base-Backbone interact. energy: -0.412 local terms energy: -206.737992 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -54.291 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -594.858681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.858681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.110322 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -178.319 Base-Backbone interact. energy: -0.675 local terms energy: -186.827842 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -577.119165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.119165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.946956 (E_RNA) where: Base-Base interactions energy: -388.713 where: short stacking energy: -159.121 Base-Backbone interact. energy: -1.247 local terms energy: -187.987381 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -818.793899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.793899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.829403 (E_RNA) where: Base-Base interactions energy: -560.901 where: short stacking energy: -238.234 Base-Backbone interact. energy: -0.020 local terms energy: -258.908529 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -77.396 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -802.385086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.385086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.375269 (E_RNA) where: Base-Base interactions energy: -541.036 where: short stacking energy: -239.625 Base-Backbone interact. energy: -2.588 local terms energy: -259.751826 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -78.566 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -774.050605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.050605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.465623 (E_RNA) where: Base-Base interactions energy: -545.902 where: short stacking energy: -216.467 Base-Backbone interact. energy: -1.825 local terms energy: -226.738713 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -59.220 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -710.384587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.384587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.367779 (E_RNA) where: Base-Base interactions energy: -476.033 where: short stacking energy: -200.617 Base-Backbone interact. energy: -0.709 local terms energy: -234.625625 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -59.543 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: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -698.603778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.603778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.982258 (E_RNA) where: Base-Base interactions energy: -466.344 where: short stacking energy: -205.204 Base-Backbone interact. energy: -1.610 local terms energy: -231.028610 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -61.526 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -632.907955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.907955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.339096 (E_RNA) where: Base-Base interactions energy: -417.851 where: short stacking energy: -189.991 Base-Backbone interact. energy: -0.487 local terms energy: -215.001240 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -643.863375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.863375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.859939 (E_RNA) where: Base-Base interactions energy: -446.204 where: short stacking energy: -196.906 Base-Backbone interact. energy: -0.334 local terms energy: -199.322048 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -57.191 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: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -629.932155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.932155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.189772 (E_RNA) where: Base-Base interactions energy: -437.730 where: short stacking energy: -189.159 Base-Backbone interact. energy: 5.650 local terms energy: -198.109662 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -54.319 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -607.100906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.100906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.100709 (E_RNA) where: Base-Base interactions energy: -401.618 where: short stacking energy: -185.362 Base-Backbone interact. energy: -0.137 local terms energy: -206.346068 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -55.780 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: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -583.065818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.065818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.566235 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -168.074 Base-Backbone interact. energy: 0.359 local terms energy: -173.548436 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -827.187523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.187523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.338112 (E_RNA) where: Base-Base interactions energy: -562.917 where: short stacking energy: -231.190 Base-Backbone interact. energy: -0.910 local terms energy: -264.511298 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -75.521 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -804.332252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.332252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.286474 (E_RNA) where: Base-Base interactions energy: -546.597 where: short stacking energy: -228.691 Base-Backbone interact. energy: -0.759 local terms energy: -257.930375 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -74.193 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: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -803.488007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.488007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.358184 (E_RNA) where: Base-Base interactions energy: -562.073 where: short stacking energy: -238.349 Base-Backbone interact. energy: 0.145 local terms energy: -242.430823 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -71.514 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -711.281563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.281563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.235844 (E_RNA) where: Base-Base interactions energy: -487.320 where: short stacking energy: -199.607 Base-Backbone interact. energy: -0.837 local terms energy: -226.078056 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -58.675 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: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -692.182453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.182453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.415934 (E_RNA) where: Base-Base interactions energy: -471.178 where: short stacking energy: -207.224 Base-Backbone interact. energy: -1.805 local terms energy: -221.432634 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -56.678 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: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -624.609789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.609789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.850580 (E_RNA) where: Base-Base interactions energy: -410.685 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.847 local terms energy: -213.318691 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -633.338974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.338974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.345090 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -185.915 Base-Backbone interact. energy: -0.685 local terms energy: -208.676622 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -59.276 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: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -613.922614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.922614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.565893 (E_RNA) where: Base-Base interactions energy: -405.828 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.604 local terms energy: -208.133179 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -596.332880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.332880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.047507 (E_RNA) where: Base-Base interactions energy: -398.871 where: short stacking energy: -181.128 Base-Backbone interact. energy: -1.148 local terms energy: -198.028715 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -45.653 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -586.400002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.400002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.525537 (E_RNA) where: Base-Base interactions energy: -398.721 where: short stacking energy: -156.483 Base-Backbone interact. energy: 1.993 local terms energy: -191.798005 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -42.544 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: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -832.384794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.384794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.218519 (E_RNA) where: Base-Base interactions energy: -580.084 where: short stacking energy: -247.927 Base-Backbone interact. energy: -1.686 local terms energy: -252.448906 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -76.934 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -796.213876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.213876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.404116 (E_RNA) where: Base-Base interactions energy: -540.007 where: short stacking energy: -234.469 Base-Backbone interact. energy: -1.447 local terms energy: -254.949795 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -75.753 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -788.527189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.527189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.649083 (E_RNA) where: Base-Base interactions energy: -554.808 where: short stacking energy: -219.741 Base-Backbone interact. energy: -0.973 local terms energy: -233.867562 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -72.556 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: 206 Temperature: 1.050000 Total energy: -721.190002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.190002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.599704 (E_RNA) where: Base-Base interactions energy: -483.280 where: short stacking energy: -221.953 Base-Backbone interact. energy: -0.803 local terms energy: -238.516748 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -75.735 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -686.422643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.422643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.211969 (E_RNA) where: Base-Base interactions energy: -455.538 where: short stacking energy: -188.817 Base-Backbone interact. energy: -0.668 local terms energy: -232.005965 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -55.901 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: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -628.020750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.020750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.394427 (E_RNA) where: Base-Base interactions energy: -419.500 where: short stacking energy: -191.111 Base-Backbone interact. energy: -0.415 local terms energy: -208.479814 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -54.400 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -644.081214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.081214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.931001 (E_RNA) where: Base-Base interactions energy: -418.286 where: short stacking energy: -190.889 Base-Backbone interact. energy: -1.233 local terms energy: -225.412020 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -54.412 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: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -626.645655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.645655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.692120 (E_RNA) where: Base-Base interactions energy: -422.708 where: short stacking energy: -189.585 Base-Backbone interact. energy: -1.105 local terms energy: -203.879273 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -50.230 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: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -600.061940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.061940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.825968 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -180.192 Base-Backbone interact. energy: -0.912 local terms energy: -182.482947 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -45.753 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: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -570.318997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.318997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.026522 (E_RNA) where: Base-Base interactions energy: -380.567 where: short stacking energy: -160.105 Base-Backbone interact. energy: 1.659 local terms energy: -193.118360 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -806.492466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.492466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.282183 (E_RNA) where: Base-Base interactions energy: -552.103 where: short stacking energy: -241.987 Base-Backbone interact. energy: -0.615 local terms energy: -256.563909 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -77.740 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: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -803.225793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.225793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.160706 (E_RNA) where: Base-Base interactions energy: -551.098 where: short stacking energy: -236.261 Base-Backbone interact. energy: -0.731 local terms energy: -253.331946 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -78.182 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: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -789.655695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.655695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.832130 (E_RNA) where: Base-Base interactions energy: -546.301 where: short stacking energy: -219.912 Base-Backbone interact. energy: 0.940 local terms energy: -244.471536 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -71.767 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -705.809671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.809671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.985001 (E_RNA) where: Base-Base interactions energy: -466.049 where: short stacking energy: -214.161 Base-Backbone interact. energy: -0.246 local terms energy: -240.689772 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -76.299 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: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -691.749108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.749108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.590377 (E_RNA) where: Base-Base interactions energy: -459.981 where: short stacking energy: -189.838 Base-Backbone interact. energy: 0.737 local terms energy: -234.345971 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -64.780 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: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -655.466912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.466912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.049338 (E_RNA) where: Base-Base interactions energy: -415.014 where: short stacking energy: -191.591 Base-Backbone interact. energy: -0.125 local terms energy: -240.909953 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -62.931 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: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -617.634405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.634405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.619506 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -198.229 Base-Backbone interact. energy: -0.090 local terms energy: -187.175177 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -52.918 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: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -583.006928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.006928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.557921 (E_RNA) where: Base-Base interactions energy: -406.820 where: short stacking energy: -163.715 Base-Backbone interact. energy: -2.046 local terms energy: -174.692012 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -586.458705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.458705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.056211 (E_RNA) where: Base-Base interactions energy: -405.170 where: short stacking energy: -178.706 Base-Backbone interact. energy: -0.531 local terms energy: -181.355465 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -563.047655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.047655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.473400 (E_RNA) where: Base-Base interactions energy: -373.929 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.013 local terms energy: -191.531488 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -821.834835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.834835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.064280 (E_RNA) where: Base-Base interactions energy: -567.532 where: short stacking energy: -235.759 Base-Backbone interact. energy: -0.774 local terms energy: -254.758259 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -75.573 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: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -806.266216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.266216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.480736 (E_RNA) where: Base-Base interactions energy: -540.219 where: short stacking energy: -236.235 Base-Backbone interact. energy: -0.350 local terms energy: -266.910856 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -82.414 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: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -780.748959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.748959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.059190 (E_RNA) where: Base-Base interactions energy: -540.385 where: short stacking energy: -209.559 Base-Backbone interact. energy: -1.431 local terms energy: -239.243220 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -66.441 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -686.365165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.365165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.483946 (E_RNA) where: Base-Base interactions energy: -443.025 where: short stacking energy: -205.956 Base-Backbone interact. energy: 0.265 local terms energy: -244.723748 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -72.962 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: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -673.394760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.394760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.902640 (E_RNA) where: Base-Base interactions energy: -456.319 where: short stacking energy: -202.295 Base-Backbone interact. energy: 0.913 local terms energy: -218.496791 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -655.207446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.207446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.583970 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -191.394 Base-Backbone interact. energy: -0.535 local terms energy: -230.625522 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -67.662 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -620.607509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.607509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.470929 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -184.013 Base-Backbone interact. energy: -0.436 local terms energy: -208.774698 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -56.126 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -626.621386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.621386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.050700 (E_RNA) where: Base-Base interactions energy: -425.668 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.191 local terms energy: -202.191276 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -53.402 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: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -584.636333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.636333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.480422 (E_RNA) where: Base-Base interactions energy: -397.433 where: short stacking energy: -157.874 Base-Backbone interact. energy: 0.348 local terms energy: -188.395062 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -576.023026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.023026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.604513 (E_RNA) where: Base-Base interactions energy: -416.900 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.524 local terms energy: -160.180629 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -821.484615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.484615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.477435 (E_RNA) where: Base-Base interactions energy: -568.937 where: short stacking energy: -241.313 Base-Backbone interact. energy: -0.938 local terms energy: -253.602010 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -75.217 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -802.867087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.867087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.242663 (E_RNA) where: Base-Base interactions energy: -550.791 where: short stacking energy: -235.852 Base-Backbone interact. energy: -0.343 local terms energy: -253.108604 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -75.439 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -785.523288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.523288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.049138 (E_RNA) where: Base-Base interactions energy: -541.483 where: short stacking energy: -216.832 Base-Backbone interact. energy: 1.624 local terms energy: -247.190446 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -71.013 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: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -702.533481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.533481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.667989 (E_RNA) where: Base-Base interactions energy: -460.082 where: short stacking energy: -223.502 Base-Backbone interact. energy: -0.185 local terms energy: -243.400693 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -58.934 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -71.855 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: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -659.521296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.521296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.809574 (E_RNA) where: Base-Base interactions energy: -436.484 where: short stacking energy: -198.898 Base-Backbone interact. energy: -0.668 local terms energy: -222.657566 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -61.677 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -697.234922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.234922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.046657 (E_RNA) where: Base-Base interactions energy: -472.349 where: short stacking energy: -201.290 Base-Backbone interact. energy: -1.091 local terms energy: -224.606139 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -59.707 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: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -625.448702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.448702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.528776 (E_RNA) where: Base-Base interactions energy: -402.169 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.386 local terms energy: -223.973023 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -589.040370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.040370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.140210 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -176.038 Base-Backbone interact. energy: -2.798 local terms energy: -178.196248 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -44.728 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: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -587.508804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.508804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.552553 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -165.480 Base-Backbone interact. energy: 0.818 local terms energy: -196.626408 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -44.690 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: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -583.394653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.394653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.168984 (E_RNA) where: Base-Base interactions energy: -386.705 where: short stacking energy: -163.234 Base-Backbone interact. energy: -1.796 local terms energy: -200.667588 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -829.263077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.263077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.974828 (E_RNA) where: Base-Base interactions energy: -565.388 where: short stacking energy: -241.603 Base-Backbone interact. energy: -0.301 local terms energy: -264.285884 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -77.202 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -814.115680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.115680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.854727 (E_RNA) where: Base-Base interactions energy: -554.181 where: short stacking energy: -232.892 Base-Backbone interact. energy: -0.785 local terms energy: -259.888075 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -77.084 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: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -777.926272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.926272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.641092 (E_RNA) where: Base-Base interactions energy: -520.465 where: short stacking energy: -238.423 Base-Backbone interact. energy: -3.494 local terms energy: -254.682459 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -72.158 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: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -693.721459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.721459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.400188 (E_RNA) where: Base-Base interactions energy: -459.434 where: short stacking energy: -212.354 Base-Backbone interact. energy: -1.562 local terms energy: -236.404685 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -65.225 Dist. restrs. and SS energy: 3.679 (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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -682.142086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.142086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.004636 (E_RNA) where: Base-Base interactions energy: -455.146 where: short stacking energy: -207.146 Base-Backbone interact. energy: -0.240 local terms energy: -227.618463 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -60.522 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: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -686.631359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.631359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.430518 (E_RNA) where: Base-Base interactions energy: -467.622 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.190 local terms energy: -220.618753 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -53.061 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: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -654.850531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.850531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.423228 (E_RNA) where: Base-Base interactions energy: -453.692 where: short stacking energy: -179.745 Base-Backbone interact. energy: -0.938 local terms energy: -201.793615 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -48.220 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: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -607.952515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.952515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.430508 (E_RNA) where: Base-Base interactions energy: -401.447 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.607 local terms energy: -208.375718 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 2.478 (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: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -588.266141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.266141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.039142 (E_RNA) where: Base-Base interactions energy: -390.223 where: short stacking energy: -170.141 Base-Backbone interact. energy: -2.005 local terms energy: -197.811857 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -45.030 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: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -590.048187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.048187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.861688 (E_RNA) where: Base-Base interactions energy: -400.218 where: short stacking energy: -193.001 Base-Backbone interact. energy: 0.008 local terms energy: -192.651727 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -52.574 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: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -835.769600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.769600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.829634 (E_RNA) where: Base-Base interactions energy: -575.739 where: short stacking energy: -240.861 Base-Backbone interact. energy: -1.078 local terms energy: -262.012842 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -78.290 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -805.730326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.730326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.441391 (E_RNA) where: Base-Base interactions energy: -547.596 where: short stacking energy: -229.835 Base-Backbone interact. energy: 1.459 local terms energy: -260.304198 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -76.137 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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -784.626801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.626801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.846701 (E_RNA) where: Base-Base interactions energy: -546.708 where: short stacking energy: -225.643 Base-Backbone interact. energy: -1.458 local terms energy: -236.680665 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -70.798 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: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -710.046558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.046558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.738063 (E_RNA) where: Base-Base interactions energy: -459.952 where: short stacking energy: -207.350 Base-Backbone interact. energy: -0.387 local terms energy: -250.398719 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -70.719 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: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -673.203874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.203874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.943575 (E_RNA) where: Base-Base interactions energy: -454.274 where: short stacking energy: -189.122 Base-Backbone interact. energy: -3.258 local terms energy: -216.411065 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -56.943 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: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -638.708782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.708782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.804165 (E_RNA) where: Base-Base interactions energy: -428.985 where: short stacking energy: -187.664 Base-Backbone interact. energy: 2.750 local terms energy: -213.568595 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -54.367 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: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -663.959097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.959097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.411004 (E_RNA) where: Base-Base interactions energy: -433.625 where: short stacking energy: -178.990 Base-Backbone interact. energy: -1.214 local terms energy: -230.572247 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -60.445 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: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -602.003258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.003258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.546593 (E_RNA) where: Base-Base interactions energy: -389.035 where: short stacking energy: -165.115 Base-Backbone interact. energy: -1.145 local terms energy: -213.366986 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -54.949 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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -589.337060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.337060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.659889 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -170.914 Base-Backbone interact. energy: -1.068 local terms energy: -191.337105 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -579.900666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.900666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.027571 (E_RNA) where: Base-Base interactions energy: -384.518 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.346 local terms energy: -197.163028 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -50.008 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: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -824.792795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.792795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.007066 (E_RNA) where: Base-Base interactions energy: -566.352 where: short stacking energy: -224.862 Base-Backbone interact. energy: -0.848 local terms energy: -258.807263 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -80.705 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -802.822066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.822066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.893934 (E_RNA) where: Base-Base interactions energy: -556.057 where: short stacking energy: -247.064 Base-Backbone interact. energy: -0.961 local terms energy: -247.876384 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -74.332 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: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -801.926047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.926047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.782755 (E_RNA) where: Base-Base interactions energy: -541.460 where: short stacking energy: -241.276 Base-Backbone interact. energy: -0.623 local terms energy: -260.699435 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -78.154 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: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -700.808840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.808840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.302303 (E_RNA) where: Base-Base interactions energy: -471.674 where: short stacking energy: -205.792 Base-Backbone interact. energy: -0.709 local terms energy: -230.919616 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -57.418 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: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -673.612354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.612354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.354068 (E_RNA) where: Base-Base interactions energy: -443.676 where: short stacking energy: -209.614 Base-Backbone interact. energy: -0.723 local terms energy: -229.954913 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -64.762 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: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -682.767583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.767583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.871897 (E_RNA) where: Base-Base interactions energy: -459.634 where: short stacking energy: -198.078 Base-Backbone interact. energy: -0.786 local terms energy: -224.452375 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -56.344 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -669.861816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.861816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.950738 (E_RNA) where: Base-Base interactions energy: -450.222 where: short stacking energy: -197.233 Base-Backbone interact. energy: 2.502 local terms energy: -223.231404 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -56.577 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: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -627.987574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.987574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.315509 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -175.962 Base-Backbone interact. energy: 0.500 local terms energy: -209.324599 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -50.064 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: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -580.447710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.447710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.448015 (E_RNA) where: Base-Base interactions energy: -397.249 where: short stacking energy: -170.930 Base-Backbone interact. energy: -1.749 local terms energy: -182.449657 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -35.087 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: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -563.054333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.054333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.991785 (E_RNA) where: Base-Base interactions energy: -376.252 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.762 local terms energy: -186.977263 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -814.996747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.996747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.504477 (E_RNA) where: Base-Base interactions energy: -550.957 where: short stacking energy: -243.695 Base-Backbone interact. energy: -0.539 local terms energy: -264.007852 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -74.355 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -808.789102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.789102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.922556 (E_RNA) where: Base-Base interactions energy: -557.348 where: short stacking energy: -239.071 Base-Backbone interact. energy: -0.577 local terms energy: -251.998102 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -73.044 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -764.726651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.726651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.499181 (E_RNA) where: Base-Base interactions energy: -512.940 where: short stacking energy: -188.886 Base-Backbone interact. energy: -2.892 local terms energy: -249.667169 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -66.009 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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -693.552323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.552323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.208980 (E_RNA) where: Base-Base interactions energy: -455.476 where: short stacking energy: -205.714 Base-Backbone interact. energy: -0.583 local terms energy: -238.149536 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -66.401 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -668.377953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.377953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.327972 (E_RNA) where: Base-Base interactions energy: -438.597 where: short stacking energy: -192.968 Base-Backbone interact. energy: -0.020 local terms energy: -231.710992 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -55.605 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: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -669.970148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.970148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.951580 (E_RNA) where: Base-Base interactions energy: -445.080 where: short stacking energy: -199.009 Base-Backbone interact. energy: -0.059 local terms energy: -227.812608 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -648.959873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.959873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.517919 (E_RNA) where: Base-Base interactions energy: -447.922 where: short stacking energy: -188.011 Base-Backbone interact. energy: -0.846 local terms energy: -200.750790 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -56.162 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: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -609.210789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.210789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.177260 (E_RNA) where: Base-Base interactions energy: -422.609 where: short stacking energy: -184.870 Base-Backbone interact. energy: -0.790 local terms energy: -188.778009 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -44.808 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: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -584.436672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.436672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.796352 (E_RNA) where: Base-Base interactions energy: -394.231 where: short stacking energy: -173.397 Base-Backbone interact. energy: -1.218 local terms energy: -190.346596 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -54.581 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: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -556.048436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.048436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.067404 (E_RNA) where: Base-Base interactions energy: -391.773 where: short stacking energy: -168.223 Base-Backbone interact. energy: -1.089 local terms energy: -164.205292 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -42.023 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: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -817.554605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.554605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.213351 (E_RNA) where: Base-Base interactions energy: -548.113 where: short stacking energy: -246.169 Base-Backbone interact. energy: -1.835 local terms energy: -269.264837 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -80.188 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: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -809.914268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.914268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.137911 (E_RNA) where: Base-Base interactions energy: -551.311 where: short stacking energy: -240.689 Base-Backbone interact. energy: -1.307 local terms energy: -257.520571 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -79.649 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -764.479931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.479931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.891406 (E_RNA) where: Base-Base interactions energy: -519.994 where: short stacking energy: -214.994 Base-Backbone interact. energy: -0.543 local terms energy: -244.353873 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -68.481 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: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -684.067084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.067084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.490590 (E_RNA) where: Base-Base interactions energy: -456.599 where: short stacking energy: -199.187 Base-Backbone interact. energy: -0.825 local terms energy: -228.067093 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -56.074 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: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -689.607196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.607196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.490933 (E_RNA) where: Base-Base interactions energy: -464.821 where: short stacking energy: -213.712 Base-Backbone interact. energy: -0.890 local terms energy: -225.779151 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -57.803 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -666.928786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.928786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.707171 (E_RNA) where: Base-Base interactions energy: -452.356 where: short stacking energy: -188.330 Base-Backbone interact. energy: 1.134 local terms energy: -216.484783 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -58.117 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: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -636.926223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.926223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.066940 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.504 local terms energy: -220.319546 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -53.240 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: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -666.741092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.741092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.045814 (E_RNA) where: Base-Base interactions energy: -451.393 where: short stacking energy: -192.167 Base-Backbone interact. energy: 4.016 local terms energy: -219.668593 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -597.439784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.439784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804957 (E_RNA) where: Base-Base interactions energy: -393.171 where: short stacking energy: -172.721 Base-Backbone interact. energy: -1.153 local terms energy: -205.481062 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.135 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: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -587.640342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.640342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.787573 (E_RNA) where: Base-Base interactions energy: -385.633 where: short stacking energy: -170.168 Base-Backbone interact. energy: 1.924 local terms energy: -205.078586 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -45.959 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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -827.419466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.419466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.680526 (E_RNA) where: Base-Base interactions energy: -566.911 where: short stacking energy: -240.853 Base-Backbone interact. energy: -0.400 local terms energy: -261.370174 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -76.846 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -795.869932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.869932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.403904 (E_RNA) where: Base-Base interactions energy: -564.368 where: short stacking energy: -244.323 Base-Backbone interact. energy: -0.552 local terms energy: -231.484216 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -69.819 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -757.877894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.877894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.140462 (E_RNA) where: Base-Base interactions energy: -529.192 where: short stacking energy: -210.988 Base-Backbone interact. energy: -1.433 local terms energy: -227.515146 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -60.529 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -700.260813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.260813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.025267 (E_RNA) where: Base-Base interactions energy: -465.950 where: short stacking energy: -208.315 Base-Backbone interact. energy: -1.937 local terms energy: -235.138267 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -63.545 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: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -663.934053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.934053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.148768 (E_RNA) where: Base-Base interactions energy: -443.967 where: short stacking energy: -194.621 Base-Backbone interact. energy: -0.579 local terms energy: -220.602972 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -59.261 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: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -707.461909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.461909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.237618 (E_RNA) where: Base-Base interactions energy: -479.101 where: short stacking energy: -209.339 Base-Backbone interact. energy: 0.772 local terms energy: -230.908856 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -61.609 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: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -629.311240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.311240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.187700 (E_RNA) where: Base-Base interactions energy: -407.458 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.868 local terms energy: -223.862295 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -637.554520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.554520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.134185 (E_RNA) where: Base-Base interactions energy: -424.116 where: short stacking energy: -178.705 Base-Backbone interact. energy: -0.252 local terms energy: -213.766663 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -51.895 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: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -577.348954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.348954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690702 (E_RNA) where: Base-Base interactions energy: -374.313 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.678 local terms energy: -202.699859 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -42.309 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: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -579.428151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.428151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.809093 (E_RNA) where: Base-Base interactions energy: -383.324 where: short stacking energy: -166.077 Base-Backbone interact. energy: 2.140 local terms energy: -199.625225 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -817.372689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.372689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.503093 (E_RNA) where: Base-Base interactions energy: -559.159 where: short stacking energy: -243.760 Base-Backbone interact. energy: 0.617 local terms energy: -258.960991 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -74.996 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -797.134838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.134838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.755616 (E_RNA) where: Base-Base interactions energy: -547.535 where: short stacking energy: -231.726 Base-Backbone interact. energy: -0.785 local terms energy: -250.435733 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -66.549 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: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -773.401269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.401269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.701248 (E_RNA) where: Base-Base interactions energy: -544.786 where: short stacking energy: -224.847 Base-Backbone interact. energy: -0.609 local terms energy: -229.306257 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -63.403 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: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -690.051840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.051840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.164795 (E_RNA) where: Base-Base interactions energy: -468.279 where: short stacking energy: -217.845 Base-Backbone interact. energy: -0.177 local terms energy: -222.708351 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -67.692 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -700.150247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.150247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.857141 (E_RNA) where: Base-Base interactions energy: -472.122 where: short stacking energy: -196.536 Base-Backbone interact. energy: 1.080 local terms energy: -229.815031 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -58.708 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: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -648.915100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.915100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.887110 (E_RNA) where: Base-Base interactions energy: -449.319 where: short stacking energy: -195.862 Base-Backbone interact. energy: -0.260 local terms energy: -200.307851 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -59.095 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -642.861622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.861622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.460602 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -172.074 Base-Backbone interact. energy: -1.298 local terms energy: -213.770800 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -53.720 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: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -618.365940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.365940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.665527 (E_RNA) where: Base-Base interactions energy: -409.430 where: short stacking energy: -180.920 Base-Backbone interact. energy: -0.400 local terms energy: -209.835379 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -49.289 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: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -602.502157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.502157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.377701 (E_RNA) where: Base-Base interactions energy: -400.431 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.633 local terms energy: -203.313806 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -44.788 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: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -580.763479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.763479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298814 (E_RNA) where: Base-Base interactions energy: -405.329 where: short stacking energy: -184.673 Base-Backbone interact. energy: -0.276 local terms energy: -176.693970 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -51.533 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: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -818.942439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.942439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.252140 (E_RNA) where: Base-Base interactions energy: -562.079 where: short stacking energy: -237.171 Base-Backbone interact. energy: -1.196 local terms energy: -255.977163 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -72.397 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -790.800141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.800141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.011235 (E_RNA) where: Base-Base interactions energy: -536.964 where: short stacking energy: -219.690 Base-Backbone interact. energy: -0.890 local terms energy: -253.157645 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -70.584 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -768.754843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.754843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.831677 (E_RNA) where: Base-Base interactions energy: -530.810 where: short stacking energy: -220.929 Base-Backbone interact. energy: -0.919 local terms energy: -238.101722 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -65.102 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -729.548010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.548010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.025784 (E_RNA) where: Base-Base interactions energy: -493.380 where: short stacking energy: -202.497 Base-Backbone interact. energy: -0.600 local terms energy: -237.045757 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -60.489 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: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -662.731040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.731040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.364292 (E_RNA) where: Base-Base interactions energy: -425.748 where: short stacking energy: -190.531 Base-Backbone interact. energy: -1.971 local terms energy: -235.646258 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -57.061 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: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -651.893428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.893428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.371121 (E_RNA) where: Base-Base interactions energy: -441.504 where: short stacking energy: -179.260 Base-Backbone interact. energy: 2.021 local terms energy: -213.887440 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -55.108 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: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -638.572221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.572221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.203307 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -201.863 Base-Backbone interact. energy: 0.351 local terms energy: -208.638716 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -56.731 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -621.823865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.823865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.968088 (E_RNA) where: Base-Base interactions energy: -417.723 where: short stacking energy: -189.663 Base-Backbone interact. energy: -0.095 local terms energy: -205.150159 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -621.861128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.861128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.734732 (E_RNA) where: Base-Base interactions energy: -414.369 where: short stacking energy: -181.981 Base-Backbone interact. energy: -0.434 local terms energy: -208.931821 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -58.013 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: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -578.329079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.329079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121121 (E_RNA) where: Base-Base interactions energy: -383.060 where: short stacking energy: -160.224 Base-Backbone interact. energy: 0.606 local terms energy: -196.667321 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -39.064 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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -811.205706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.205706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.979401 (E_RNA) where: Base-Base interactions energy: -556.472 where: short stacking energy: -236.278 Base-Backbone interact. energy: -0.328 local terms energy: -255.179236 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -68.465 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: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -792.961889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.961889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.069524 (E_RNA) where: Base-Base interactions energy: -549.033 where: short stacking energy: -230.606 Base-Backbone interact. energy: -0.818 local terms energy: -244.218602 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -75.558 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: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -766.223705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.223705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.795600 (E_RNA) where: Base-Base interactions energy: -505.490 where: short stacking energy: -223.110 Base-Backbone interact. energy: -1.494 local terms energy: -259.810730 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -73.259 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: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -729.048876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.048876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.803274 (E_RNA) where: Base-Base interactions energy: -494.746 where: short stacking energy: -215.461 Base-Backbone interact. energy: 3.765 local terms energy: -238.823040 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -67.910 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -675.434841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.434841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.578190 (E_RNA) where: Base-Base interactions energy: -465.163 where: short stacking energy: -193.826 Base-Backbone interact. energy: 0.838 local terms energy: -213.253604 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -54.195 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: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -651.060056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.060056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.655775 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -184.815 Base-Backbone interact. energy: -2.340 local terms energy: -223.855792 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -56.604 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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -620.423013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.423013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.142966 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -174.593 Base-Backbone interact. energy: -0.466 local terms energy: -191.259068 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -46.671 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -593.464881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.464881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.377160 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -176.555 Base-Backbone interact. energy: -0.126 local terms energy: -191.385999 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -588.980579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.980579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.256952 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.375 local terms energy: -190.999167 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -42.932 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: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -594.561206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.561206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.863506 (E_RNA) where: Base-Base interactions energy: -394.488 where: short stacking energy: -167.229 Base-Backbone interact. energy: 2.061 local terms energy: -202.435776 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -817.726984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.726984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.505700 (E_RNA) where: Base-Base interactions energy: -565.325 where: short stacking energy: -229.393 Base-Backbone interact. energy: -2.175 local terms energy: -251.005876 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -72.668 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: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -796.058550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.058550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.897094 (E_RNA) where: Base-Base interactions energy: -536.830 where: short stacking energy: -222.582 Base-Backbone interact. energy: -0.982 local terms energy: -259.084865 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -68.787 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: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -776.503656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.503656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.373891 (E_RNA) where: Base-Base interactions energy: -535.918 where: short stacking energy: -230.952 Base-Backbone interact. energy: -1.042 local terms energy: -240.414566 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -67.558 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -753.266275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.266275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.925294 (E_RNA) where: Base-Base interactions energy: -513.636 where: short stacking energy: -212.178 Base-Backbone interact. energy: -0.026 local terms energy: -241.263142 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -60.189 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -664.454846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.454846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.021992 (E_RNA) where: Base-Base interactions energy: -448.706 where: short stacking energy: -183.858 Base-Backbone interact. energy: 0.325 local terms energy: -217.641502 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -61.056 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -649.419552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.419552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.769792 (E_RNA) where: Base-Base interactions energy: -435.801 where: short stacking energy: -188.752 Base-Backbone interact. energy: -1.080 local terms energy: -212.888621 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -618.884181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.884181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.088707 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -183.172 Base-Backbone interact. energy: 2.255 local terms energy: -201.595630 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -55.430 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -591.412897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.412897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.827756 (E_RNA) where: Base-Base interactions energy: -403.557 where: short stacking energy: -158.974 Base-Backbone interact. energy: -1.078 local terms energy: -187.193034 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -45.303 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: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -597.330834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.330834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.958698 (E_RNA) where: Base-Base interactions energy: -409.495 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.283 local terms energy: -188.180322 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -52.733 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -585.090769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.090769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.620145 (E_RNA) where: Base-Base interactions energy: -402.670 where: short stacking energy: -175.426 Base-Backbone interact. energy: 1.700 local terms energy: -184.650554 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -48.912 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: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -830.791324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.791324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.182532 (E_RNA) where: Base-Base interactions energy: -572.013 where: short stacking energy: -233.957 Base-Backbone interact. energy: -0.822 local terms energy: -258.347182 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -802.894589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.894589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.456867 (E_RNA) where: Base-Base interactions energy: -538.411 where: short stacking energy: -232.973 Base-Backbone interact. energy: 4.126 local terms energy: -269.172273 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -77.372 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -781.810964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.810964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.000418 (E_RNA) where: Base-Base interactions energy: -551.846 where: short stacking energy: -219.252 Base-Backbone interact. energy: -0.447 local terms energy: -229.707125 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -723.337520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.337520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.407433 (E_RNA) where: Base-Base interactions energy: -494.747 where: short stacking energy: -205.049 Base-Backbone interact. energy: -1.431 local terms energy: -229.229425 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -60.551 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -698.041274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.041274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.369414 (E_RNA) where: Base-Base interactions energy: -499.896 where: short stacking energy: -199.608 Base-Backbone interact. energy: -1.152 local terms energy: -197.322005 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -59.246 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: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -643.788699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.788699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.783821 (E_RNA) where: Base-Base interactions energy: -436.916 where: short stacking energy: -190.834 Base-Backbone interact. energy: -0.160 local terms energy: -207.707729 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -627.263881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.263881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.870584 (E_RNA) where: Base-Base interactions energy: -403.107 where: short stacking energy: -181.705 Base-Backbone interact. energy: -0.200 local terms energy: -224.564467 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -590.127959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.127959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.035039 (E_RNA) where: Base-Base interactions energy: -395.398 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.214 local terms energy: -196.423659 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -50.672 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: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -605.319113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.319113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.095078 (E_RNA) where: Base-Base interactions energy: -411.331 where: short stacking energy: -190.873 Base-Backbone interact. energy: -1.084 local terms energy: -193.679647 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -53.552 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -583.504069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.504069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.143672 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -159.360 Base-Backbone interact. energy: 1.772 local terms energy: -189.164760 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -44.875 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: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -814.396048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.396048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.547167 (E_RNA) where: Base-Base interactions energy: -562.521 where: short stacking energy: -226.091 Base-Backbone interact. energy: -0.706 local terms energy: -252.320626 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -74.452 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -786.763481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.763481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.164693 (E_RNA) where: Base-Base interactions energy: -547.381 where: short stacking energy: -229.042 Base-Backbone interact. energy: -0.801 local terms energy: -239.982874 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -70.770 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: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -777.275745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.275745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.941684 (E_RNA) where: Base-Base interactions energy: -547.862 where: short stacking energy: -221.408 Base-Backbone interact. energy: -0.773 local terms energy: -229.306924 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -69.854 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -713.274171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.274171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.841169 (E_RNA) where: Base-Base interactions energy: -489.572 where: short stacking energy: -215.159 Base-Backbone interact. energy: -1.566 local terms energy: -222.703764 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -63.938 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: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -681.342234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.342234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.660502 (E_RNA) where: Base-Base interactions energy: -442.799 where: short stacking energy: -175.604 Base-Backbone interact. energy: -0.058 local terms energy: -238.803297 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -62.952 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -644.785535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.785535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.706248 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -189.233 Base-Backbone interact. energy: 0.148 local terms energy: -220.783362 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -56.994 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -628.528484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.528484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.943665 (E_RNA) where: Base-Base interactions energy: -432.815 where: short stacking energy: -181.650 Base-Backbone interact. energy: -0.466 local terms energy: -195.662548 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -45.937 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: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -599.068151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.068151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.340277 (E_RNA) where: Base-Base interactions energy: -406.636 where: short stacking energy: -183.855 Base-Backbone interact. energy: 3.898 local terms energy: -199.602769 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -53.949 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -607.517798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.517798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.279795 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -186.685 Base-Backbone interact. energy: -0.311 local terms energy: -188.988965 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -51.251 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: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -573.826942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.826942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.795431 (E_RNA) where: Base-Base interactions energy: -366.179 where: short stacking energy: -167.907 Base-Backbone interact. energy: 0.475 local terms energy: -212.091657 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -809.103440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.103440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.793992 (E_RNA) where: Base-Base interactions energy: -550.823 where: short stacking energy: -234.839 Base-Backbone interact. energy: -0.668 local terms energy: -259.303623 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -73.362 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: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -791.708854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.708854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.066584 (E_RNA) where: Base-Base interactions energy: -535.170 where: short stacking energy: -224.268 Base-Backbone interact. energy: -0.414 local terms energy: -257.483401 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -72.961 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -771.560413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.560413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.111270 (E_RNA) where: Base-Base interactions energy: -521.942 where: short stacking energy: -210.289 Base-Backbone interact. energy: -0.735 local terms energy: -251.434327 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -66.057 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: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -742.551762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.551762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.747036 (E_RNA) where: Base-Base interactions energy: -512.902 where: short stacking energy: -221.506 Base-Backbone interact. energy: -1.744 local terms energy: -229.100695 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -66.261 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -669.782932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.782932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.447715 (E_RNA) where: Base-Base interactions energy: -447.644 where: short stacking energy: -187.506 Base-Backbone interact. energy: -1.271 local terms energy: -221.531990 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -60.839 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: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -649.755971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.755971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.126502 (E_RNA) where: Base-Base interactions energy: -420.224 where: short stacking energy: -177.977 Base-Backbone interact. energy: -2.037 local terms energy: -227.865923 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -58.036 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: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -657.712259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.712259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.632637 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -186.100 Base-Backbone interact. energy: 0.697 local terms energy: -217.657204 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -54.237 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -612.324949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.324949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.369453 (E_RNA) where: Base-Base interactions energy: -396.775 where: short stacking energy: -176.608 Base-Backbone interact. energy: -1.556 local terms energy: -215.038889 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -49.631 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: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -593.208178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.208178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.975360 (E_RNA) where: Base-Base interactions energy: -395.235 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.439 local terms energy: -198.301406 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -588.309900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.309900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.984320 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.420 local terms energy: -179.961932 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -39.624 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: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -818.780025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.780025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.143756 (E_RNA) where: Base-Base interactions energy: -565.193 where: short stacking energy: -233.531 Base-Backbone interact. energy: -0.225 local terms energy: -253.725640 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -75.198 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: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -812.145469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.145469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.295323 (E_RNA) where: Base-Base interactions energy: -557.714 where: short stacking energy: -235.085 Base-Backbone interact. energy: -0.792 local terms energy: -254.789219 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -72.160 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: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -799.673846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.673846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.801231 (E_RNA) where: Base-Base interactions energy: -551.148 where: short stacking energy: -239.439 Base-Backbone interact. energy: 0.061 local terms energy: -249.714147 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -78.439 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: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -739.211867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.211867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.419568 (E_RNA) where: Base-Base interactions energy: -497.502 where: short stacking energy: -212.688 Base-Backbone interact. energy: -0.098 local terms energy: -241.820109 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -68.405 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -685.647996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.647996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.472736 (E_RNA) where: Base-Base interactions energy: -465.167 where: short stacking energy: -196.363 Base-Backbone interact. energy: -0.469 local terms energy: -222.836547 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -60.297 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: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -639.049724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.049724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.628563 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -182.650 Base-Backbone interact. energy: -0.463 local terms energy: -202.480152 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -625.350332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.350332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.651611 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -184.804 Base-Backbone interact. energy: 1.776 local terms energy: -212.673463 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -60.615 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: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -617.029004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.029004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.443100 (E_RNA) where: Base-Base interactions energy: -413.386 where: short stacking energy: -188.233 Base-Backbone interact. energy: -0.358 local terms energy: -204.698685 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -48.141 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: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -611.423741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.423741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.251965 (E_RNA) where: Base-Base interactions energy: -405.799 where: short stacking energy: -179.147 Base-Backbone interact. energy: -1.079 local terms energy: -205.374666 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -586.415238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.415238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.248259 (E_RNA) where: Base-Base interactions energy: -394.297 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.552 local terms energy: -193.398721 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -819.341037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.341037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.681033 (E_RNA) where: Base-Base interactions energy: -562.417 where: short stacking energy: -244.188 Base-Backbone interact. energy: -2.017 local terms energy: -255.247228 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -74.727 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -791.593731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.593731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.502982 (E_RNA) where: Base-Base interactions energy: -544.861 where: short stacking energy: -218.243 Base-Backbone interact. energy: -0.855 local terms energy: -246.786887 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -71.488 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -776.841759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.841759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.735560 (E_RNA) where: Base-Base interactions energy: -532.231 where: short stacking energy: -234.500 Base-Backbone interact. energy: -1.785 local terms energy: -243.719476 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -743.175232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.175232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.644306 (E_RNA) where: Base-Base interactions energy: -511.929 where: short stacking energy: -224.765 Base-Backbone interact. energy: 0.043 local terms energy: -231.758955 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -72.845 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -677.613949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.613949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.470209 (E_RNA) where: Base-Base interactions energy: -448.498 where: short stacking energy: -201.792 Base-Backbone interact. energy: 0.753 local terms energy: -231.724802 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -57.681 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: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -652.589976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.589976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.736117 (E_RNA) where: Base-Base interactions energy: -427.065 where: short stacking energy: -190.157 Base-Backbone interact. energy: -1.491 local terms energy: -225.180367 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -59.549 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -625.089792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.089792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.940320 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -180.277 Base-Backbone interact. energy: 0.239 local terms energy: -218.397473 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -57.873 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: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -626.262193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.262193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.673370 (E_RNA) where: Base-Base interactions energy: -412.178 where: short stacking energy: -182.142 Base-Backbone interact. energy: -1.212 local terms energy: -213.283595 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -52.737 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -645.082664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.082664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.912800 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -177.407 Base-Backbone interact. energy: -0.064 local terms energy: -224.544276 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -62.669 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -585.315491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.315491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.308196 (E_RNA) where: Base-Base interactions energy: -397.964 where: short stacking energy: -178.137 Base-Backbone interact. energy: -0.153 local terms energy: -188.191487 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -821.928322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.928322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.687362 (E_RNA) where: Base-Base interactions energy: -561.469 where: short stacking energy: -231.935 Base-Backbone interact. energy: -0.174 local terms energy: -261.044864 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -76.749 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -797.414854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.414854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.355708 (E_RNA) where: Base-Base interactions energy: -550.596 where: short stacking energy: -244.445 Base-Backbone interact. energy: 0.275 local terms energy: -249.034196 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -79.013 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: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -766.221143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.221143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.115639 (E_RNA) where: Base-Base interactions energy: -547.404 where: short stacking energy: -225.380 Base-Backbone interact. energy: -0.666 local terms energy: -221.045860 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -65.727 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: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -729.826456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.826456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.329775 (E_RNA) where: Base-Base interactions energy: -496.990 where: short stacking energy: -210.127 Base-Backbone interact. energy: -2.211 local terms energy: -231.128619 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -668.760163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.760163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.445554 (E_RNA) where: Base-Base interactions energy: -442.204 where: short stacking energy: -206.787 Base-Backbone interact. energy: -0.171 local terms energy: -227.070778 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -660.636400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.636400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.254928 (E_RNA) where: Base-Base interactions energy: -448.250 where: short stacking energy: -192.778 Base-Backbone interact. energy: -0.404 local terms energy: -213.601848 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -54.106 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: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -634.078896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.078896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.685551 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -188.758 Base-Backbone interact. energy: -0.451 local terms energy: -214.129730 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -53.646 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -618.159959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.159959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.742790 (E_RNA) where: Base-Base interactions energy: -413.002 where: short stacking energy: -179.146 Base-Backbone interact. energy: -0.288 local terms energy: -205.452328 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -52.686 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: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -632.895851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.895851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.033697 (E_RNA) where: Base-Base interactions energy: -419.286 where: short stacking energy: -192.649 Base-Backbone interact. energy: -0.118 local terms energy: -214.628996 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -60.349 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -576.120481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.120481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.206685 (E_RNA) where: Base-Base interactions energy: -382.182 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.579 local terms energy: -194.444941 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -43.930 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: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -828.398953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.398953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.688092 (E_RNA) where: Base-Base interactions energy: -573.132 where: short stacking energy: -245.868 Base-Backbone interact. energy: -0.331 local terms energy: -257.224932 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -74.152 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -799.468022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.468022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.532677 (E_RNA) where: Base-Base interactions energy: -550.696 where: short stacking energy: -231.408 Base-Backbone interact. energy: -0.721 local terms energy: -249.115710 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -73.985 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: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -787.999727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.999727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.672609 (E_RNA) where: Base-Base interactions energy: -549.507 where: short stacking energy: -214.831 Base-Backbone interact. energy: -2.037 local terms energy: -237.128641 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -64.065 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -728.014195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.014195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.748513 (E_RNA) where: Base-Base interactions energy: -508.158 where: short stacking energy: -202.213 Base-Backbone interact. energy: -0.413 local terms energy: -221.177221 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -61.223 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: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -647.258508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.258508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.743069 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -192.917 Base-Backbone interact. energy: -0.209 local terms energy: -216.735834 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -57.786 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: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -652.125953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.125953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.928124 (E_RNA) where: Base-Base interactions energy: -431.009 where: short stacking energy: -183.930 Base-Backbone interact. energy: -0.297 local terms energy: -221.622446 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -50.244 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: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -655.753281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.753281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.218056 (E_RNA) where: Base-Base interactions energy: -447.997 where: short stacking energy: -188.372 Base-Backbone interact. energy: -0.826 local terms energy: -208.395347 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -57.609 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: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -604.114093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.114093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.281844 (E_RNA) where: Base-Base interactions energy: -405.653 where: short stacking energy: -172.193 Base-Backbone interact. energy: -1.017 local terms energy: -198.611795 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -49.371 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: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -599.889873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.889873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.289167 (E_RNA) where: Base-Base interactions energy: -394.525 where: short stacking energy: -169.784 Base-Backbone interact. energy: 4.734 local terms energy: -210.497786 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -612.712252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.712252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.702812 (E_RNA) where: Base-Base interactions energy: -405.806 where: short stacking energy: -170.762 Base-Backbone interact. energy: -1.372 local terms energy: -206.524690 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -47.705 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: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -823.583610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.583610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.928824 (E_RNA) where: Base-Base interactions energy: -561.928 where: short stacking energy: -239.159 Base-Backbone interact. energy: -1.502 local terms energy: -261.498686 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -72.776 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: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -805.597013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.597013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.252007 (E_RNA) where: Base-Base interactions energy: -549.335 where: short stacking energy: -232.270 Base-Backbone interact. energy: -0.668 local terms energy: -256.249709 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -65.741 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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -785.913953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.913953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.835352 (E_RNA) where: Base-Base interactions energy: -521.073 where: short stacking energy: -231.773 Base-Backbone interact. energy: -1.544 local terms energy: -264.218164 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -74.319 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: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -744.593919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.593919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.800795 (E_RNA) where: Base-Base interactions energy: -511.850 where: short stacking energy: -206.471 Base-Backbone interact. energy: 2.437 local terms energy: -236.388612 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -62.153 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: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -701.740911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.740911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.815803 (E_RNA) where: Base-Base interactions energy: -473.405 where: short stacking energy: -200.582 Base-Backbone interact. energy: -0.517 local terms energy: -229.893708 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -67.036 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -650.421715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.421715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.304192 (E_RNA) where: Base-Base interactions energy: -428.995 where: short stacking energy: -179.175 Base-Backbone interact. energy: -0.158 local terms energy: -222.151007 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -51.223 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: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -638.077477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.077477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.543332 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -186.278 Base-Backbone interact. energy: -0.192 local terms energy: -210.407519 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -54.704 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: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -610.904849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.904849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.644578 (E_RNA) where: Base-Base interactions energy: -406.841 where: short stacking energy: -176.484 Base-Backbone interact. energy: -2.053 local terms energy: -203.749907 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -599.649119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.649119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.272137 (E_RNA) where: Base-Base interactions energy: -412.212 where: short stacking energy: -185.265 Base-Backbone interact. energy: -1.428 local terms energy: -188.631601 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -609.052053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.052053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.028083 (E_RNA) where: Base-Base interactions energy: -407.756 where: short stacking energy: -171.044 Base-Backbone interact. energy: 0.910 local terms energy: -203.181902 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -54.629 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: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -821.013101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.013101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.187916 (E_RNA) where: Base-Base interactions energy: -558.908 where: short stacking energy: -241.524 Base-Backbone interact. energy: -0.497 local terms energy: -263.783399 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -75.399 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: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -816.771609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.771609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.315405 (E_RNA) where: Base-Base interactions energy: -572.206 where: short stacking energy: -235.826 Base-Backbone interact. energy: -0.425 local terms energy: -245.683931 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -70.897 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -773.765908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.765908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.602423 (E_RNA) where: Base-Base interactions energy: -526.708 where: short stacking energy: -229.763 Base-Backbone interact. energy: 0.114 local terms energy: -248.007797 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -71.388 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -731.166971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.166971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.887265 (E_RNA) where: Base-Base interactions energy: -485.318 where: short stacking energy: -214.705 Base-Backbone interact. energy: -1.127 local terms energy: -245.441840 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -66.188 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -729.853432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.853432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.590985 (E_RNA) where: Base-Base interactions energy: -495.939 where: short stacking energy: -210.465 Base-Backbone interact. energy: -1.450 local terms energy: -233.201653 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -66.840 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: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -667.267926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.267926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.217235 (E_RNA) where: Base-Base interactions energy: -459.975 where: short stacking energy: -209.188 Base-Backbone interact. energy: -0.092 local terms energy: -208.149752 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -65.753 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: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -655.055632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.055632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.597890 (E_RNA) where: Base-Base interactions energy: -449.756 where: short stacking energy: -183.131 Base-Backbone interact. energy: 0.619 local terms energy: -206.461228 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -48.625 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: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -619.444296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.444296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.583891 (E_RNA) where: Base-Base interactions energy: -426.839 where: short stacking energy: -184.785 Base-Backbone interact. energy: -1.076 local terms energy: -192.669330 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -56.889 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: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -590.864548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.864548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.582403 (E_RNA) where: Base-Base interactions energy: -398.405 where: short stacking energy: -165.453 Base-Backbone interact. energy: 0.781 local terms energy: -193.958803 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -45.163 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: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -572.649155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.649155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.714453 (E_RNA) where: Base-Base interactions energy: -382.376 where: short stacking energy: -159.489 Base-Backbone interact. energy: 1.573 local terms energy: -192.911588 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -47.980 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: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -810.846192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.846192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.566572 (E_RNA) where: Base-Base interactions energy: -564.273 where: short stacking energy: -230.573 Base-Backbone interact. energy: 0.064 local terms energy: -249.357754 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -65.729 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -788.509709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.509709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.350715 (E_RNA) where: Base-Base interactions energy: -532.977 where: short stacking energy: -248.185 Base-Backbone interact. energy: -0.129 local terms energy: -256.244912 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -71.874 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -788.320474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.320474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.602929 (E_RNA) where: Base-Base interactions energy: -546.364 where: short stacking energy: -222.285 Base-Backbone interact. energy: -0.369 local terms energy: -243.870038 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -64.799 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: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -720.204537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.204537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.468463 (E_RNA) where: Base-Base interactions energy: -480.301 where: short stacking energy: -204.198 Base-Backbone interact. energy: -0.457 local terms energy: -239.710167 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -64.654 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -719.914743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.914743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.777226 (E_RNA) where: Base-Base interactions energy: -486.947 where: short stacking energy: -199.643 Base-Backbone interact. energy: 0.698 local terms energy: -234.528721 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -64.705 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -640.363278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.363278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.010474 (E_RNA) where: Base-Base interactions energy: -435.771 where: short stacking energy: -183.745 Base-Backbone interact. energy: 0.099 local terms energy: -205.338595 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -51.550 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: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -628.236499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.236499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.124124 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.369 local terms energy: -209.315912 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -612.619419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.619419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.998509 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -167.363 Base-Backbone interact. energy: -1.540 local terms energy: -199.782296 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -613.983428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.983428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.646255 (E_RNA) where: Base-Base interactions energy: -408.895 where: short stacking energy: -180.473 Base-Backbone interact. energy: -0.747 local terms energy: -205.004492 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -50.322 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: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -577.565622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.565622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.961522 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -168.866 Base-Backbone interact. energy: 0.731 local terms energy: -162.084901 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -821.052739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.052739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.651143 (E_RNA) where: Base-Base interactions energy: -562.931 where: short stacking energy: -241.712 Base-Backbone interact. energy: -1.812 local terms energy: -257.908136 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -73.917 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: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -801.278446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.278446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.124956 (E_RNA) where: Base-Base interactions energy: -552.820 where: short stacking energy: -233.770 Base-Backbone interact. energy: -0.828 local terms energy: -248.477203 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -64.120 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: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -778.313535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.313535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.490743 (E_RNA) where: Base-Base interactions energy: -543.469 where: short stacking energy: -228.081 Base-Backbone interact. energy: -0.275 local terms energy: -235.747219 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -65.075 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: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -740.235936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.235936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.710304 (E_RNA) where: Base-Base interactions energy: -501.606 where: short stacking energy: -193.505 Base-Backbone interact. energy: -0.789 local terms energy: -238.315429 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -61.974 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -750.961399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.961399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.452194 (E_RNA) where: Base-Base interactions energy: -515.413 where: short stacking energy: -216.551 Base-Backbone interact. energy: 0.023 local terms energy: -236.062928 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -71.171 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: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -658.645253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.645253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.099793 (E_RNA) where: Base-Base interactions energy: -435.222 where: short stacking energy: -204.021 Base-Backbone interact. energy: -0.781 local terms energy: -225.097357 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -629.733869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.733869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.883453 (E_RNA) where: Base-Base interactions energy: -419.678 where: short stacking energy: -183.154 Base-Backbone interact. energy: 0.131 local terms energy: -212.336502 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -50.011 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: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -610.303611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.303611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.712947 (E_RNA) where: Base-Base interactions energy: -414.180 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.223 local terms energy: -197.309781 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -45.303 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: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -615.887636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.887636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.777436 (E_RNA) where: Base-Base interactions energy: -409.289 where: short stacking energy: -178.788 Base-Backbone interact. energy: -0.443 local terms energy: -208.045598 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -59.353 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: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -593.067697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.067697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.450954 (E_RNA) where: Base-Base interactions energy: -393.112 where: short stacking energy: -174.786 Base-Backbone interact. energy: 1.444 local terms energy: -202.783000 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -50.783 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: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -818.834235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.834235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.050576 (E_RNA) where: Base-Base interactions energy: -576.264 where: short stacking energy: -227.376 Base-Backbone interact. energy: -1.416 local terms energy: -243.370818 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -64.303 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: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -788.923599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.923599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.187708 (E_RNA) where: Base-Base interactions energy: -544.676 where: short stacking energy: -221.568 Base-Backbone interact. energy: -0.598 local terms energy: -244.913208 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -64.202 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: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -758.044546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.044546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.229037 (E_RNA) where: Base-Base interactions energy: -513.179 where: short stacking energy: -230.229 Base-Backbone interact. energy: 2.303 local terms energy: -247.353243 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -68.852 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: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -778.611072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.611072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.141247 (E_RNA) where: Base-Base interactions energy: -534.760 where: short stacking energy: -225.840 Base-Backbone interact. energy: -0.459 local terms energy: -244.921694 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -70.723 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: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -711.985334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.985334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.255666 (E_RNA) where: Base-Base interactions energy: -486.471 where: short stacking energy: -198.122 Base-Backbone interact. energy: -0.611 local terms energy: -227.173910 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -58.787 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -664.451729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.451729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.393526 (E_RNA) where: Base-Base interactions energy: -436.595 where: short stacking energy: -198.704 Base-Backbone interact. energy: -0.632 local terms energy: -228.166360 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -63.990 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: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -625.671891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.671891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.871682 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -173.138 Base-Backbone interact. energy: 0.432 local terms energy: -209.213392 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -615.659698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.659698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.420592 (E_RNA) where: Base-Base interactions energy: -420.528 where: short stacking energy: -199.724 Base-Backbone interact. energy: -0.444 local terms energy: -196.448253 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -60.825 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: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -569.665845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.665845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360485 (E_RNA) where: Base-Base interactions energy: -395.264 where: short stacking energy: -163.190 Base-Backbone interact. energy: 0.091 local terms energy: -175.188146 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -567.199341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.199341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.503639 (E_RNA) where: Base-Base interactions energy: -370.025 where: short stacking energy: -156.879 Base-Backbone interact. energy: 0.036 local terms energy: -200.514720 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -48.044 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: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -810.095246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.095246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.666896 (E_RNA) where: Base-Base interactions energy: -562.353 where: short stacking energy: -233.744 Base-Backbone interact. energy: -1.143 local terms energy: -247.170779 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -66.510 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: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -789.260005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.260005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.069852 (E_RNA) where: Base-Base interactions energy: -534.041 where: short stacking energy: -224.883 Base-Backbone interact. energy: -1.909 local terms energy: -255.119839 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -67.356 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -796.419800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.419800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.735106 (E_RNA) where: Base-Base interactions energy: -540.561 where: short stacking energy: -225.617 Base-Backbone interact. energy: -0.920 local terms energy: -255.254141 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -76.943 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: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -760.733529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.733529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.556643 (E_RNA) where: Base-Base interactions energy: -514.242 where: short stacking energy: -215.659 Base-Backbone interact. energy: -0.217 local terms energy: -248.097769 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -66.730 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: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -665.486797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.486797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.569437 (E_RNA) where: Base-Base interactions energy: -441.249 where: short stacking energy: -206.133 Base-Backbone interact. energy: 0.056 local terms energy: -225.375797 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -62.798 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: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -699.960772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.960772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.337463 (E_RNA) where: Base-Base interactions energy: -483.275 where: short stacking energy: -201.060 Base-Backbone interact. energy: 0.081 local terms energy: -219.143868 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -56.509 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: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -613.017410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.017410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.527772 (E_RNA) where: Base-Base interactions energy: -422.582 where: short stacking energy: -179.537 Base-Backbone interact. energy: 0.713 local terms energy: -193.658183 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -47.780 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: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -629.458658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.458658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.786584 (E_RNA) where: Base-Base interactions energy: -407.234 where: short stacking energy: -179.184 Base-Backbone interact. energy: 0.632 local terms energy: -224.184973 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -49.861 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: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -588.002975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.002975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.642624 (E_RNA) where: Base-Base interactions energy: -406.825 where: short stacking energy: -179.925 Base-Backbone interact. energy: 0.614 local terms energy: -182.432011 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -41.258 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: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -574.152542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.152542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.899549 (E_RNA) where: Base-Base interactions energy: -388.229 where: short stacking energy: -161.907 Base-Backbone interact. energy: -1.177 local terms energy: -185.493197 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -46.405 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: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -823.131873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.131873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.514276 (E_RNA) where: Base-Base interactions energy: -569.667 where: short stacking energy: -242.799 Base-Backbone interact. energy: -1.227 local terms energy: -254.619859 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -72.289 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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -815.448743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.448743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.874231 (E_RNA) where: Base-Base interactions energy: -554.482 where: short stacking energy: -234.332 Base-Backbone interact. energy: -2.163 local terms energy: -259.228673 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -71.871 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -779.522094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.522094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.598343 (E_RNA) where: Base-Base interactions energy: -544.823 where: short stacking energy: -224.062 Base-Backbone interact. energy: -2.217 local terms energy: -233.559089 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -64.742 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: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -781.593997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.593997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.738211 (E_RNA) where: Base-Base interactions energy: -515.050 where: short stacking energy: -229.367 Base-Backbone interact. energy: -0.178 local terms energy: -269.509823 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -75.221 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -669.718931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.718931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.152374 (E_RNA) where: Base-Base interactions energy: -454.114 where: short stacking energy: -201.543 Base-Backbone interact. energy: -0.626 local terms energy: -216.412844 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -51.276 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: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -674.468774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.468774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.895451 (E_RNA) where: Base-Base interactions energy: -446.752 where: short stacking energy: -187.557 Base-Backbone interact. energy: -1.496 local terms energy: -227.647415 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -626.631144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.631144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.908663 (E_RNA) where: Base-Base interactions energy: -421.849 where: short stacking energy: -184.534 Base-Backbone interact. energy: 0.451 local terms energy: -206.510916 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -46.360 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: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -623.528178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.528178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.011584 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -172.342 Base-Backbone interact. energy: -0.860 local terms energy: -205.447825 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -48.735 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: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -608.268980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.268980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.011709 (E_RNA) where: Base-Base interactions energy: -410.431 where: short stacking energy: -191.845 Base-Backbone interact. energy: 1.138 local terms energy: -199.718716 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -58.458 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: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -572.903615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.903615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.438938 (E_RNA) where: Base-Base interactions energy: -382.070 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.251 local terms energy: -192.118049 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -40.508 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: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -818.422305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.422305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.332218 (E_RNA) where: Base-Base interactions energy: -558.676 where: short stacking energy: -226.410 Base-Backbone interact. energy: 1.560 local terms energy: -262.215730 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -71.519 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: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -786.055036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.055036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.989284 (E_RNA) where: Base-Base interactions energy: -535.157 where: short stacking energy: -227.527 Base-Backbone interact. energy: -0.502 local terms energy: -251.330703 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -65.253 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -791.168188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.168188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.660395 (E_RNA) where: Base-Base interactions energy: -544.905 where: short stacking energy: -223.095 Base-Backbone interact. energy: -0.281 local terms energy: -247.474331 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -68.430 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -755.497817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.497817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.597246 (E_RNA) where: Base-Base interactions energy: -516.259 where: short stacking energy: -206.811 Base-Backbone interact. energy: -1.515 local terms energy: -238.823670 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -66.800 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: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -682.618181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.618181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.354576 (E_RNA) where: Base-Base interactions energy: -452.496 where: short stacking energy: -209.540 Base-Backbone interact. energy: 1.366 local terms energy: -232.224648 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -61.166 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: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -657.386575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.386575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.437774 (E_RNA) where: Base-Base interactions energy: -447.264 where: short stacking energy: -185.107 Base-Backbone interact. energy: -1.062 local terms energy: -211.112116 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -57.109 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: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -626.768867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.768867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.147065 (E_RNA) where: Base-Base interactions energy: -420.593 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.095 local terms energy: -206.459051 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -616.835590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.835590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.906110 (E_RNA) where: Base-Base interactions energy: -421.473 where: short stacking energy: -185.076 Base-Backbone interact. energy: 1.322 local terms energy: -197.755252 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -48.638 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: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -601.339981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.339981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.584793 (E_RNA) where: Base-Base interactions energy: -399.591 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.639 local terms energy: -202.354715 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -53.801 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: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -580.831634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.831634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.061492 (E_RNA) where: Base-Base interactions energy: -395.987 where: short stacking energy: -164.788 Base-Backbone interact. energy: 0.423 local terms energy: -187.497834 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -814.811752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.811752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.264511 (E_RNA) where: Base-Base interactions energy: -549.883 where: short stacking energy: -219.321 Base-Backbone interact. energy: -1.434 local terms energy: -263.947737 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -68.784 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -798.857434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.857434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.710382 (E_RNA) where: Base-Base interactions energy: -537.176 where: short stacking energy: -231.558 Base-Backbone interact. energy: -0.395 local terms energy: -262.139360 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -74.641 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: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -768.060568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.060568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.285890 (E_RNA) where: Base-Base interactions energy: -528.535 where: short stacking energy: -225.671 Base-Backbone interact. energy: -0.747 local terms energy: -241.003436 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -56.690 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -72.479 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -733.930817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.930817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.203720 (E_RNA) where: Base-Base interactions energy: -521.115 where: short stacking energy: -210.522 Base-Backbone interact. energy: -0.684 local terms energy: -212.404704 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -59.620 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -697.989556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.989556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.331808 (E_RNA) where: Base-Base interactions energy: -458.313 where: short stacking energy: -195.807 Base-Backbone interact. energy: -0.595 local terms energy: -241.423458 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -63.526 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: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -647.745193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.745193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.299117 (E_RNA) where: Base-Base interactions energy: -447.142 where: short stacking energy: -177.519 Base-Backbone interact. energy: -3.179 local terms energy: -197.977235 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -631.230836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.230836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.070517 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -181.790 Base-Backbone interact. energy: -0.046 local terms energy: -203.244572 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -57.687 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: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -616.114126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.114126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.416899 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -174.439 Base-Backbone interact. energy: -2.609 local terms energy: -216.848794 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -49.845 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: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -601.299289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.299289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.522138 (E_RNA) where: Base-Base interactions energy: -410.688 where: short stacking energy: -180.231 Base-Backbone interact. energy: -0.175 local terms energy: -190.659310 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -590.032495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.032495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.661637 (E_RNA) where: Base-Base interactions energy: -385.370 where: short stacking energy: -180.389 Base-Backbone interact. energy: -0.333 local terms energy: -204.959566 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -809.910854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.910854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.148136 (E_RNA) where: Base-Base interactions energy: -549.248 where: short stacking energy: -227.169 Base-Backbone interact. energy: -0.677 local terms energy: -260.222880 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -55.380 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -813.761120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.761120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.423297 (E_RNA) where: Base-Base interactions energy: -562.874 where: short stacking energy: -238.341 Base-Backbone interact. energy: 0.036 local terms energy: -252.585006 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -73.172 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: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -748.604811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.604811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.807755 (E_RNA) where: Base-Base interactions energy: -519.213 where: short stacking energy: -227.330 Base-Backbone interact. energy: -2.554 local terms energy: -228.039838 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -67.237 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: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -778.907321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.907321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.637730 (E_RNA) where: Base-Base interactions energy: -530.602 where: short stacking energy: -226.847 Base-Backbone interact. energy: -0.257 local terms energy: -249.779021 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -74.345 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: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -667.822538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.822538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.050711 (E_RNA) where: Base-Base interactions energy: -454.739 where: short stacking energy: -192.217 Base-Backbone interact. energy: -0.638 local terms energy: -212.673064 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -55.545 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -646.501325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.501325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.364446 (E_RNA) where: Base-Base interactions energy: -434.376 where: short stacking energy: -183.597 Base-Backbone interact. energy: -0.153 local terms energy: -212.835012 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.914 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: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -626.883270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.883270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.531331 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -181.355 Base-Backbone interact. energy: -1.819 local terms energy: -212.294484 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -55.442 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -618.178461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.178461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.815166 (E_RNA) where: Base-Base interactions energy: -411.233 where: short stacking energy: -183.013 Base-Backbone interact. energy: -0.352 local terms energy: -207.230005 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -60.214 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: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -585.923215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.923215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.466476 (E_RNA) where: Base-Base interactions energy: -391.401 where: short stacking energy: -161.957 Base-Backbone interact. energy: -1.488 local terms energy: -193.577580 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -47.858 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: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -573.485536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.485536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.665521 (E_RNA) where: Base-Base interactions energy: -373.243 where: short stacking energy: -164.947 Base-Backbone interact. energy: -1.785 local terms energy: -200.637552 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -46.830 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: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -818.913169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.913169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.120628 (E_RNA) where: Base-Base interactions energy: -569.820 where: short stacking energy: -231.357 Base-Backbone interact. energy: -0.479 local terms energy: -249.822264 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -70.720 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: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -800.923765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.923765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.798353 (E_RNA) where: Base-Base interactions energy: -544.947 where: short stacking energy: -239.031 Base-Backbone interact. energy: -0.500 local terms energy: -256.351144 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -72.419 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: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -771.151564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.151564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.638382 (E_RNA) where: Base-Base interactions energy: -541.167 where: short stacking energy: -231.788 Base-Backbone interact. energy: -0.735 local terms energy: -230.737123 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -62.393 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: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -763.662876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.662876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.132752 (E_RNA) where: Base-Base interactions energy: -519.793 where: short stacking energy: -204.845 Base-Backbone interact. energy: -0.370 local terms energy: -244.969888 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -73.410 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: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -666.117521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.117521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.899784 (E_RNA) where: Base-Base interactions energy: -440.537 where: short stacking energy: -199.079 Base-Backbone interact. energy: -2.358 local terms energy: -224.003852 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -54.897 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -679.145736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.145736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.739843 (E_RNA) where: Base-Base interactions energy: -447.649 where: short stacking energy: -188.579 Base-Backbone interact. energy: -1.856 local terms energy: -230.235291 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -52.941 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -636.048816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.048816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.420596 (E_RNA) where: Base-Base interactions energy: -431.866 where: short stacking energy: -195.630 Base-Backbone interact. energy: 1.657 local terms energy: -207.210797 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -53.084 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: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -605.460483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.460483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.223691 (E_RNA) where: Base-Base interactions energy: -394.383 where: short stacking energy: -180.510 Base-Backbone interact. energy: -0.856 local terms energy: -210.984078 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -51.370 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: 237 Temperature: 1.300000 Total energy: -599.687365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.687365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.410045 (E_RNA) where: Base-Base interactions energy: -408.171 where: short stacking energy: -179.732 Base-Backbone interact. energy: -0.155 local terms energy: -192.083268 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -52.214 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: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -578.395978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.395978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.954967 (E_RNA) where: Base-Base interactions energy: -375.210 where: short stacking energy: -162.289 Base-Backbone interact. energy: -1.423 local terms energy: -203.321904 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -48.303 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: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -821.298101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.298101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.787539 (E_RNA) where: Base-Base interactions energy: -565.203 where: short stacking energy: -239.404 Base-Backbone interact. energy: -0.539 local terms energy: -256.044650 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -75.044 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -807.011140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.011140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.405352 (E_RNA) where: Base-Base interactions energy: -550.049 where: short stacking energy: -235.102 Base-Backbone interact. energy: -0.543 local terms energy: -256.812768 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -75.549 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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -789.857106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.857106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.841792 (E_RNA) where: Base-Base interactions energy: -541.839 where: short stacking energy: -219.857 Base-Backbone interact. energy: -0.303 local terms energy: -248.699816 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -70.787 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -770.299020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.299020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.729054 (E_RNA) where: Base-Base interactions energy: -525.671 where: short stacking energy: -218.002 Base-Backbone interact. energy: -1.872 local terms energy: -244.186149 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -71.805 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: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -640.926499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.926499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.965468 (E_RNA) where: Base-Base interactions energy: -430.784 where: short stacking energy: -176.223 Base-Backbone interact. energy: -0.123 local terms energy: -212.058597 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -46.284 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: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -661.881289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.881289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.182196 (E_RNA) where: Base-Base interactions energy: -453.699 where: short stacking energy: -201.721 Base-Backbone interact. energy: -0.357 local terms energy: -208.125743 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -58.212 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: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -626.199885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.199885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.539671 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -183.346 Base-Backbone interact. energy: 1.592 local terms energy: -211.060638 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -56.860 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: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -581.185070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.549088 (E_RNA) where: Base-Base interactions energy: -401.828 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.114 local terms energy: -180.607246 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -574.267933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.267933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.606656 (E_RNA) where: Base-Base interactions energy: -384.327 where: short stacking energy: -164.164 Base-Backbone interact. energy: 2.991 local terms energy: -194.270757 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -579.513037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.252711 (E_RNA) where: Base-Base interactions energy: -407.559 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.878 local terms energy: -171.815919 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -832.755594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.755594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.224495 (E_RNA) where: Base-Base interactions energy: -581.125 where: short stacking energy: -242.411 Base-Backbone interact. energy: 1.156 local terms energy: -254.255529 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -75.109 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -802.452074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.452074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.578132 (E_RNA) where: Base-Base interactions energy: -552.533 where: short stacking energy: -234.854 Base-Backbone interact. energy: -0.405 local terms energy: -250.639774 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -76.675 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: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -770.575564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.575564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.179807 (E_RNA) where: Base-Base interactions energy: -538.896 where: short stacking energy: -240.176 Base-Backbone interact. energy: -0.165 local terms energy: -232.118685 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -67.095 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -771.363371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.363371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.716693 (E_RNA) where: Base-Base interactions energy: -537.398 where: short stacking energy: -210.831 Base-Backbone interact. energy: -1.055 local terms energy: -233.263795 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -62.280 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -660.391154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.391154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.903255 (E_RNA) where: Base-Base interactions energy: -441.091 where: short stacking energy: -163.793 Base-Backbone interact. energy: 0.395 local terms energy: -221.207744 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -49.610 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: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -657.604224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.604224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.285946 (E_RNA) where: Base-Base interactions energy: -452.014 where: short stacking energy: -188.613 Base-Backbone interact. energy: -0.673 local terms energy: -206.598843 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -56.831 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -605.333246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.333246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.279534 (E_RNA) where: Base-Base interactions energy: -403.166 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.902 local terms energy: -203.212076 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -51.660 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: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -601.623884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.623884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.619224 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -173.934 Base-Backbone interact. energy: 1.282 local terms energy: -195.644804 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -606.009895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.009895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.478743 (E_RNA) where: Base-Base interactions energy: -395.597 where: short stacking energy: -180.146 Base-Backbone interact. energy: -2.764 local terms energy: -210.117640 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -588.185935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.185935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.504545 (E_RNA) where: Base-Base interactions energy: -381.014 where: short stacking energy: -158.164 Base-Backbone interact. energy: -1.789 local terms energy: -206.700921 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.309 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: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -816.836913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.836913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.608555 (E_RNA) where: Base-Base interactions energy: -557.645 where: short stacking energy: -233.348 Base-Backbone interact. energy: -0.616 local terms energy: -259.347384 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -80.114 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -793.410303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.410303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.373960 (E_RNA) where: Base-Base interactions energy: -535.875 where: short stacking energy: -235.398 Base-Backbone interact. energy: -0.324 local terms energy: -259.174368 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -67.322 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: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -791.496043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.496043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.036795 (E_RNA) where: Base-Base interactions energy: -535.240 where: short stacking energy: -230.613 Base-Backbone interact. energy: -1.325 local terms energy: -256.472153 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -73.439 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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -734.067621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.067621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.839847 (E_RNA) where: Base-Base interactions energy: -507.060 where: short stacking energy: -206.500 Base-Backbone interact. energy: 1.254 local terms energy: -229.034673 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -58.991 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -667.142849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.142849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.036755 (E_RNA) where: Base-Base interactions energy: -448.944 where: short stacking energy: -198.725 Base-Backbone interact. energy: 1.711 local terms energy: -221.803712 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -54.292 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: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -673.269976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.269976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.733993 (E_RNA) where: Base-Base interactions energy: -449.482 where: short stacking energy: -195.713 Base-Backbone interact. energy: -0.567 local terms energy: -223.684931 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -58.133 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: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -613.827864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.827864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.214342 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -189.050 Base-Backbone interact. energy: -0.742 local terms energy: -189.705872 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -63.528 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -598.066412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.066412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.009826 (E_RNA) where: Base-Base interactions energy: -400.782 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.774 local terms energy: -197.453212 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -600.774629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.774629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.241056 (E_RNA) where: Base-Base interactions energy: -388.910 where: short stacking energy: -166.250 Base-Backbone interact. energy: 3.125 local terms energy: -216.456114 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -584.647528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.647528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.574591 (E_RNA) where: Base-Base interactions energy: -394.050 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.521 local terms energy: -191.003437 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -55.568 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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -818.147388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.147388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.997483 (E_RNA) where: Base-Base interactions energy: -567.480 where: short stacking energy: -231.061 Base-Backbone interact. energy: -1.136 local terms energy: -250.380825 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -71.928 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: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -812.341083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.341083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.747552 (E_RNA) where: Base-Base interactions energy: -551.879 where: short stacking energy: -243.108 Base-Backbone interact. energy: -2.625 local terms energy: -259.243928 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -44.227 tors. eta vs tors. theta energy: -71.812 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: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -797.582067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.582067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.164485 (E_RNA) where: Base-Base interactions energy: -542.972 where: short stacking energy: -230.817 Base-Backbone interact. energy: -1.039 local terms energy: -255.153638 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -65.408 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -724.438282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.438282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.789511 (E_RNA) where: Base-Base interactions energy: -484.867 where: short stacking energy: -215.696 Base-Backbone interact. energy: -0.215 local terms energy: -239.708190 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -65.144 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: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -670.898474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.898474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.139354 (E_RNA) where: Base-Base interactions energy: -446.568 where: short stacking energy: -199.146 Base-Backbone interact. energy: 1.340 local terms energy: -226.911476 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -62.468 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: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -658.737318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.737318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.501541 (E_RNA) where: Base-Base interactions energy: -444.032 where: short stacking energy: -203.241 Base-Backbone interact. energy: -1.989 local terms energy: -213.480365 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -61.691 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: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -625.615648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.615648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.241118 (E_RNA) where: Base-Base interactions energy: -402.777 where: short stacking energy: -178.431 Base-Backbone interact. energy: 0.005 local terms energy: -223.468405 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -51.742 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: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -609.083378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.083378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.985032 (E_RNA) where: Base-Base interactions energy: -406.143 where: short stacking energy: -181.737 Base-Backbone interact. energy: -0.719 local terms energy: -203.122926 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -584.613939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.225989 (E_RNA) where: Base-Base interactions energy: -379.110 where: short stacking energy: -176.412 Base-Backbone interact. energy: -1.059 local terms energy: -207.057028 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -569.258782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.258782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.612802 (E_RNA) where: Base-Base interactions energy: -385.895 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.359 local terms energy: -184.358642 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -823.882546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.882546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.130658 (E_RNA) where: Base-Base interactions energy: -571.595 where: short stacking energy: -235.047 Base-Backbone interact. energy: -1.407 local terms energy: -252.128750 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -67.701 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: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -814.744874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.744874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.376904 (E_RNA) where: Base-Base interactions energy: -559.600 where: short stacking energy: -250.023 Base-Backbone interact. energy: 0.031 local terms energy: -255.807987 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -73.756 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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -786.361629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.361629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.933641 (E_RNA) where: Base-Base interactions energy: -549.488 where: short stacking energy: -218.150 Base-Backbone interact. energy: -0.949 local terms energy: -236.496135 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -69.509 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: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -727.347396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.347396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.280377 (E_RNA) where: Base-Base interactions energy: -494.069 where: short stacking energy: -206.226 Base-Backbone interact. energy: -0.630 local terms energy: -233.581732 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -67.212 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: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -668.547236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.547236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.948583 (E_RNA) where: Base-Base interactions energy: -447.513 where: short stacking energy: -202.687 Base-Backbone interact. energy: -2.566 local terms energy: -219.869270 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -630.375869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.375869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.170713 (E_RNA) where: Base-Base interactions energy: -427.639 where: short stacking energy: -167.084 Base-Backbone interact. energy: 0.336 local terms energy: -204.867395 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -50.736 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: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -634.001265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.001265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.873881 (E_RNA) where: Base-Base interactions energy: -414.678 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.902 local terms energy: -219.293445 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -59.528 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -604.718029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.718029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.858087 (E_RNA) where: Base-Base interactions energy: -414.083 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.351 local terms energy: -191.423593 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -46.317 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: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -588.941308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.941308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.832199 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -160.770 Base-Backbone interact. energy: 1.942 local terms energy: -192.084036 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -49.991 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: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -588.018233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.018233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.736865 (E_RNA) where: Base-Base interactions energy: -391.371 where: short stacking energy: -173.117 Base-Backbone interact. energy: -0.390 local terms energy: -196.975303 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -46.104 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: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -828.236855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.236855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.321588 (E_RNA) where: Base-Base interactions energy: -571.241 where: short stacking energy: -227.116 Base-Backbone interact. energy: -2.348 local terms energy: -255.733046 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -68.853 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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -784.990746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.990746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.143824 (E_RNA) where: Base-Base interactions energy: -541.249 where: short stacking energy: -229.576 Base-Backbone interact. energy: -0.207 local terms energy: -244.687591 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -68.972 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: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -769.944601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.944601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.487829 (E_RNA) where: Base-Base interactions energy: -531.845 where: short stacking energy: -224.582 Base-Backbone interact. energy: -1.213 local terms energy: -237.429831 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -61.001 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: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -720.545876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.545876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.545720 (E_RNA) where: Base-Base interactions energy: -469.553 where: short stacking energy: -209.533 Base-Backbone interact. energy: -0.709 local terms energy: -251.283570 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -67.172 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -645.899674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.899674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.260659 (E_RNA) where: Base-Base interactions energy: -421.967 where: short stacking energy: -178.378 Base-Backbone interact. energy: -1.228 local terms energy: -223.065271 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -51.906 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: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -651.867617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.867617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.756135 (E_RNA) where: Base-Base interactions energy: -434.227 where: short stacking energy: -201.579 Base-Backbone interact. energy: 1.796 local terms energy: -220.325168 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -64.267 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: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -629.731207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.731207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.233151 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -190.195 Base-Backbone interact. energy: -0.502 local terms energy: -199.970121 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -612.113733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.113733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.386136 (E_RNA) where: Base-Base interactions energy: -412.666 where: short stacking energy: -177.312 Base-Backbone interact. energy: 0.884 local terms energy: -201.603820 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -53.492 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -606.115126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.115126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.541068 (E_RNA) where: Base-Base interactions energy: -407.292 where: short stacking energy: -190.898 Base-Backbone interact. energy: -0.390 local terms energy: -199.859206 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -589.077116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.077116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.375519 (E_RNA) where: Base-Base interactions energy: -400.361 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.992 local terms energy: -189.021902 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -43.224 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: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -839.479229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.479229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.385057 (E_RNA) where: Base-Base interactions energy: -585.172 where: short stacking energy: -235.375 Base-Backbone interact. energy: -0.688 local terms energy: -254.524962 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -71.164 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: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -793.620139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.620139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.761302 (E_RNA) where: Base-Base interactions energy: -556.081 where: short stacking energy: -237.383 Base-Backbone interact. energy: -1.070 local terms energy: -238.610764 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -68.244 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -779.656778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.656778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.989263 (E_RNA) where: Base-Base interactions energy: -537.644 where: short stacking energy: -225.270 Base-Backbone interact. energy: 0.619 local terms energy: -242.964289 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -63.884 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -709.121058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.121058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.896484 (E_RNA) where: Base-Base interactions energy: -477.226 where: short stacking energy: -205.482 Base-Backbone interact. energy: -1.188 local terms energy: -231.482525 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -59.053 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -668.833076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.833076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.406905 (E_RNA) where: Base-Base interactions energy: -440.795 where: short stacking energy: -204.993 Base-Backbone interact. energy: 0.462 local terms energy: -229.073627 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -59.135 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: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -614.797695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.797695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.055377 (E_RNA) where: Base-Base interactions energy: -401.707 where: short stacking energy: -176.687 Base-Backbone interact. energy: -0.305 local terms energy: -213.043427 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -629.695453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.695453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.704479 (E_RNA) where: Base-Base interactions energy: -404.095 where: short stacking energy: -181.137 Base-Backbone interact. energy: -0.846 local terms energy: -225.763740 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -602.250784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.250784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.878939 (E_RNA) where: Base-Base interactions energy: -402.069 where: short stacking energy: -177.081 Base-Backbone interact. energy: 0.776 local terms energy: -201.586125 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -46.840 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: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -619.838054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.838054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.968578 (E_RNA) where: Base-Base interactions energy: -410.127 where: short stacking energy: -175.177 Base-Backbone interact. energy: 1.734 local terms energy: -214.575983 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -54.516 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -575.556836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.556836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.572808 (E_RNA) where: Base-Base interactions energy: -416.631 where: short stacking energy: -189.767 Base-Backbone interact. energy: 1.752 local terms energy: -161.693705 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -823.741665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.741665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.707914 (E_RNA) where: Base-Base interactions energy: -553.477 where: short stacking energy: -227.862 Base-Backbone interact. energy: -1.206 local terms energy: -270.024958 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -71.895 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -799.944367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.944367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.869840 (E_RNA) where: Base-Base interactions energy: -543.579 where: short stacking energy: -224.102 Base-Backbone interact. energy: 0.358 local terms energy: -257.648530 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -73.338 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: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -792.973162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.973162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.887044 (E_RNA) where: Base-Base interactions energy: -544.368 where: short stacking energy: -228.525 Base-Backbone interact. energy: -2.019 local terms energy: -247.499977 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -69.827 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: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -687.146649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.146649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.515977 (E_RNA) where: Base-Base interactions energy: -461.666 where: short stacking energy: -218.687 Base-Backbone interact. energy: 1.309 local terms energy: -227.158819 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -73.245 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -655.980198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.980198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.615811 (E_RNA) where: Base-Base interactions energy: -442.494 where: short stacking energy: -192.585 Base-Backbone interact. energy: 0.622 local terms energy: -215.744309 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -643.162656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.162656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.707072 (E_RNA) where: Base-Base interactions energy: -444.627 where: short stacking energy: -196.411 Base-Backbone interact. energy: -1.341 local terms energy: -197.739334 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -55.187 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: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -620.391538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.391538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.459595 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -178.058 Base-Backbone interact. energy: -0.968 local terms energy: -199.820446 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -639.452801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.452801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.789528 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -189.966 Base-Backbone interact. energy: 0.705 local terms energy: -200.835023 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -62.241 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: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -585.285425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.285425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.995680 (E_RNA) where: Base-Base interactions energy: -396.236 where: short stacking energy: -177.849 Base-Backbone interact. energy: 2.950 local terms energy: -192.709079 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -618.628875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.628875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.420692 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.266 local terms energy: -192.639846 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -815.097726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.097726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.704735 (E_RNA) where: Base-Base interactions energy: -571.339 where: short stacking energy: -232.664 Base-Backbone interact. energy: 0.351 local terms energy: -244.716539 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -73.054 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -800.484811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.484811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.673787 (E_RNA) where: Base-Base interactions energy: -564.182 where: short stacking energy: -238.895 Base-Backbone interact. energy: -1.518 local terms energy: -234.973601 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -70.781 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -794.503567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.503567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.860501 (E_RNA) where: Base-Base interactions energy: -545.248 where: short stacking energy: -236.078 Base-Backbone interact. energy: -0.193 local terms energy: -250.419147 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -73.940 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -679.243099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.243099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.273160 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -200.919 Base-Backbone interact. energy: -0.385 local terms energy: -243.382396 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -65.114 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -656.355821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.355821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.415914 (E_RNA) where: Base-Base interactions energy: -434.663 where: short stacking energy: -198.569 Base-Backbone interact. energy: -0.975 local terms energy: -221.778119 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -51.454 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: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -633.461534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.461534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.874436 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -178.618 Base-Backbone interact. energy: -0.781 local terms energy: -194.945498 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -620.014086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.014086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.419139 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -197.510 Base-Backbone interact. energy: -1.803 local terms energy: -196.248955 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -56.927 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: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -630.270607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.270607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.987177 (E_RNA) where: Base-Base interactions energy: -424.490 where: short stacking energy: -175.960 Base-Backbone interact. energy: -0.166 local terms energy: -206.331318 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -582.454360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.454360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.608349 (E_RNA) where: Base-Base interactions energy: -389.012 where: short stacking energy: -173.253 Base-Backbone interact. energy: -1.263 local terms energy: -194.333431 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -576.974277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.974277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383372 (E_RNA) where: Base-Base interactions energy: -383.062 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.811 local terms energy: -194.510425 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -43.885 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: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -813.628058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.628058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.188870 (E_RNA) where: Base-Base interactions energy: -558.863 where: short stacking energy: -222.702 Base-Backbone interact. energy: -2.014 local terms energy: -253.312555 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -65.875 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -802.225890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.225890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.525690 (E_RNA) where: Base-Base interactions energy: -544.527 where: short stacking energy: -228.087 Base-Backbone interact. energy: -0.229 local terms energy: -257.770017 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -74.532 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -784.896671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.896671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.552012 (E_RNA) where: Base-Base interactions energy: -537.615 where: short stacking energy: -228.648 Base-Backbone interact. energy: -0.400 local terms energy: -249.536674 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -56.137 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -74.589 Dist. restrs. and SS energy: 2.655 (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: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -702.006372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.006372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.008869 (E_RNA) where: Base-Base interactions energy: -470.493 where: short stacking energy: -203.714 Base-Backbone interact. energy: -0.586 local terms energy: -231.930192 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -58.656 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: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -647.144561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.144561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.280538 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -193.956 Base-Backbone interact. energy: -0.333 local terms energy: -222.708182 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -53.841 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: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -650.146354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.146354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.309546 (E_RNA) where: Base-Base interactions energy: -436.996 where: short stacking energy: -198.124 Base-Backbone interact. energy: -0.271 local terms energy: -215.042529 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -51.281 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: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -651.541731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.541731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.664842 (E_RNA) where: Base-Base interactions energy: -419.163 where: short stacking energy: -178.205 Base-Backbone interact. energy: -2.025 local terms energy: -231.476697 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -55.336 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: 247 Temperature: 1.250000 Total energy: -603.811927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.811927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184133 (E_RNA) where: Base-Base interactions energy: -430.650 where: short stacking energy: -183.937 Base-Backbone interact. energy: 0.519 local terms energy: -174.053023 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -575.813422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.813422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.804374 (E_RNA) where: Base-Base interactions energy: -408.790 where: short stacking energy: -166.209 Base-Backbone interact. energy: -1.574 local terms energy: -167.440706 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -36.401 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: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -582.024448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.024448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.707772 (E_RNA) where: Base-Base interactions energy: -399.275 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.458 local terms energy: -182.975328 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -42.098 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: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -833.795327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.795327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.389709 (E_RNA) where: Base-Base interactions energy: -572.645 where: short stacking energy: -233.281 Base-Backbone interact. energy: -0.958 local terms energy: -260.786624 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -71.714 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: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -789.895135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.895135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.492782 (E_RNA) where: Base-Base interactions energy: -531.542 where: short stacking energy: -219.308 Base-Backbone interact. energy: -0.712 local terms energy: -259.239527 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -70.529 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: 248 Temperature: 1.000000 Total energy: -792.113993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.113993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.969056 (E_RNA) where: Base-Base interactions energy: -538.443 where: short stacking energy: -220.267 Base-Backbone interact. energy: -1.699 local terms energy: -252.826872 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -74.081 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: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -681.613273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.613273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.338497 (E_RNA) where: Base-Base interactions energy: -457.460 where: short stacking energy: -200.540 Base-Backbone interact. energy: 0.309 local terms energy: -225.187446 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -67.792 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: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -667.821805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.821805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.179175 (E_RNA) where: Base-Base interactions energy: -448.284 where: short stacking energy: -204.828 Base-Backbone interact. energy: -0.316 local terms energy: -220.579261 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -57.711 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: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -659.677559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.677559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.737281 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -191.454 Base-Backbone interact. energy: -1.066 local terms energy: -237.250917 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -61.083 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -620.382924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.382924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.992564 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -184.178 Base-Backbone interact. energy: 1.317 local terms energy: -199.288567 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -41.822 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: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -641.635785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.635785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.720245 (E_RNA) where: Base-Base interactions energy: -435.811 where: short stacking energy: -196.983 Base-Backbone interact. energy: 0.823 local terms energy: -208.731809 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -57.557 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: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -602.660212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.660212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.639780 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.502 local terms energy: -194.620052 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -50.103 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: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -536.973180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.973180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.910630 (E_RNA) where: Base-Base interactions energy: -342.049 where: short stacking energy: -134.877 Base-Backbone interact. energy: -0.461 local terms energy: -195.401254 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -825.110272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.110272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.481374 (E_RNA) where: Base-Base interactions energy: -566.596 where: short stacking energy: -243.377 Base-Backbone interact. energy: -1.226 local terms energy: -257.659722 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -57.824 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -70.276 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: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -800.995860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.995860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.916576 (E_RNA) where: Base-Base interactions energy: -547.944 where: short stacking energy: -234.103 Base-Backbone interact. energy: -1.978 local terms energy: -251.994440 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -69.164 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: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -787.390929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.390929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.707046 (E_RNA) where: Base-Base interactions energy: -550.451 where: short stacking energy: -245.856 Base-Backbone interact. energy: -0.660 local terms energy: -237.596191 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -69.620 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -687.729708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.729708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.103622 (E_RNA) where: Base-Base interactions energy: -451.589 where: short stacking energy: -198.833 Base-Backbone interact. energy: -0.690 local terms energy: -235.825179 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -57.360 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: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -664.568669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.568669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.319829 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -201.345 Base-Backbone interact. energy: 0.780 local terms energy: -234.802851 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -63.153 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: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -641.489033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.489033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.534640 (E_RNA) where: Base-Base interactions energy: -424.145 where: short stacking energy: -183.338 Base-Backbone interact. energy: -0.619 local terms energy: -217.771361 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -53.984 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: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -642.703957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.703957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.002860 (E_RNA) where: Base-Base interactions energy: -424.125 where: short stacking energy: -190.061 Base-Backbone interact. energy: -0.566 local terms energy: -219.311244 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -60.303 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -618.890386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.890386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.684173 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -183.213 Base-Backbone interact. energy: 0.642 local terms energy: -200.946116 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -47.455 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: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -578.225265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.225265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.319380 (E_RNA) where: Base-Base interactions energy: -394.839 where: short stacking energy: -170.193 Base-Backbone interact. energy: 6.090 local terms energy: -191.570844 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -44.996 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: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -562.528392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.340173 (E_RNA) where: Base-Base interactions energy: -364.537 where: short stacking energy: -144.071 Base-Backbone interact. energy: -1.598 local terms energy: -197.205231 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -49.635 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: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -818.957506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.957506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.584237 (E_RNA) where: Base-Base interactions energy: -565.825 where: short stacking energy: -231.258 Base-Backbone interact. energy: -0.196 local terms energy: -253.563262 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -79.459 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -807.226121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.226121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.745556 (E_RNA) where: Base-Base interactions energy: -545.966 where: short stacking energy: -235.409 Base-Backbone interact. energy: -0.900 local terms energy: -260.879090 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -70.885 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: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -775.021869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.021869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.729579 (E_RNA) where: Base-Base interactions energy: -525.935 where: short stacking energy: -224.732 Base-Backbone interact. energy: -1.267 local terms energy: -248.527122 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -69.865 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -668.709923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.709923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.950268 (E_RNA) where: Base-Base interactions energy: -452.512 where: short stacking energy: -199.495 Base-Backbone interact. energy: -1.638 local terms energy: -215.799393 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -661.834852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.834852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.040178 (E_RNA) where: Base-Base interactions energy: -429.422 where: short stacking energy: -179.703 Base-Backbone interact. energy: -1.312 local terms energy: -232.306184 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -56.991 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -63.316 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: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -642.199831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.199831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.380710 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -178.069 Base-Backbone interact. energy: -0.066 local terms energy: -203.933238 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -653.310815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.310815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.685736 (E_RNA) where: Base-Base interactions energy: -443.260 where: short stacking energy: -193.668 Base-Backbone interact. energy: -1.462 local terms energy: -209.963552 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -611.252676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.252676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.841262 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -175.575 Base-Backbone interact. energy: 0.974 local terms energy: -194.258989 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -598.238845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.238845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.615059 (E_RNA) where: Base-Base interactions energy: -402.898 where: short stacking energy: -177.545 Base-Backbone interact. energy: -0.542 local terms energy: -196.174730 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -583.027229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.027229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.370592 (E_RNA) where: Base-Base interactions energy: -402.713 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.650 local terms energy: -182.007224 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -46.207 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: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -815.777005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.777005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.235796 (E_RNA) where: Base-Base interactions energy: -568.893 where: short stacking energy: -230.225 Base-Backbone interact. energy: -0.444 local terms energy: -246.899028 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -70.027 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -805.645560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.645560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.338686 (E_RNA) where: Base-Base interactions energy: -549.908 where: short stacking energy: -219.738 Base-Backbone interact. energy: -3.186 local terms energy: -254.244521 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -73.115 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -772.292685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.292685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.859214 (E_RNA) where: Base-Base interactions energy: -536.672 where: short stacking energy: -222.321 Base-Backbone interact. energy: 0.302 local terms energy: -237.488277 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -69.387 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: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -694.363133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.363133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.340002 (E_RNA) where: Base-Base interactions energy: -470.732 where: short stacking energy: -226.064 Base-Backbone interact. energy: -0.386 local terms energy: -224.221991 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -74.232 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: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -665.489668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.489668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.166489 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -204.086 Base-Backbone interact. energy: -0.215 local terms energy: -233.409433 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -57.464 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: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -654.770694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.770694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.147578 (E_RNA) where: Base-Base interactions energy: -437.655 where: short stacking energy: -199.948 Base-Backbone interact. energy: -0.410 local terms energy: -218.082718 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -58.119 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -630.884646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.884646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.791950 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -193.290 Base-Backbone interact. energy: -0.149 local terms energy: -219.989252 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -626.142828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.142828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.561429 (E_RNA) where: Base-Base interactions energy: -415.337 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.859 local terms energy: -211.365315 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -576.464312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.464312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.068927 (E_RNA) where: Base-Base interactions energy: -384.975 where: short stacking energy: -165.933 Base-Backbone interact. energy: -2.325 local terms energy: -190.769652 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -51.763 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: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -588.928172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.928172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.709098 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -163.388 Base-Backbone interact. energy: -1.487 local terms energy: -196.135502 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -831.624845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.624845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.154508 (E_RNA) where: Base-Base interactions energy: -572.183 where: short stacking energy: -224.370 Base-Backbone interact. energy: -1.287 local terms energy: -259.684461 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -76.245 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -809.827872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.827872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.221841 (E_RNA) where: Base-Base interactions energy: -558.386 where: short stacking energy: -222.534 Base-Backbone interact. energy: -1.213 local terms energy: -250.622594 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -66.628 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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -780.858040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.858040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.190255 (E_RNA) where: Base-Base interactions energy: -539.941 where: short stacking energy: -227.643 Base-Backbone interact. energy: -0.486 local terms energy: -240.762847 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -69.849 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -708.609298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.609298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.237833 (E_RNA) where: Base-Base interactions energy: -465.929 where: short stacking energy: -178.381 Base-Backbone interact. energy: -0.500 local terms energy: -242.808881 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -66.903 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -718.937513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.937513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.678678 (E_RNA) where: Base-Base interactions energy: -504.749 where: short stacking energy: -218.133 Base-Backbone interact. energy: -2.185 local terms energy: -213.744901 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -62.127 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: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -666.360399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.360399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.021098 (E_RNA) where: Base-Base interactions energy: -435.360 where: short stacking energy: -195.426 Base-Backbone interact. energy: -0.869 local terms energy: -230.792146 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -646.170880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.170880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.224867 (E_RNA) where: Base-Base interactions energy: -434.227 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.782 local terms energy: -212.216211 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -54.592 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: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -610.589807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.589807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.783798 (E_RNA) where: Base-Base interactions energy: -407.478 where: short stacking energy: -177.713 Base-Backbone interact. energy: 1.277 local terms energy: -206.583212 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -52.908 Dist. restrs. and SS energy: 2.194 (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: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -600.276962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.276962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.910771 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.429 local terms energy: -185.092320 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -49.301 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: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -586.439711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.439711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.224207 (E_RNA) where: Base-Base interactions energy: -403.181 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.562 local terms energy: -185.480976 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -47.873 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: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -818.568354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.568354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.163660 (E_RNA) where: Base-Base interactions energy: -559.849 where: short stacking energy: -232.335 Base-Backbone interact. energy: -1.038 local terms energy: -258.276070 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -76.570 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: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -789.800065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.800065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.640979 (E_RNA) where: Base-Base interactions energy: -544.734 where: short stacking energy: -228.105 Base-Backbone interact. energy: -1.396 local terms energy: -245.511212 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -69.836 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: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -795.990357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.990357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.343185 (E_RNA) where: Base-Base interactions energy: -538.534 where: short stacking energy: -241.086 Base-Backbone interact. energy: -0.583 local terms energy: -258.226016 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -75.535 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: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -752.858100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.858100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.789732 (E_RNA) where: Base-Base interactions energy: -537.161 where: short stacking energy: -213.691 Base-Backbone interact. energy: -1.065 local terms energy: -215.564245 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -691.071679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.071679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.318760 (E_RNA) where: Base-Base interactions energy: -471.412 where: short stacking energy: -217.240 Base-Backbone interact. energy: -0.442 local terms energy: -220.464744 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -65.531 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: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -635.552041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.552041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.232099 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -199.801 Base-Backbone interact. energy: -1.585 local terms energy: -200.103560 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -56.048 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: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -621.405234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.405234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.126225 (E_RNA) where: Base-Base interactions energy: -418.297 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.552 local terms energy: -203.276659 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -44.667 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: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -626.915638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.915638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.452699 (E_RNA) where: Base-Base interactions energy: -416.701 where: short stacking energy: -180.960 Base-Backbone interact. energy: -0.835 local terms energy: -211.916732 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -52.403 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: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -610.513322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.513322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.960608 (E_RNA) where: Base-Base interactions energy: -429.408 where: short stacking energy: -178.338 Base-Backbone interact. energy: 5.135 local terms energy: -188.688271 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -564.659552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.659552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.843117 (E_RNA) where: Base-Base interactions energy: -374.097 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.603 local terms energy: -191.143235 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -811.109314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.109314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.748509 (E_RNA) where: Base-Base interactions energy: -549.189 where: short stacking energy: -232.424 Base-Backbone interact. energy: -0.458 local terms energy: -262.101331 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -45.373 tors. eta vs tors. theta energy: -69.710 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: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -782.066730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.066730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.118074 (E_RNA) where: Base-Base interactions energy: -551.630 where: short stacking energy: -219.871 Base-Backbone interact. energy: 0.175 local terms energy: -231.663549 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -64.674 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -813.425395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.425395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.494599 (E_RNA) where: Base-Base interactions energy: -554.880 where: short stacking energy: -238.819 Base-Backbone interact. energy: -1.392 local terms energy: -259.223129 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -75.758 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -751.272725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.272725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.881849 (E_RNA) where: Base-Base interactions energy: -529.255 where: short stacking energy: -217.707 Base-Backbone interact. energy: -0.712 local terms energy: -222.915476 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -68.729 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: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -644.454115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.454115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.152080 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -186.161 Base-Backbone interact. energy: 0.271 local terms energy: -222.560862 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -59.815 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -652.587646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.587646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.410931 (E_RNA) where: Base-Base interactions energy: -435.907 where: short stacking energy: -201.205 Base-Backbone interact. energy: -1.765 local terms energy: -215.739327 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -60.833 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: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -622.073008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.073008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.993376 (E_RNA) where: Base-Base interactions energy: -425.886 where: short stacking energy: -178.795 Base-Backbone interact. energy: 0.700 local terms energy: -202.806487 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -54.208 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -630.133819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.133819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.860878 (E_RNA) where: Base-Base interactions energy: -401.902 where: short stacking energy: -172.727 Base-Backbone interact. energy: -1.203 local terms energy: -228.756078 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -54.309 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: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -594.947206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.947206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.573310 (E_RNA) where: Base-Base interactions energy: -399.551 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.096 local terms energy: -195.926295 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -55.761 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -546.235967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.235967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.741182 (E_RNA) where: Base-Base interactions energy: -371.926 where: short stacking energy: -142.378 Base-Backbone interact. energy: 3.755 local terms energy: -182.569251 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -812.026664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.026664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.114387 (E_RNA) where: Base-Base interactions energy: -554.750 where: short stacking energy: -221.218 Base-Backbone interact. energy: -0.268 local terms energy: -259.096840 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -71.154 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -779.500487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.500487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.955692 (E_RNA) where: Base-Base interactions energy: -529.302 where: short stacking energy: -227.768 Base-Backbone interact. energy: 0.790 local terms energy: -252.443608 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -68.106 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: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -795.969867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.969867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.320647 (E_RNA) where: Base-Base interactions energy: -549.272 where: short stacking energy: -244.720 Base-Backbone interact. energy: -0.609 local terms energy: -248.439487 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -80.370 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -711.451355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.451355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.709115 (E_RNA) where: Base-Base interactions energy: -483.096 where: short stacking energy: -190.327 Base-Backbone interact. energy: -0.066 local terms energy: -229.546419 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -50.039 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: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -674.154872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.154872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.116946 (E_RNA) where: Base-Base interactions energy: -465.175 where: short stacking energy: -173.799 Base-Backbone interact. energy: -1.377 local terms energy: -208.564646 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -657.673558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.673558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.425626 (E_RNA) where: Base-Base interactions energy: -424.203 where: short stacking energy: -183.394 Base-Backbone interact. energy: 0.251 local terms energy: -235.473296 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -59.709 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: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -672.856446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.856446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.808639 (E_RNA) where: Base-Base interactions energy: -476.855 where: short stacking energy: -197.927 Base-Backbone interact. energy: 0.288 local terms energy: -197.241852 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -56.381 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -605.286825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.286825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.484025 (E_RNA) where: Base-Base interactions energy: -401.538 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.895 local terms energy: -205.051052 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -49.412 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: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -584.986332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.602963 (E_RNA) where: Base-Base interactions energy: -395.828 where: short stacking energy: -173.960 Base-Backbone interact. energy: -0.110 local terms energy: -189.665058 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -541.335130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.335130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.286086 (E_RNA) where: Base-Base interactions energy: -361.939 where: short stacking energy: -145.183 Base-Backbone interact. energy: -0.468 local terms energy: -179.878619 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -786.563607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.563607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.092481 (E_RNA) where: Base-Base interactions energy: -538.997 where: short stacking energy: -227.892 Base-Backbone interact. energy: -0.608 local terms energy: -247.487566 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -67.969 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: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -803.703161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.703161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.450190 (E_RNA) where: Base-Base interactions energy: -555.033 where: short stacking energy: -238.940 Base-Backbone interact. energy: -0.673 local terms energy: -248.744107 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -72.410 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -796.452272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.452272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.033096 (E_RNA) where: Base-Base interactions energy: -547.878 where: short stacking energy: -232.909 Base-Backbone interact. energy: 3.182 local terms energy: -253.336845 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -76.458 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: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -711.558817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.558817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.371206 (E_RNA) where: Base-Base interactions energy: -475.327 where: short stacking energy: -208.977 Base-Backbone interact. energy: -0.253 local terms energy: -237.791227 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -57.731 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -673.951742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.951742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.903673 (E_RNA) where: Base-Base interactions energy: -449.520 where: short stacking energy: -204.857 Base-Backbone interact. energy: -0.935 local terms energy: -225.448378 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -61.105 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: 256 Temperature: 1.150000 Total energy: -662.090390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.090390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.870371 (E_RNA) where: Base-Base interactions energy: -458.803 where: short stacking energy: -194.510 Base-Backbone interact. energy: -0.116 local terms energy: -203.951398 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -52.389 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: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -652.083958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.083958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.187541 (E_RNA) where: Base-Base interactions energy: -430.750 where: short stacking energy: -193.095 Base-Backbone interact. energy: -0.490 local terms energy: -221.948208 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -54.062 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -606.936079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.936079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.623142 (E_RNA) where: Base-Base interactions energy: -394.649 where: short stacking energy: -164.262 Base-Backbone interact. energy: -1.046 local terms energy: -211.928496 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -46.238 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: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -586.231556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.231556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.550055 (E_RNA) where: Base-Base interactions energy: -397.134 where: short stacking energy: -169.208 Base-Backbone interact. energy: -1.333 local terms energy: -188.083431 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -523.466631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.466631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.159648 (E_RNA) where: Base-Base interactions energy: -344.933 where: short stacking energy: -146.455 Base-Backbone interact. energy: 1.537 local terms energy: -181.763956 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -45.326 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: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -808.006823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.006823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.695602 (E_RNA) where: Base-Base interactions energy: -548.977 where: short stacking energy: -237.174 Base-Backbone interact. energy: -0.267 local terms energy: -259.452170 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -73.199 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -813.384806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.384806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.844814 (E_RNA) where: Base-Base interactions energy: -562.889 where: short stacking energy: -240.257 Base-Backbone interact. energy: -0.239 local terms energy: -250.716704 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -72.843 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: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -781.254138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.254138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.084929 (E_RNA) where: Base-Base interactions energy: -527.256 where: short stacking energy: -228.722 Base-Backbone interact. energy: -1.138 local terms energy: -253.690498 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -73.560 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -733.017005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.017005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.390459 (E_RNA) where: Base-Base interactions energy: -499.685 where: short stacking energy: -212.943 Base-Backbone interact. energy: -0.190 local terms energy: -233.516232 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -67.783 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: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -693.504854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.504854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.010347 (E_RNA) where: Base-Base interactions energy: -471.683 where: short stacking energy: -200.715 Base-Backbone interact. energy: -0.327 local terms energy: -222.001127 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -58.540 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -653.105923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.105923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.621000 (E_RNA) where: Base-Base interactions energy: -448.897 where: short stacking energy: -192.588 Base-Backbone interact. energy: 0.565 local terms energy: -205.288965 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -622.941106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.941106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.797685 (E_RNA) where: Base-Base interactions energy: -418.563 where: short stacking energy: -161.911 Base-Backbone interact. energy: -1.510 local terms energy: -203.725564 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -592.755103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.755103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.090152 (E_RNA) where: Base-Base interactions energy: -403.209 where: short stacking energy: -174.726 Base-Backbone interact. energy: 0.364 local terms energy: -190.244943 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -46.031 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: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -634.062079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.062079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.038083 (E_RNA) where: Base-Base interactions energy: -442.087 where: short stacking energy: -194.926 Base-Backbone interact. energy: -0.306 local terms energy: -192.645655 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -54.012 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: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -520.196849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.196849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.269587 (E_RNA) where: Base-Base interactions energy: -353.161 where: short stacking energy: -147.408 Base-Backbone interact. energy: -0.671 local terms energy: -169.438132 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -33.070 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: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -821.003927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.003927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.769957 (E_RNA) where: Base-Base interactions energy: -553.396 where: short stacking energy: -244.392 Base-Backbone interact. energy: -1.442 local terms energy: -266.931822 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -76.179 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -812.506657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.506657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.154950 (E_RNA) where: Base-Base interactions energy: -548.340 where: short stacking energy: -228.234 Base-Backbone interact. energy: -0.826 local terms energy: -263.989484 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -75.696 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -775.701344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.701344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.786263 (E_RNA) where: Base-Base interactions energy: -534.963 where: short stacking energy: -212.633 Base-Backbone interact. energy: 0.097 local terms energy: -243.920276 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -66.237 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: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -714.673141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.673141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.335155 (E_RNA) where: Base-Base interactions energy: -457.864 where: short stacking energy: -200.753 Base-Backbone interact. energy: 0.811 local terms energy: -259.282155 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -66.684 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: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -703.479208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.479208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.875562 (E_RNA) where: Base-Base interactions energy: -476.350 where: short stacking energy: -209.364 Base-Backbone interact. energy: -1.135 local terms energy: -226.391246 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -60.308 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -676.297515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.297515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.287552 (E_RNA) where: Base-Base interactions energy: -452.199 where: short stacking energy: -184.530 Base-Backbone interact. energy: -1.120 local terms energy: -223.969244 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -65.500 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: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -629.103194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.103194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.819744 (E_RNA) where: Base-Base interactions energy: -416.606 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.235 local terms energy: -212.978562 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -606.828707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.828707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.628087 (E_RNA) where: Base-Base interactions energy: -417.975 where: short stacking energy: -176.770 Base-Backbone interact. energy: -0.881 local terms energy: -188.771213 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -47.618 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: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -593.784482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.784482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.395962 (E_RNA) where: Base-Base interactions energy: -388.688 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.293 local terms energy: -206.415338 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -42.392 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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -518.495357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.495357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.161552 (E_RNA) where: Base-Base interactions energy: -350.167 where: short stacking energy: -164.343 Base-Backbone interact. energy: -1.273 local terms energy: -174.721532 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -806.803455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.803455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.210709 (E_RNA) where: Base-Base interactions energy: -538.492 where: short stacking energy: -241.129 Base-Backbone interact. energy: -0.950 local terms energy: -267.768036 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -73.185 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: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -805.945770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.945770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.925612 (E_RNA) where: Base-Base interactions energy: -552.627 where: short stacking energy: -242.560 Base-Backbone interact. energy: -0.970 local terms energy: -253.328842 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -68.416 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: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -795.121180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.121180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.967269 (E_RNA) where: Base-Base interactions energy: -539.682 where: short stacking energy: -226.119 Base-Backbone interact. energy: -1.687 local terms energy: -254.597995 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -68.165 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -715.474042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.474042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.435257 (E_RNA) where: Base-Base interactions energy: -482.814 where: short stacking energy: -196.871 Base-Backbone interact. energy: -0.912 local terms energy: -232.709538 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -57.471 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -679.429229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.429229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.815763 (E_RNA) where: Base-Base interactions energy: -448.233 where: short stacking energy: -200.346 Base-Backbone interact. energy: -0.162 local terms energy: -231.421015 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -61.066 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: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -656.862248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.862248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.670999 (E_RNA) where: Base-Base interactions energy: -451.793 where: short stacking energy: -179.553 Base-Backbone interact. energy: 0.461 local terms energy: -207.338927 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -53.702 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: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -629.382469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.382469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.755127 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.364 local terms energy: -221.094349 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -54.023 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: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -604.163468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.163468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.846023 (E_RNA) where: Base-Base interactions energy: -408.032 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.206 local terms energy: -198.607197 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -592.733347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.733347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.554852 (E_RNA) where: Base-Base interactions energy: -411.112 where: short stacking energy: -168.625 Base-Backbone interact. energy: 4.799 local terms energy: -187.241844 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -532.158799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.158799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.674682 (E_RNA) where: Base-Base interactions energy: -359.909 where: short stacking energy: -153.576 Base-Backbone interact. energy: 2.008 local terms energy: -177.773484 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -833.018553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.018553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.972647 (E_RNA) where: Base-Base interactions energy: -572.587 where: short stacking energy: -254.430 Base-Backbone interact. energy: -0.794 local terms energy: -260.592022 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -79.590 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -799.637194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.637194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.354794 (E_RNA) where: Base-Base interactions energy: -543.458 where: short stacking energy: -236.742 Base-Backbone interact. energy: -0.244 local terms energy: -256.653042 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -74.043 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -766.182423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.182423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.731442 (E_RNA) where: Base-Base interactions energy: -527.908 where: short stacking energy: -211.749 Base-Backbone interact. energy: -0.470 local terms energy: -239.353405 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -65.158 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -704.823273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.823273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.557956 (E_RNA) where: Base-Base interactions energy: -480.304 where: short stacking energy: -202.540 Base-Backbone interact. energy: -0.143 local terms energy: -226.111074 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -63.312 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: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -671.091655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.091655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.004061 (E_RNA) where: Base-Base interactions energy: -468.294 where: short stacking energy: -195.951 Base-Backbone interact. energy: -0.545 local terms energy: -203.165558 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -42.894 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: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -642.632200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.632200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.541009 (E_RNA) where: Base-Base interactions energy: -425.756 where: short stacking energy: -195.150 Base-Backbone interact. energy: -1.753 local terms energy: -216.031990 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -46.558 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -59.214 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: 260 Temperature: 1.200000 Total energy: -611.615945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.615945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.194811 (E_RNA) where: Base-Base interactions energy: -411.673 where: short stacking energy: -175.532 Base-Backbone interact. energy: -1.037 local terms energy: -199.485429 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -606.925468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.925468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.104723 (E_RNA) where: Base-Base interactions energy: -394.586 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.130 local terms energy: -213.389482 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -617.840302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.840302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.281586 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -178.831 Base-Backbone interact. energy: -3.453 local terms energy: -202.521100 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -58.171 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: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -568.521251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.521251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.888043 (E_RNA) where: Base-Base interactions energy: -380.918 where: short stacking energy: -148.836 Base-Backbone interact. energy: -1.490 local terms energy: -188.479957 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -39.320 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: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -836.996617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.996617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.626357 (E_RNA) where: Base-Base interactions energy: -586.491 where: short stacking energy: -258.386 Base-Backbone interact. energy: -0.947 local terms energy: -250.188191 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -81.241 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: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -790.063049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.063049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.325243 (E_RNA) where: Base-Base interactions energy: -542.995 where: short stacking energy: -236.290 Base-Backbone interact. energy: -0.464 local terms energy: -246.866162 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -69.178 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -773.792171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.792171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.767358 (E_RNA) where: Base-Base interactions energy: -530.116 where: short stacking energy: -232.472 Base-Backbone interact. energy: 0.738 local terms energy: -245.389229 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -69.277 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: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -707.902313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.902313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.121814 (E_RNA) where: Base-Base interactions energy: -484.448 where: short stacking energy: -215.456 Base-Backbone interact. energy: -1.731 local terms energy: -223.943061 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -53.178 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: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -670.585642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.585642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.370609 (E_RNA) where: Base-Base interactions energy: -457.578 where: short stacking energy: -182.624 Base-Backbone interact. energy: -0.403 local terms energy: -214.390292 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -58.319 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -651.978143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.978143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.717623 (E_RNA) where: Base-Base interactions energy: -430.306 where: short stacking energy: -192.316 Base-Backbone interact. energy: 0.119 local terms energy: -222.530871 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -64.255 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: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -636.015856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.015856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.415149 (E_RNA) where: Base-Base interactions energy: -415.924 where: short stacking energy: -175.922 Base-Backbone interact. energy: -0.510 local terms energy: -220.981912 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -52.809 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: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -629.598143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.598143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.611339 (E_RNA) where: Base-Base interactions energy: -410.649 where: short stacking energy: -182.764 Base-Backbone interact. energy: -0.526 local terms energy: -219.436236 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -54.698 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: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -589.106376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.106376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.597345 (E_RNA) where: Base-Base interactions energy: -398.409 where: short stacking energy: -171.254 Base-Backbone interact. energy: 0.082 local terms energy: -191.270425 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -46.532 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: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -568.591685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.591685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.601011 (E_RNA) where: Base-Base interactions energy: -409.022 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.415 local terms energy: -160.164176 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -38.906 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: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -836.880278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.880278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.775375 (E_RNA) where: Base-Base interactions energy: -583.014 where: short stacking energy: -253.667 Base-Backbone interact. energy: 0.200 local terms energy: -254.960739 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -77.776 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: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -797.869625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.869625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.799391 (E_RNA) where: Base-Base interactions energy: -546.653 where: short stacking energy: -222.730 Base-Backbone interact. energy: -0.742 local terms energy: -252.404032 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -72.601 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: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -784.653910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.653910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.907247 (E_RNA) where: Base-Base interactions energy: -535.813 where: short stacking energy: -225.502 Base-Backbone interact. energy: -0.768 local terms energy: -248.326823 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -75.876 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -718.388859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.388859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.223737 (E_RNA) where: Base-Base interactions energy: -494.228 where: short stacking energy: -187.207 Base-Backbone interact. energy: -1.503 local terms energy: -224.492443 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -59.317 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: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -688.814849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.814849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.451871 (E_RNA) where: Base-Base interactions energy: -476.994 where: short stacking energy: -211.138 Base-Backbone interact. energy: 0.638 local terms energy: -214.095932 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -59.920 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -639.473038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.473038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.291398 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -186.301 Base-Backbone interact. energy: -0.063 local terms energy: -209.329486 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -55.054 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -632.122841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.122841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.825989 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -173.819 Base-Backbone interact. energy: 1.161 local terms energy: -209.646878 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -55.672 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: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -622.533285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.533285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.063441 (E_RNA) where: Base-Base interactions energy: -408.783 where: short stacking energy: -172.509 Base-Backbone interact. energy: -1.033 local terms energy: -213.247750 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -572.592266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.592266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.864440 (E_RNA) where: Base-Base interactions energy: -374.751 where: short stacking energy: -163.542 Base-Backbone interact. energy: 0.708 local terms energy: -199.821422 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -52.367 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: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -581.192920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.906568 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -167.765 Base-Backbone interact. energy: -1.053 local terms energy: -177.474690 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -39.427 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: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -818.448614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.448614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.660798 (E_RNA) where: Base-Base interactions energy: -555.652 where: short stacking energy: -242.851 Base-Backbone interact. energy: -0.649 local terms energy: -263.359098 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -78.618 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: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -791.135195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.135195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.240663 (E_RNA) where: Base-Base interactions energy: -550.702 where: short stacking energy: -237.995 Base-Backbone interact. energy: -0.150 local terms energy: -241.389022 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -74.511 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -778.484737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.484737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.344338 (E_RNA) where: Base-Base interactions energy: -538.138 where: short stacking energy: -231.071 Base-Backbone interact. energy: -0.876 local terms energy: -240.330308 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -72.782 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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -724.172283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.172283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.985898 (E_RNA) where: Base-Base interactions energy: -490.312 where: short stacking energy: -204.981 Base-Backbone interact. energy: -1.497 local terms energy: -233.176952 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -58.364 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -686.183099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.183099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.887737 (E_RNA) where: Base-Base interactions energy: -459.957 where: short stacking energy: -180.235 Base-Backbone interact. energy: -0.422 local terms energy: -226.508516 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -54.288 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: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -647.101293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.101293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.834096 (E_RNA) where: Base-Base interactions energy: -426.218 where: short stacking energy: -190.793 Base-Backbone interact. energy: -2.358 local terms energy: -219.258075 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -58.939 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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -622.816985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.816985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.026803 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -190.576 Base-Backbone interact. energy: -0.265 local terms energy: -200.008643 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -54.897 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: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -593.314681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.066638 (E_RNA) where: Base-Base interactions energy: -397.326 where: short stacking energy: -170.941 Base-Backbone interact. energy: -1.146 local terms energy: -195.595172 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -47.860 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: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -590.807501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.807501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.673497 (E_RNA) where: Base-Base interactions energy: -398.511 where: short stacking energy: -154.350 Base-Backbone interact. energy: -1.417 local terms energy: -191.745285 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -42.587 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: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -579.244875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.244875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.506232 (E_RNA) where: Base-Base interactions energy: -398.691 where: short stacking energy: -174.162 Base-Backbone interact. energy: -1.164 local terms energy: -179.651247 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -47.408 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: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -829.677595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.677595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.505017 (E_RNA) where: Base-Base interactions energy: -560.853 where: short stacking energy: -243.247 Base-Backbone interact. energy: -1.586 local terms energy: -268.066151 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -71.717 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -815.937037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.937037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.336030 (E_RNA) where: Base-Base interactions energy: -553.586 where: short stacking energy: -225.002 Base-Backbone interact. energy: -0.118 local terms energy: -262.631659 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -67.100 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -779.655777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.655777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.904732 (E_RNA) where: Base-Base interactions energy: -528.168 where: short stacking energy: -216.830 Base-Backbone interact. energy: -0.450 local terms energy: -251.287252 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -64.521 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -721.611079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.611079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.734392 (E_RNA) where: Base-Base interactions energy: -491.841 where: short stacking energy: -223.298 Base-Backbone interact. energy: -0.742 local terms energy: -229.151187 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -64.577 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -670.861413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.861413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.527988 (E_RNA) where: Base-Base interactions energy: -439.914 where: short stacking energy: -206.772 Base-Backbone interact. energy: -0.841 local terms energy: -230.772565 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -64.044 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: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -685.067302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.067302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.207298 (E_RNA) where: Base-Base interactions energy: -467.413 where: short stacking energy: -191.119 Base-Backbone interact. energy: 2.134 local terms energy: -220.928260 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -57.291 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: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -688.159864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.159864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.696715 (E_RNA) where: Base-Base interactions energy: -467.531 where: short stacking energy: -196.636 Base-Backbone interact. energy: -0.411 local terms energy: -220.754764 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -57.060 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: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -611.295007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.295007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.045711 (E_RNA) where: Base-Base interactions energy: -407.535 where: short stacking energy: -181.497 Base-Backbone interact. energy: 0.763 local terms energy: -205.273993 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -50.813 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: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -603.674333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.674333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.481634 (E_RNA) where: Base-Base interactions energy: -413.613 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.402 local terms energy: -190.467087 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -50.803 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: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -579.434720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.434720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.011829 (E_RNA) where: Base-Base interactions energy: -384.388 where: short stacking energy: -162.018 Base-Backbone interact. energy: -1.386 local terms energy: -194.238026 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -830.504294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.504294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.414665 (E_RNA) where: Base-Base interactions energy: -574.700 where: short stacking energy: -248.054 Base-Backbone interact. energy: -0.624 local terms energy: -256.091105 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -79.071 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: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -809.484502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.484502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.388707 (E_RNA) where: Base-Base interactions energy: -553.926 where: short stacking energy: -240.951 Base-Backbone interact. energy: -1.443 local terms energy: -256.019302 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -79.592 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -768.602757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.602757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.841671 (E_RNA) where: Base-Base interactions energy: -526.023 where: short stacking energy: -222.789 Base-Backbone interact. energy: -0.793 local terms energy: -242.025734 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -66.413 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -710.367372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.367372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.910619 (E_RNA) where: Base-Base interactions energy: -475.667 where: short stacking energy: -208.130 Base-Backbone interact. energy: -0.752 local terms energy: -236.492515 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -65.317 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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -677.455418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.455418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.158536 (E_RNA) where: Base-Base interactions energy: -448.238 where: short stacking energy: -213.828 Base-Backbone interact. energy: 0.036 local terms energy: -230.956723 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -67.468 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: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -697.282627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.282627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.132640 (E_RNA) where: Base-Base interactions energy: -475.965 where: short stacking energy: -202.411 Base-Backbone interact. energy: 1.463 local terms energy: -223.630835 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -64.985 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: 265 Temperature: 1.200000 Total energy: -659.923685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.923685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.659691 (E_RNA) where: Base-Base interactions energy: -454.902 where: short stacking energy: -194.589 Base-Backbone interact. energy: 1.146 local terms energy: -206.903738 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -56.340 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -597.119072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.119072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.789908 (E_RNA) where: Base-Base interactions energy: -393.810 where: short stacking energy: -166.899 Base-Backbone interact. energy: 3.109 local terms energy: -207.089467 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -47.112 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: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -617.096980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.096980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.244644 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -178.835 Base-Backbone interact. energy: -0.125 local terms energy: -210.739815 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -576.939953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.939953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.540143 (E_RNA) where: Base-Base interactions energy: -392.694 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.601 local terms energy: -184.245492 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -46.979 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: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -850.462032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.462032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.257312 (E_RNA) where: Base-Base interactions energy: -578.804 where: short stacking energy: -246.813 Base-Backbone interact. energy: -0.795 local terms energy: -271.658742 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -75.494 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -805.009797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.009797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.447750 (E_RNA) where: Base-Base interactions energy: -534.424 where: short stacking energy: -227.290 Base-Backbone interact. energy: -0.742 local terms energy: -270.281932 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -75.739 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -780.212454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.212454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.452646 (E_RNA) where: Base-Base interactions energy: -535.270 where: short stacking energy: -228.125 Base-Backbone interact. energy: -0.259 local terms energy: -244.923473 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -67.225 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -690.867439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.867439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.305387 (E_RNA) where: Base-Base interactions energy: -455.564 where: short stacking energy: -201.042 Base-Backbone interact. energy: -1.263 local terms energy: -237.478466 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -59.314 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -710.341586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.341586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.277882 (E_RNA) where: Base-Base interactions energy: -495.008 where: short stacking energy: -200.411 Base-Backbone interact. energy: -1.114 local terms energy: -215.155807 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -660.952574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.952574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.705169 (E_RNA) where: Base-Base interactions energy: -433.882 where: short stacking energy: -193.602 Base-Backbone interact. energy: -0.916 local terms energy: -226.907075 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -50.497 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -63.261 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -636.953062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.953062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.599950 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -185.152 Base-Backbone interact. energy: 0.115 local terms energy: -215.910531 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -54.448 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -613.967623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.967623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.392066 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.873 local terms energy: -204.697267 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -50.064 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: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -614.585161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.585161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.690301 (E_RNA) where: Base-Base interactions energy: -429.236 where: short stacking energy: -184.902 Base-Backbone interact. energy: -0.890 local terms energy: -185.564240 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -58.281 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -574.998362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.742625 (E_RNA) where: Base-Base interactions energy: -398.372 where: short stacking energy: -174.152 Base-Backbone interact. energy: 1.270 local terms energy: -178.640368 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -847.524709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.524709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.704243 (E_RNA) where: Base-Base interactions energy: -590.314 where: short stacking energy: -245.991 Base-Backbone interact. energy: 0.163 local terms energy: -257.553237 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -57.827 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -79.240 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -798.062714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.062714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.651667 (E_RNA) where: Base-Base interactions energy: -539.785 where: short stacking energy: -234.232 Base-Backbone interact. energy: 0.382 local terms energy: -259.248821 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -74.780 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -776.548371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.548371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.830030 (E_RNA) where: Base-Base interactions energy: -547.896 where: short stacking energy: -228.093 Base-Backbone interact. energy: -2.308 local terms energy: -226.626124 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -68.647 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -714.211560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.211560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.253069 (E_RNA) where: Base-Base interactions energy: -494.144 where: short stacking energy: -210.659 Base-Backbone interact. energy: -1.077 local terms energy: -222.031917 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -62.275 Dist. restrs. and SS energy: 3.042 (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: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -693.658292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.658292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.679133 (E_RNA) where: Base-Base interactions energy: -468.812 where: short stacking energy: -209.846 Base-Backbone interact. energy: -0.436 local terms energy: -225.430754 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -60.509 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: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -641.949115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.949115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.492765 (E_RNA) where: Base-Base interactions energy: -425.367 where: short stacking energy: -183.303 Base-Backbone interact. energy: -0.866 local terms energy: -216.260208 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -56.643 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: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -618.193531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.193531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.671292 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -175.120 Base-Backbone interact. energy: 1.165 local terms energy: -197.561653 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -44.620 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: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -615.147183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.147183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.791352 (E_RNA) where: Base-Base interactions energy: -410.274 where: short stacking energy: -185.916 Base-Backbone interact. energy: -1.837 local terms energy: -205.680648 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -49.215 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: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -592.555131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.555131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.873292 (E_RNA) where: Base-Base interactions energy: -398.508 where: short stacking energy: -163.344 Base-Backbone interact. energy: 2.835 local terms energy: -198.200366 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -51.059 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: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -574.740263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.740263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.370740 (E_RNA) where: Base-Base interactions energy: -386.909 where: short stacking energy: -155.340 Base-Backbone interact. energy: -1.107 local terms energy: -187.354605 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -43.951 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: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -844.574503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.574503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.757225 (E_RNA) where: Base-Base interactions energy: -579.636 where: short stacking energy: -244.041 Base-Backbone interact. energy: -2.200 local terms energy: -262.921808 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -81.986 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -801.767799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.767799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.748214 (E_RNA) where: Base-Base interactions energy: -557.937 where: short stacking energy: -243.025 Base-Backbone interact. energy: -1.312 local terms energy: -243.499389 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -74.014 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: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -739.147202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.147202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.799352 (E_RNA) where: Base-Base interactions energy: -483.740 where: short stacking energy: -207.386 Base-Backbone interact. energy: -0.362 local terms energy: -255.697000 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -69.677 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: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -765.432575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.432575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.626925 (E_RNA) where: Base-Base interactions energy: -523.914 where: short stacking energy: -229.603 Base-Backbone interact. energy: -1.902 local terms energy: -240.810285 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -71.776 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: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -646.229248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.229248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.323488 (E_RNA) where: Base-Base interactions energy: -429.817 where: short stacking energy: -185.832 Base-Backbone interact. energy: -0.658 local terms energy: -217.848142 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -57.054 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: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -673.266422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.266422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.853969 (E_RNA) where: Base-Base interactions energy: -460.638 where: short stacking energy: -188.585 Base-Backbone interact. energy: 1.754 local terms energy: -215.970884 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -57.226 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: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -614.845635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.845635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.807322 (E_RNA) where: Base-Base interactions energy: -402.472 where: short stacking energy: -181.718 Base-Backbone interact. energy: -0.370 local terms energy: -212.965211 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -598.024612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.024612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.339668 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -175.510 Base-Backbone interact. energy: 0.394 local terms energy: -182.454829 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -574.104755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.104755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.051096 (E_RNA) where: Base-Base interactions energy: -395.732 where: short stacking energy: -169.584 Base-Backbone interact. energy: -1.054 local terms energy: -178.264635 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -46.719 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: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -560.519348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.519348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.052473 (E_RNA) where: Base-Base interactions energy: -372.827 where: short stacking energy: -163.869 Base-Backbone interact. energy: 0.946 local terms energy: -190.171251 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -41.473 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: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -842.523163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.523163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.294393 (E_RNA) where: Base-Base interactions energy: -571.130 where: short stacking energy: -241.781 Base-Backbone interact. energy: -0.478 local terms energy: -271.687247 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -74.583 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: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -807.692037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.692037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.976095 (E_RNA) where: Base-Base interactions energy: -550.206 where: short stacking energy: -242.556 Base-Backbone interact. energy: -0.120 local terms energy: -257.649581 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -72.203 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -718.440076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.440076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.455196 (E_RNA) where: Base-Base interactions energy: -471.789 where: short stacking energy: -215.540 Base-Backbone interact. energy: -0.488 local terms energy: -247.178513 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -68.419 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -770.088882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.088882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.583375 (E_RNA) where: Base-Base interactions energy: -529.145 where: short stacking energy: -223.491 Base-Backbone interact. energy: -0.006 local terms energy: -242.432391 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -69.421 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: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -647.020056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.020056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.213367 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -188.934 Base-Backbone interact. energy: -1.181 local terms energy: -218.754376 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -63.821 Dist. restrs. and SS energy: 2.193 (S_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: 269 Temperature: 1.150000 Total energy: -662.503789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.503789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.873787 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -189.928 Base-Backbone interact. energy: -1.002 local terms energy: -234.049096 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -61.515 Dist. restrs. and SS energy: 2.370 (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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -622.474795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.474795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.561172 (E_RNA) where: Base-Base interactions energy: -404.592 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.554 local terms energy: -218.415338 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -47.168 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: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -615.263130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.263130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.546673 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -186.882 Base-Backbone interact. energy: -0.664 local terms energy: -206.216533 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -51.880 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: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -608.784716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.784716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.699320 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -181.731 Base-Backbone interact. energy: 0.730 local terms energy: -197.243513 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -46.362 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: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -552.075812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.075812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.432278 (E_RNA) where: Base-Base interactions energy: -357.957 where: short stacking energy: -152.214 Base-Backbone interact. energy: 2.553 local terms energy: -200.029113 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -839.225268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.225268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.757414 (E_RNA) where: Base-Base interactions energy: -566.638 where: short stacking energy: -240.294 Base-Backbone interact. energy: -0.608 local terms energy: -273.511202 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -78.207 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: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -807.463372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.463372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.965345 (E_RNA) where: Base-Base interactions energy: -555.415 where: short stacking energy: -233.129 Base-Backbone interact. energy: 0.129 local terms energy: -253.679816 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -74.250 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: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -780.139776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.139776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.537862 (E_RNA) where: Base-Base interactions energy: -520.292 where: short stacking energy: -230.604 Base-Backbone interact. energy: -0.648 local terms energy: -259.597850 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -76.565 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: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -704.516066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.516066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.728636 (E_RNA) where: Base-Base interactions energy: -476.725 where: short stacking energy: -210.443 Base-Backbone interact. energy: -0.147 local terms energy: -228.855874 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -663.256112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.256112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.269835 (E_RNA) where: Base-Base interactions energy: -437.487 where: short stacking energy: -201.747 Base-Backbone interact. energy: -1.044 local terms energy: -225.738248 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -667.813549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.813549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.692360 (E_RNA) where: Base-Base interactions energy: -446.326 where: short stacking energy: -196.930 Base-Backbone interact. energy: -0.153 local terms energy: -223.213603 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -63.598 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: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -631.044266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.044266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.530475 (E_RNA) where: Base-Base interactions energy: -422.983 where: short stacking energy: -176.971 Base-Backbone interact. energy: 0.576 local terms energy: -211.122872 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -53.419 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -642.249775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.249775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.350607 (E_RNA) where: Base-Base interactions energy: -434.124 where: short stacking energy: -190.339 Base-Backbone interact. energy: -0.635 local terms energy: -208.591969 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -56.328 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: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -598.558446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.558446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.339352 (E_RNA) where: Base-Base interactions energy: -408.322 where: short stacking energy: -174.128 Base-Backbone interact. energy: -0.851 local terms energy: -191.166401 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -48.212 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: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -579.205949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.205949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.875710 (E_RNA) where: Base-Base interactions energy: -398.742 where: short stacking energy: -166.431 Base-Backbone interact. energy: -1.901 local terms energy: -180.232556 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.510 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: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -839.069927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.069927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.663640 (E_RNA) where: Base-Base interactions energy: -578.375 where: short stacking energy: -243.318 Base-Backbone interact. energy: -1.177 local terms energy: -260.111749 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -80.842 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: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -793.355716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.355716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.204343 (E_RNA) where: Base-Base interactions energy: -543.291 where: short stacking energy: -229.850 Base-Backbone interact. energy: -0.795 local terms energy: -250.118911 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -71.224 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: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -799.204811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.204811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.337081 (E_RNA) where: Base-Base interactions energy: -544.569 where: short stacking energy: -213.874 Base-Backbone interact. energy: -0.347 local terms energy: -255.421313 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -73.432 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: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -700.176437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.176437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.177433 (E_RNA) where: Base-Base interactions energy: -471.935 where: short stacking energy: -213.366 Base-Backbone interact. energy: -0.955 local terms energy: -229.286996 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -60.013 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: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -679.269705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.269705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.397537 (E_RNA) where: Base-Base interactions energy: -456.573 where: short stacking energy: -196.801 Base-Backbone interact. energy: -0.227 local terms energy: -224.598010 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -63.809 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: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -643.902693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.902693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.138370 (E_RNA) where: Base-Base interactions energy: -437.670 where: short stacking energy: -197.490 Base-Backbone interact. energy: -1.103 local terms energy: -206.365146 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -54.702 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: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -641.152256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.152256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.774435 (E_RNA) where: Base-Base interactions energy: -418.887 where: short stacking energy: -180.063 Base-Backbone interact. energy: 1.251 local terms energy: -225.138968 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -57.543 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: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -612.710740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.710740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.092236 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -187.251 Base-Backbone interact. energy: -0.314 local terms energy: -203.453424 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 1.381 (S_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: 271 Temperature: 1.300000 Total energy: -589.497182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.497182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.636445 (E_RNA) where: Base-Base interactions energy: -407.393 where: short stacking energy: -167.139 Base-Backbone interact. energy: 4.509 local terms energy: -187.752185 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -40.967 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: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -556.785070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.785070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.543911 (E_RNA) where: Base-Base interactions energy: -384.190 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.432 local terms energy: -173.921985 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -43.177 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: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -847.289209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.289209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.813898 (E_RNA) where: Base-Base interactions energy: -588.296 where: short stacking energy: -251.079 Base-Backbone interact. energy: -1.275 local terms energy: -258.243563 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -75.922 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: 272 Temperature: 0.950000 Total energy: -799.459403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.459403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.852937 (E_RNA) where: Base-Base interactions energy: -534.657 where: short stacking energy: -235.342 Base-Backbone interact. energy: 0.081 local terms energy: -266.276865 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -76.897 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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -776.701489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.701489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.258814 (E_RNA) where: Base-Base interactions energy: -530.098 where: short stacking energy: -218.661 Base-Backbone interact. energy: -1.126 local terms energy: -247.035143 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -73.806 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: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -720.390258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.390258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.746375 (E_RNA) where: Base-Base interactions energy: -494.204 where: short stacking energy: -201.586 Base-Backbone interact. energy: -0.971 local terms energy: -226.571059 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -57.212 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: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -680.142927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.142927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.922617 (E_RNA) where: Base-Base interactions energy: -443.035 where: short stacking energy: -190.103 Base-Backbone interact. energy: -0.286 local terms energy: -237.601387 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -63.332 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -640.650799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.650799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.107036 (E_RNA) where: Base-Base interactions energy: -420.804 where: short stacking energy: -183.429 Base-Backbone interact. energy: -0.906 local terms energy: -219.396832 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -626.147286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.147286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.872075 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -186.377 Base-Backbone interact. energy: -0.852 local terms energy: -204.899320 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -52.663 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: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -616.041187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.041187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.676198 (E_RNA) where: Base-Base interactions energy: -399.243 where: short stacking energy: -174.381 Base-Backbone interact. energy: 2.595 local terms energy: -220.027778 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -51.436 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: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -599.372916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.372916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.868013 (E_RNA) where: Base-Base interactions energy: -395.256 where: short stacking energy: -173.617 Base-Backbone interact. energy: 1.671 local terms energy: -207.283021 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -59.239 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: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -577.389513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.389513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.565678 (E_RNA) where: Base-Base interactions energy: -381.724 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.732 local terms energy: -196.109284 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -838.285984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.285984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.305889 (E_RNA) where: Base-Base interactions energy: -578.875 where: short stacking energy: -247.415 Base-Backbone interact. energy: -0.239 local terms energy: -260.191246 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -74.293 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: 273 Temperature: 0.950000 Total energy: -807.207059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.207059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.318854 (E_RNA) where: Base-Base interactions energy: -554.523 where: short stacking energy: -244.050 Base-Backbone interact. energy: -1.721 local terms energy: -253.074355 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -77.286 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: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -783.656123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.656123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.634420 (E_RNA) where: Base-Base interactions energy: -542.122 where: short stacking energy: -236.909 Base-Backbone interact. energy: 1.918 local terms energy: -245.429757 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -78.848 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: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -710.780730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.780730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.866291 (E_RNA) where: Base-Base interactions energy: -496.578 where: short stacking energy: -200.993 Base-Backbone interact. energy: -0.212 local terms energy: -215.076093 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -56.291 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: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -647.745226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.745226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.848680 (E_RNA) where: Base-Base interactions energy: -431.118 where: short stacking energy: -188.878 Base-Backbone interact. energy: -0.640 local terms energy: -218.090781 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -55.067 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: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -637.386061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.386061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.089326 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -188.479 Base-Backbone interact. energy: 0.228 local terms energy: -209.300406 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -52.329 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: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -632.556613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.556613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.836228 (E_RNA) where: Base-Base interactions energy: -432.136 where: short stacking energy: -193.994 Base-Backbone interact. energy: -0.889 local terms energy: -201.811687 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -601.438432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.438432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.887368 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -173.812 Base-Backbone interact. energy: -0.951 local terms energy: -201.361858 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -585.602180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.602180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.944051 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.055 local terms energy: -190.616763 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -41.324 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: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -581.125254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.125254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.051658 (E_RNA) where: Base-Base interactions energy: -398.191 where: short stacking energy: -165.005 Base-Backbone interact. energy: -2.082 local terms energy: -181.779401 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -49.555 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: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -817.771121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.771121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.115418 (E_RNA) where: Base-Base interactions energy: -560.419 where: short stacking energy: -234.372 Base-Backbone interact. energy: -0.706 local terms energy: -257.990495 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -74.479 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: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -819.059928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.059928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.693908 (E_RNA) where: Base-Base interactions energy: -568.071 where: short stacking energy: -234.715 Base-Backbone interact. energy: -0.336 local terms energy: -251.286939 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -75.521 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -797.120477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.120477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.202024 (E_RNA) where: Base-Base interactions energy: -552.198 where: short stacking energy: -240.399 Base-Backbone interact. energy: -0.020 local terms energy: -246.983947 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -77.062 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: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -709.504336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.504336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.806655 (E_RNA) where: Base-Base interactions energy: -470.965 where: short stacking energy: -208.072 Base-Backbone interact. energy: -1.112 local terms energy: -239.729372 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -54.559 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: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -746.008882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.008882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.371098 (E_RNA) where: Base-Base interactions energy: -503.252 where: short stacking energy: -212.949 Base-Backbone interact. energy: -1.579 local terms energy: -241.540330 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -70.998 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: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -652.098870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.098870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.501603 (E_RNA) where: Base-Base interactions energy: -437.772 where: short stacking energy: -181.987 Base-Backbone interact. energy: -0.205 local terms energy: -214.524323 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -636.984955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.984955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.229896 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -192.914 Base-Backbone interact. energy: 2.430 local terms energy: -219.125659 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -54.451 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: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -617.309882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.309882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.272036 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -191.446 Base-Backbone interact. energy: -0.466 local terms energy: -191.796055 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -584.471728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.471728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.864292 (E_RNA) where: Base-Base interactions energy: -390.496 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.385 local terms energy: -194.983495 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -42.549 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: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -581.545397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.008698 (E_RNA) where: Base-Base interactions energy: -382.356 where: short stacking energy: -177.373 Base-Backbone interact. energy: -0.964 local terms energy: -199.687926 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -55.720 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: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -841.332606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.332606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.756607 (E_RNA) where: Base-Base interactions energy: -571.607 where: short stacking energy: -243.567 Base-Backbone interact. energy: -0.016 local terms energy: -271.132910 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -76.662 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: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -835.336788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.336788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.954676 (E_RNA) where: Base-Base interactions energy: -573.415 where: short stacking energy: -243.815 Base-Backbone interact. energy: -1.632 local terms energy: -260.907517 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -75.306 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -784.356305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.356305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.620796 (E_RNA) where: Base-Base interactions energy: -541.175 where: short stacking energy: -235.861 Base-Backbone interact. energy: -1.777 local terms energy: -241.668727 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -69.491 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -755.546131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.546131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.662798 (E_RNA) where: Base-Base interactions energy: -520.504 where: short stacking energy: -222.113 Base-Backbone interact. energy: -1.396 local terms energy: -234.763386 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -63.974 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: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -692.465212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.465212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.902099 (E_RNA) where: Base-Base interactions energy: -458.207 where: short stacking energy: -201.391 Base-Backbone interact. energy: -0.314 local terms energy: -234.381332 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -66.302 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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -648.283053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.283053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.084962 (E_RNA) where: Base-Base interactions energy: -437.128 where: short stacking energy: -187.800 Base-Backbone interact. energy: -1.588 local terms energy: -210.369019 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -626.579896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.579896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.271822 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -187.983 Base-Backbone interact. energy: -0.301 local terms energy: -212.894883 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -46.492 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: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -602.642922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.642922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.189373 (E_RNA) where: Base-Base interactions energy: -410.588 where: short stacking energy: -170.032 Base-Backbone interact. energy: -2.246 local terms energy: -190.354854 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -46.475 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: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -598.964052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.964052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.942354 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -169.887 Base-Backbone interact. energy: -1.259 local terms energy: -187.877325 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -586.482270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.482270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.471378 (E_RNA) where: Base-Base interactions energy: -396.117 where: short stacking energy: -167.634 Base-Backbone interact. energy: 0.556 local terms energy: -191.910899 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -839.666352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.666352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.085268 (E_RNA) where: Base-Base interactions energy: -574.578 where: short stacking energy: -250.763 Base-Backbone interact. energy: -1.830 local terms energy: -263.677171 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -77.367 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -824.347232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.347232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.881416 (E_RNA) where: Base-Base interactions energy: -562.802 where: short stacking energy: -236.499 Base-Backbone interact. energy: -0.465 local terms energy: -262.614840 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -72.652 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: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -770.228424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.228424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.224088 (E_RNA) where: Base-Base interactions energy: -538.382 where: short stacking energy: -231.291 Base-Backbone interact. energy: -0.855 local terms energy: -231.986944 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -68.111 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: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -727.502438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.502438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.327596 (E_RNA) where: Base-Base interactions energy: -506.333 where: short stacking energy: -197.823 Base-Backbone interact. energy: 0.436 local terms energy: -222.430815 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -57.989 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -677.981897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.981897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.277426 (E_RNA) where: Base-Base interactions energy: -446.168 where: short stacking energy: -183.999 Base-Backbone interact. energy: -0.424 local terms energy: -231.685360 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -661.574281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.574281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.270874 (E_RNA) where: Base-Base interactions energy: -446.890 where: short stacking energy: -194.687 Base-Backbone interact. energy: 0.572 local terms energy: -217.952752 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -60.642 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: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -619.303539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.303539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.097817 (E_RNA) where: Base-Base interactions energy: -404.150 where: short stacking energy: -186.318 Base-Backbone interact. energy: -0.776 local terms energy: -215.171508 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -605.024424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.024424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.985688 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -180.550 Base-Backbone interact. energy: -0.336 local terms energy: -198.251383 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -598.260491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.260491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.164695 (E_RNA) where: Base-Base interactions energy: -405.346 where: short stacking energy: -178.987 Base-Backbone interact. energy: 0.657 local terms energy: -195.475321 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -583.454845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.454845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.978881 (E_RNA) where: Base-Base interactions energy: -395.560 where: short stacking energy: -176.366 Base-Backbone interact. energy: 0.281 local terms energy: -189.699998 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -53.539 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: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -841.283375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.283375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.578838 (E_RNA) where: Base-Base interactions energy: -570.665 where: short stacking energy: -240.391 Base-Backbone interact. energy: -0.781 local terms energy: -270.133128 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -77.083 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -792.676425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.676425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.106204 (E_RNA) where: Base-Base interactions energy: -538.555 where: short stacking energy: -229.680 Base-Backbone interact. energy: -1.971 local terms energy: -253.580708 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -78.031 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: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -784.266299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.266299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.030540 (E_RNA) where: Base-Base interactions energy: -544.341 where: short stacking energy: -229.252 Base-Backbone interact. energy: -0.571 local terms energy: -241.118783 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -73.373 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: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -754.318231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.318231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.453718 (E_RNA) where: Base-Base interactions energy: -516.664 where: short stacking energy: -206.770 Base-Backbone interact. energy: -1.167 local terms energy: -237.622298 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -64.071 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: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -668.417520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.417520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.911462 (E_RNA) where: Base-Base interactions energy: -450.227 where: short stacking energy: -182.634 Base-Backbone interact. energy: -0.767 local terms energy: -218.916949 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -50.464 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: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -654.285413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.285413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.748087 (E_RNA) where: Base-Base interactions energy: -438.255 where: short stacking energy: -187.162 Base-Backbone interact. energy: -0.244 local terms energy: -216.249615 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -58.490 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -635.564139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.564139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.726828 (E_RNA) where: Base-Base interactions energy: -423.878 where: short stacking energy: -193.531 Base-Backbone interact. energy: 0.178 local terms energy: -213.026144 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -613.295282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.295282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.707086 (E_RNA) where: Base-Base interactions energy: -410.971 where: short stacking energy: -178.009 Base-Backbone interact. energy: -1.092 local terms energy: -201.644297 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -54.013 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -589.506772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.506772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.053496 (E_RNA) where: Base-Base interactions energy: -403.983 where: short stacking energy: -179.322 Base-Backbone interact. energy: 0.120 local terms energy: -187.190687 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -52.789 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: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -581.001493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.001493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.815341 (E_RNA) where: Base-Base interactions energy: -394.486 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.877 local terms energy: -186.451636 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -49.755 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: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -836.061318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.061318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.579046 (E_RNA) where: Base-Base interactions energy: -580.444 where: short stacking energy: -235.308 Base-Backbone interact. energy: -2.138 local terms energy: -253.997194 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -75.402 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -791.317702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.317702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.730500 (E_RNA) where: Base-Base interactions energy: -553.001 where: short stacking energy: -233.457 Base-Backbone interact. energy: -1.261 local terms energy: -237.468594 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -70.257 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -781.376236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.376236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.357846 (E_RNA) where: Base-Base interactions energy: -517.840 where: short stacking energy: -221.828 Base-Backbone interact. energy: -1.326 local terms energy: -263.191377 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -769.639775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.639775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.383605 (E_RNA) where: Base-Base interactions energy: -532.677 where: short stacking energy: -228.469 Base-Backbone interact. energy: -0.346 local terms energy: -237.360109 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -74.608 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -699.490308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.490308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.982227 (E_RNA) where: Base-Base interactions energy: -471.191 where: short stacking energy: -198.932 Base-Backbone interact. energy: -0.398 local terms energy: -228.393441 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -54.708 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -641.044275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.044275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.831591 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -178.756 Base-Backbone interact. energy: 0.201 local terms energy: -214.474544 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -54.090 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: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -621.201733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.201733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.134978 (E_RNA) where: Base-Base interactions energy: -414.794 where: short stacking energy: -183.582 Base-Backbone interact. energy: 5.666 local terms energy: -213.007092 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -56.787 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: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -621.087002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.087002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.183515 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.083 local terms energy: -223.691001 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -593.272430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.272430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.258446 (E_RNA) where: Base-Base interactions energy: -412.436 where: short stacking energy: -173.215 Base-Backbone interact. energy: -1.278 local terms energy: -180.544814 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -587.301081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.301081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.102198 (E_RNA) where: Base-Base interactions energy: -400.411 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.690 local terms energy: -189.001458 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -51.297 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: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -836.688249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.688249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.427399 (E_RNA) where: Base-Base interactions energy: -587.673 where: short stacking energy: -250.743 Base-Backbone interact. energy: -2.122 local terms energy: -247.632625 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -77.094 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -799.345481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.345481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.059275 (E_RNA) where: Base-Base interactions energy: -539.961 where: short stacking energy: -228.483 Base-Backbone interact. energy: -0.767 local terms energy: -260.331315 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -72.302 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -776.001512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.001512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.507040 (E_RNA) where: Base-Base interactions energy: -537.588 where: short stacking energy: -219.887 Base-Backbone interact. energy: -0.505 local terms energy: -239.414586 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -65.537 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: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -775.902073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.902073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.439811 (E_RNA) where: Base-Base interactions energy: -530.249 where: short stacking energy: -243.157 Base-Backbone interact. energy: -0.682 local terms energy: -246.508258 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -70.576 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: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -704.371770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.371770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.672772 (E_RNA) where: Base-Base interactions energy: -495.236 where: short stacking energy: -202.169 Base-Backbone interact. energy: 0.640 local terms energy: -212.076548 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: 2.301 (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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -631.982599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.982599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.849666 (E_RNA) where: Base-Base interactions energy: -413.385 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.544 local terms energy: -218.920186 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -52.228 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: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -628.786470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.786470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.630876 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -182.814 Base-Backbone interact. energy: 0.179 local terms energy: -197.383590 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -634.210000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.210000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.236344 (E_RNA) where: Base-Base interactions energy: -446.503 where: short stacking energy: -193.396 Base-Backbone interact. energy: -0.275 local terms energy: -188.457486 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -62.918 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: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -610.930560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.930560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.426030 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.486 local terms energy: -195.303595 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 2.495 (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: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -589.341929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.341929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.520675 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -167.597 Base-Backbone interact. energy: -1.323 local terms energy: -188.017940 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -45.637 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: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -839.958177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.958177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.575588 (E_RNA) where: Base-Base interactions energy: -577.688 where: short stacking energy: -245.864 Base-Backbone interact. energy: 0.148 local terms energy: -265.035511 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -78.679 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -792.958896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.958896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.308003 (E_RNA) where: Base-Base interactions energy: -542.044 where: short stacking energy: -223.985 Base-Backbone interact. energy: -0.485 local terms energy: -251.779645 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -70.743 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: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -788.968116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.968116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.735647 (E_RNA) where: Base-Base interactions energy: -537.211 where: short stacking energy: -235.235 Base-Backbone interact. energy: -0.116 local terms energy: -252.408966 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -68.652 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: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -761.228989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.228989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.404504 (E_RNA) where: Base-Base interactions energy: -523.686 where: short stacking energy: -237.399 Base-Backbone interact. energy: -0.899 local terms energy: -238.819433 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -75.326 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: 280 Temperature: 1.100000 Total energy: -717.444261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.444261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.376061 (E_RNA) where: Base-Base interactions energy: -489.447 where: short stacking energy: -200.151 Base-Backbone interact. energy: 0.260 local terms energy: -229.188572 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -62.441 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -651.681882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.681882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.017851 (E_RNA) where: Base-Base interactions energy: -441.222 where: short stacking energy: -195.953 Base-Backbone interact. energy: -0.099 local terms energy: -210.696916 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -56.424 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -630.663704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.663704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.997327 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -183.258 Base-Backbone interact. energy: -0.462 local terms energy: -209.227127 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -603.657321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.657321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.751629 (E_RNA) where: Base-Base interactions energy: -404.425 where: short stacking energy: -165.522 Base-Backbone interact. energy: -1.093 local terms energy: -200.232869 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -49.157 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: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -607.749345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.749345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.473462 (E_RNA) where: Base-Base interactions energy: -399.451 where: short stacking energy: -177.943 Base-Backbone interact. energy: 0.426 local terms energy: -210.448962 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -569.785661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.785661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.731742 (E_RNA) where: Base-Base interactions energy: -373.240 where: short stacking energy: -163.550 Base-Backbone interact. energy: 3.283 local terms energy: -200.774966 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -844.295471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.295471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.014978 (E_RNA) where: Base-Base interactions energy: -580.226 where: short stacking energy: -249.788 Base-Backbone interact. energy: -0.301 local terms energy: -266.488063 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -83.816 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -817.396632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.396632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.344862 (E_RNA) where: Base-Base interactions energy: -558.850 where: short stacking energy: -243.275 Base-Backbone interact. energy: -0.052 local terms energy: -260.442634 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -78.822 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: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -777.655960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.655960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.557539 (E_RNA) where: Base-Base interactions energy: -550.444 where: short stacking energy: -220.716 Base-Backbone interact. energy: 0.325 local terms energy: -228.438770 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -73.177 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -729.325655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.325655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.588312 (E_RNA) where: Base-Base interactions energy: -509.268 where: short stacking energy: -205.388 Base-Backbone interact. energy: -2.545 local terms energy: -219.775269 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -745.075753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.075753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.426468 (E_RNA) where: Base-Base interactions energy: -516.698 where: short stacking energy: -215.260 Base-Backbone interact. energy: -0.454 local terms energy: -229.275106 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -74.204 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: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -654.745597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.745597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.726869 (E_RNA) where: Base-Base interactions energy: -429.461 where: short stacking energy: -200.892 Base-Backbone interact. energy: 3.421 local terms energy: -229.687016 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -639.277868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.277868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.654482 (E_RNA) where: Base-Base interactions energy: -441.404 where: short stacking energy: -190.783 Base-Backbone interact. energy: -0.747 local terms energy: -198.502770 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -617.785299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.785299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.606483 (E_RNA) where: Base-Base interactions energy: -417.610 where: short stacking energy: -186.049 Base-Backbone interact. energy: -1.586 local terms energy: -199.410282 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -54.244 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: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -599.088691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.088691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.423962 (E_RNA) where: Base-Base interactions energy: -412.603 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.444 local terms energy: -187.377094 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -46.557 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: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -592.519680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.519680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584297 (E_RNA) where: Base-Base interactions energy: -390.039 where: short stacking energy: -170.573 Base-Backbone interact. energy: -1.215 local terms energy: -204.330433 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -820.395332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.395332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.027130 (E_RNA) where: Base-Base interactions energy: -571.279 where: short stacking energy: -234.864 Base-Backbone interact. energy: -0.417 local terms energy: -249.331265 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -72.008 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: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -812.450360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.450360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.413803 (E_RNA) where: Base-Base interactions energy: -571.284 where: short stacking energy: -241.396 Base-Backbone interact. energy: 0.383 local terms energy: -244.513422 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -77.161 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -779.882221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.882221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.607284 (E_RNA) where: Base-Base interactions energy: -542.131 where: short stacking energy: -227.947 Base-Backbone interact. energy: -0.090 local terms energy: -238.386456 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -67.030 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: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -739.759687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.759687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.579325 (E_RNA) where: Base-Base interactions energy: -504.309 where: short stacking energy: -218.202 Base-Backbone interact. energy: -1.521 local terms energy: -234.749677 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -59.878 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: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -719.388019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.388019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.016298 (E_RNA) where: Base-Base interactions energy: -496.733 where: short stacking energy: -200.074 Base-Backbone interact. energy: -1.225 local terms energy: -222.058003 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -66.722 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: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -666.083777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.083777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.378664 (E_RNA) where: Base-Base interactions energy: -464.438 where: short stacking energy: -204.419 Base-Backbone interact. energy: 1.109 local terms energy: -204.049739 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -60.909 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: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -627.489401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.489401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.185686 (E_RNA) where: Base-Base interactions energy: -411.180 where: short stacking energy: -184.434 Base-Backbone interact. energy: -0.215 local terms energy: -216.791232 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -57.327 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: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -616.304169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.304169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.654877 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -186.203 Base-Backbone interact. energy: -0.225 local terms energy: -197.217445 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -55.479 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: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -589.851402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.851402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.873553 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.983 local terms energy: -191.670004 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -54.454 Dist. restrs. and SS energy: 4.022 (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: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -576.224318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.224318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.536630 (E_RNA) where: Base-Base interactions energy: -392.402 where: short stacking energy: -153.977 Base-Backbone interact. energy: -1.106 local terms energy: -186.028750 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -826.364435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.364435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.170690 (E_RNA) where: Base-Base interactions energy: -561.401 where: short stacking energy: -250.432 Base-Backbone interact. energy: -0.559 local terms energy: -265.209886 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -76.586 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -793.383959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.383959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.557753 (E_RNA) where: Base-Base interactions energy: -543.848 where: short stacking energy: -215.229 Base-Backbone interact. energy: -0.080 local terms energy: -250.629614 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -65.699 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: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -798.404399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.404399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.799234 (E_RNA) where: Base-Base interactions energy: -538.041 where: short stacking energy: -228.763 Base-Backbone interact. energy: -0.616 local terms energy: -260.142744 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -74.161 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: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -751.300895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.300895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.986859 (E_RNA) where: Base-Base interactions energy: -512.491 where: short stacking energy: -211.298 Base-Backbone interact. energy: -1.333 local terms energy: -238.162358 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -741.132933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.132933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.257097 (E_RNA) where: Base-Base interactions energy: -497.105 where: short stacking energy: -199.073 Base-Backbone interact. energy: -0.723 local terms energy: -244.428589 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -65.995 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: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -651.123390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.123390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.629202 (E_RNA) where: Base-Base interactions energy: -441.433 where: short stacking energy: -169.986 Base-Backbone interact. energy: 0.175 local terms energy: -210.371694 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -48.833 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: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -625.585102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.585102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.194855 (E_RNA) where: Base-Base interactions energy: -422.489 where: short stacking energy: -184.580 Base-Backbone interact. energy: -1.921 local terms energy: -202.784605 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -48.635 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: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -603.832816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.832816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.750968 (E_RNA) where: Base-Base interactions energy: -402.839 where: short stacking energy: -169.876 Base-Backbone interact. energy: -2.397 local terms energy: -200.515068 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -590.169416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.169416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.057255 (E_RNA) where: Base-Base interactions energy: -396.219 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.541 local terms energy: -194.297638 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -53.762 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: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -569.995995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.995995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.210853 (E_RNA) where: Base-Base interactions energy: -386.748 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.402 local terms energy: -185.060136 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -827.203807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.203807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.610990 (E_RNA) where: Base-Base interactions energy: -568.483 where: short stacking energy: -255.690 Base-Backbone interact. energy: 0.027 local terms energy: -260.154894 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -79.940 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: 284 Temperature: 0.950000 Total energy: -823.232319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.232319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.804433 (E_RNA) where: Base-Base interactions energy: -560.757 where: short stacking energy: -247.663 Base-Backbone interact. energy: -1.351 local terms energy: -262.696207 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -78.984 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: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -800.091082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.091082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.086501 (E_RNA) where: Base-Base interactions energy: -549.774 where: short stacking energy: -232.758 Base-Backbone interact. energy: -0.263 local terms energy: -252.049480 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -76.320 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -712.589966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.589966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.617696 (E_RNA) where: Base-Base interactions energy: -482.838 where: short stacking energy: -207.883 Base-Backbone interact. energy: -0.741 local terms energy: -230.038923 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -60.636 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -735.427867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.427867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.136571 (E_RNA) where: Base-Base interactions energy: -517.305 where: short stacking energy: -203.191 Base-Backbone interact. energy: -1.006 local terms energy: -218.825736 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -64.386 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: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -652.058039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.058039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.215868 (E_RNA) where: Base-Base interactions energy: -456.523 where: short stacking energy: -189.750 Base-Backbone interact. energy: -0.773 local terms energy: -196.919549 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -52.539 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: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -651.569538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.569538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.934243 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -183.697 Base-Backbone interact. energy: 0.384 local terms energy: -216.664183 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -55.605 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: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -625.863921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.863921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.685120 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -183.086 Base-Backbone interact. energy: 0.572 local terms energy: -212.949295 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -58.053 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: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -601.102920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.102920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.102247 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -179.826 Base-Backbone interact. energy: -0.595 local terms energy: -209.295494 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -565.878791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.878791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.290094 (E_RNA) where: Base-Base interactions energy: -379.496 where: short stacking energy: -166.606 Base-Backbone interact. energy: 0.105 local terms energy: -187.898739 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -52.732 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -809.681221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.681221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.707901 (E_RNA) where: Base-Base interactions energy: -549.445 where: short stacking energy: -245.352 Base-Backbone interact. energy: -1.786 local terms energy: -259.477692 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -80.106 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: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -795.852399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.852399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.270501 (E_RNA) where: Base-Base interactions energy: -542.897 where: short stacking energy: -228.239 Base-Backbone interact. energy: -2.606 local terms energy: -250.767358 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -76.998 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: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -799.136461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.136461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.376828 (E_RNA) where: Base-Base interactions energy: -531.447 where: short stacking energy: -224.052 Base-Backbone interact. energy: -0.951 local terms energy: -267.979071 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -77.762 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -743.525878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.525878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.708013 (E_RNA) where: Base-Base interactions energy: -496.992 where: short stacking energy: -213.996 Base-Backbone interact. energy: -0.481 local terms energy: -247.234999 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -65.005 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: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -692.738253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.738253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.212477 (E_RNA) where: Base-Base interactions energy: -467.775 where: short stacking energy: -186.296 Base-Backbone interact. energy: -0.096 local terms energy: -225.340805 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -60.905 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: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -681.344920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.344920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.689067 (E_RNA) where: Base-Base interactions energy: -457.997 where: short stacking energy: -204.166 Base-Backbone interact. energy: -0.017 local terms energy: -223.675352 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -68.851 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: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -623.619807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.619807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.588887 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -176.065 Base-Backbone interact. energy: 3.458 local terms energy: -208.740763 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -49.113 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -616.075898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.075898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.665336 (E_RNA) where: Base-Base interactions energy: -401.757 where: short stacking energy: -172.815 Base-Backbone interact. energy: -0.374 local terms energy: -215.533645 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -53.000 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -597.919165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.919165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.818190 (E_RNA) where: Base-Base interactions energy: -396.565 where: short stacking energy: -162.022 Base-Backbone interact. energy: 0.098 local terms energy: -202.351667 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -48.101 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: 285 Temperature: 1.350000 Total energy: -574.069428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.069428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.048676 (E_RNA) where: Base-Base interactions energy: -394.286 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.985 local terms energy: -179.777415 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.378 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: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -827.410117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.410117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.306422 (E_RNA) where: Base-Base interactions energy: -570.655 where: short stacking energy: -252.338 Base-Backbone interact. energy: -1.699 local terms energy: -256.952441 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -80.317 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: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -822.867880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.867880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.674169 (E_RNA) where: Base-Base interactions energy: -572.209 where: short stacking energy: -228.266 Base-Backbone interact. energy: -0.651 local terms energy: -250.814292 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -70.750 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: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -773.403966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.403966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.484879 (E_RNA) where: Base-Base interactions energy: -524.770 where: short stacking energy: -226.341 Base-Backbone interact. energy: 0.148 local terms energy: -249.863636 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -68.529 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -764.287146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.287146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.059441 (E_RNA) where: Base-Base interactions energy: -526.397 where: short stacking energy: -220.792 Base-Backbone interact. energy: 0.270 local terms energy: -239.932240 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -71.655 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: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -686.724813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.724813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.595776 (E_RNA) where: Base-Base interactions energy: -455.014 where: short stacking energy: -200.319 Base-Backbone interact. energy: 2.231 local terms energy: -234.813278 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -61.559 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: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -704.447077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.447077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.324039 (E_RNA) where: Base-Base interactions energy: -474.884 where: short stacking energy: -202.557 Base-Backbone interact. energy: -2.226 local terms energy: -228.213922 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -64.114 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -633.577782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.577782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.119179 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -181.984 Base-Backbone interact. energy: 0.247 local terms energy: -216.865776 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -55.344 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: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -597.810810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.810810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.716674 (E_RNA) where: Base-Base interactions energy: -399.330 where: short stacking energy: -172.534 Base-Backbone interact. energy: -1.038 local terms energy: -198.348194 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -55.967 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: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -590.202628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.202628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.818334 (E_RNA) where: Base-Base interactions energy: -385.621 where: short stacking energy: -172.176 Base-Backbone interact. energy: 1.064 local terms energy: -208.261653 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 2.616 (S_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: 286 Temperature: 1.350000 Total energy: -564.623000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.623000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.410300 (E_RNA) where: Base-Base interactions energy: -378.193 where: short stacking energy: -150.277 Base-Backbone interact. energy: 0.227 local terms energy: -187.444607 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -35.081 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: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -828.052355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.052355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.316291 (E_RNA) where: Base-Base interactions energy: -572.278 where: short stacking energy: -241.967 Base-Backbone interact. energy: -1.197 local terms energy: -254.841330 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -75.598 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -782.560498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.560498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.733571 (E_RNA) where: Base-Base interactions energy: -531.400 where: short stacking energy: -226.517 Base-Backbone interact. energy: 1.462 local terms energy: -252.795390 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -76.146 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -768.395756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.395756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.456759 (E_RNA) where: Base-Base interactions energy: -522.775 where: short stacking energy: -227.027 Base-Backbone interact. energy: -1.416 local terms energy: -246.266203 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -72.550 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: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -767.238890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.238890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.146544 (E_RNA) where: Base-Base interactions energy: -531.285 where: short stacking energy: -218.953 Base-Backbone interact. energy: -1.941 local terms energy: -234.920884 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -69.838 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: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -708.209882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.209882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.711733 (E_RNA) where: Base-Base interactions energy: -481.376 where: short stacking energy: -206.257 Base-Backbone interact. energy: -0.100 local terms energy: -230.236279 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -64.187 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -669.194092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.194092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.183410 (E_RNA) where: Base-Base interactions energy: -465.304 where: short stacking energy: -211.352 Base-Backbone interact. energy: -1.003 local terms energy: -204.876070 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -61.645 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -626.264911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.264911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.253776 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -186.744 Base-Backbone interact. energy: -0.567 local terms energy: -209.711745 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -59.028 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -591.769691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.769691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.529229 (E_RNA) where: Base-Base interactions energy: -378.509 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.593 local terms energy: -213.427335 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -39.298 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: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -599.370126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.370126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.143736 (E_RNA) where: Base-Base interactions energy: -406.425 where: short stacking energy: -175.315 Base-Backbone interact. energy: -0.925 local terms energy: -192.793168 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -42.082 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: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -572.584974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.584974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.566042 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -156.101 Base-Backbone interact. energy: -1.065 local terms energy: -176.823225 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -41.659 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: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -822.246033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.246033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.039023 (E_RNA) where: Base-Base interactions energy: -558.500 where: short stacking energy: -242.491 Base-Backbone interact. energy: -0.632 local terms energy: -263.907213 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -78.305 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: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -783.810149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.810149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.221462 (E_RNA) where: Base-Base interactions energy: -542.625 where: short stacking energy: -227.654 Base-Backbone interact. energy: 0.113 local terms energy: -242.709341 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -72.603 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -791.007352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.007352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.496950 (E_RNA) where: Base-Base interactions energy: -529.655 where: short stacking energy: -226.573 Base-Backbone interact. energy: -0.452 local terms energy: -262.389918 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -76.437 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -774.311785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.311785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.069332 (E_RNA) where: Base-Base interactions energy: -538.454 where: short stacking energy: -220.216 Base-Backbone interact. energy: -0.325 local terms energy: -236.290961 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -67.679 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -710.286209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.286209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.454291 (E_RNA) where: Base-Base interactions energy: -483.641 where: short stacking energy: -206.801 Base-Backbone interact. energy: 0.201 local terms energy: -231.014766 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -66.626 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -659.367247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.367247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.926052 (E_RNA) where: Base-Base interactions energy: -450.723 where: short stacking energy: -201.750 Base-Backbone interact. energy: -0.993 local terms energy: -208.210158 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -57.055 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: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -638.153922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.153922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.937051 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -173.946 Base-Backbone interact. energy: -0.170 local terms energy: -221.558593 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -59.815 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -613.471884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.471884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.037561 (E_RNA) where: Base-Base interactions energy: -409.608 where: short stacking energy: -179.251 Base-Backbone interact. energy: 0.590 local terms energy: -205.020173 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -608.610342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.610342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.049172 (E_RNA) where: Base-Base interactions energy: -421.460 where: short stacking energy: -191.283 Base-Backbone interact. energy: -0.466 local terms energy: -187.122586 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -56.510 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -584.324208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.949937 (E_RNA) where: Base-Base interactions energy: -390.261 where: short stacking energy: -161.513 Base-Backbone interact. energy: -1.128 local terms energy: -193.561121 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -57.027 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: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -826.049538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.049538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.132178 (E_RNA) where: Base-Base interactions energy: -551.812 where: short stacking energy: -241.293 Base-Backbone interact. energy: -0.548 local terms energy: -275.771817 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -79.416 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -817.514038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.514038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.047434 (E_RNA) where: Base-Base interactions energy: -549.640 where: short stacking energy: -238.253 Base-Backbone interact. energy: -1.817 local terms energy: -266.590876 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -79.815 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: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -788.102587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.102587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.776945 (E_RNA) where: Base-Base interactions energy: -537.411 where: short stacking energy: -232.198 Base-Backbone interact. energy: 0.080 local terms energy: -251.445452 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -70.105 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -764.243013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.243013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.612633 (E_RNA) where: Base-Base interactions energy: -529.737 where: short stacking energy: -219.312 Base-Backbone interact. energy: -1.684 local terms energy: -233.191368 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -60.001 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -717.702453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.702453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.634943 (E_RNA) where: Base-Base interactions energy: -493.720 where: short stacking energy: -209.747 Base-Backbone interact. energy: 1.516 local terms energy: -226.431250 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -666.950603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.950603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.829124 (E_RNA) where: Base-Base interactions energy: -466.315 where: short stacking energy: -200.684 Base-Backbone interact. energy: -0.763 local terms energy: -201.751365 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -55.224 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: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -619.930453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.930453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.461361 (E_RNA) where: Base-Base interactions energy: -393.019 where: short stacking energy: -178.590 Base-Backbone interact. energy: -0.843 local terms energy: -226.599521 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -610.936167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.936167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.779503 (E_RNA) where: Base-Base interactions energy: -399.594 where: short stacking energy: -184.167 Base-Backbone interact. energy: -0.432 local terms energy: -212.753483 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -48.869 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: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -589.385260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.385260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.444624 (E_RNA) where: Base-Base interactions energy: -397.708 where: short stacking energy: -170.907 Base-Backbone interact. energy: -1.605 local terms energy: -192.130987 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.219 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: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -579.134632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.134632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.494836 (E_RNA) where: Base-Base interactions energy: -385.419 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.775 local terms energy: -193.301512 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -809.927171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.927171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.195682 (E_RNA) where: Base-Base interactions energy: -546.340 where: short stacking energy: -236.213 Base-Backbone interact. energy: 0.217 local terms energy: -264.072613 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -79.611 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -797.515707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.515707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.194990 (E_RNA) where: Base-Base interactions energy: -533.583 where: short stacking energy: -231.467 Base-Backbone interact. energy: -0.519 local terms energy: -264.092803 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -69.024 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: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -782.833821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.833821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.745253 (E_RNA) where: Base-Base interactions energy: -544.800 where: short stacking energy: -232.669 Base-Backbone interact. energy: 0.715 local terms energy: -239.660077 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -73.755 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: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -771.289020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.289020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.684960 (E_RNA) where: Base-Base interactions energy: -525.415 where: short stacking energy: -222.674 Base-Backbone interact. energy: -1.118 local terms energy: -245.152194 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -67.479 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -718.654864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.654864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.657497 (E_RNA) where: Base-Base interactions energy: -471.601 where: short stacking energy: -213.769 Base-Backbone interact. energy: -0.332 local terms energy: -247.724080 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -66.442 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: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -663.745712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.745712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.399221 (E_RNA) where: Base-Base interactions energy: -427.538 where: short stacking energy: -181.511 Base-Backbone interact. energy: -0.593 local terms energy: -237.267988 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -56.864 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: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -619.861062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.861062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.610996 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -188.293 Base-Backbone interact. energy: -0.379 local terms energy: -198.591014 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -53.855 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: 290 Temperature: 1.250000 Total energy: -620.056616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.056616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.383325 (E_RNA) where: Base-Base interactions energy: -420.655 where: short stacking energy: -182.442 Base-Backbone interact. energy: -0.205 local terms energy: -199.523412 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -57.328 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -599.610947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.610947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.608859 (E_RNA) where: Base-Base interactions energy: -383.913 where: short stacking energy: -168.217 Base-Backbone interact. energy: -1.582 local terms energy: -220.113761 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: 5.998 (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: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -606.982654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.982654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.081308 (E_RNA) where: Base-Base interactions energy: -404.657 where: short stacking energy: -165.469 Base-Backbone interact. energy: -1.501 local terms energy: -202.923273 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -51.786 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: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -824.977724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.977724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.710206 (E_RNA) where: Base-Base interactions energy: -561.303 where: short stacking energy: -240.015 Base-Backbone interact. energy: -1.943 local terms energy: -262.464223 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -75.928 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: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -814.983366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.983366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.247861 (E_RNA) where: Base-Base interactions energy: -548.471 where: short stacking energy: -248.681 Base-Backbone interact. energy: -0.131 local terms energy: -268.645755 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -83.066 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: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -795.163950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.163950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.201131 (E_RNA) where: Base-Base interactions energy: -538.178 where: short stacking energy: -226.914 Base-Backbone interact. energy: 0.661 local terms energy: -258.684083 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -79.821 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: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -780.133301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.133301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.216474 (E_RNA) where: Base-Base interactions energy: -537.901 where: short stacking energy: -230.759 Base-Backbone interact. energy: -0.922 local terms energy: -242.393109 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -76.631 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: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -708.737722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.737722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.259299 (E_RNA) where: Base-Base interactions energy: -487.499 where: short stacking energy: -195.570 Base-Backbone interact. energy: -1.159 local terms energy: -220.601837 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -64.953 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -648.776375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.776375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.937496 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -191.444 Base-Backbone interact. energy: 0.348 local terms energy: -210.724525 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.489 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: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -624.124427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.124427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.428558 (E_RNA) where: Base-Base interactions energy: -421.510 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.014 local terms energy: -204.904708 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -36.307 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: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -622.272097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.272097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.208546 (E_RNA) where: Base-Base interactions energy: -413.029 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.467 local terms energy: -209.711908 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -59.096 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: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -600.693302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.693302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.746297 (E_RNA) where: Base-Base interactions energy: -400.517 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.681 local terms energy: -203.548463 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 4.053 (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: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -565.800121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.800121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.600890 (E_RNA) where: Base-Base interactions energy: -388.506 where: short stacking energy: -148.769 Base-Backbone interact. energy: -1.649 local terms energy: -176.445231 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -48.428 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: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -827.359671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.359671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.464589 (E_RNA) where: Base-Base interactions energy: -565.305 where: short stacking energy: -232.213 Base-Backbone interact. energy: -0.899 local terms energy: -263.260214 where: bonds (distance) C4'-P energy: -54.604 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -79.272 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -801.790173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.790173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.337283 (E_RNA) where: Base-Base interactions energy: -557.763 where: short stacking energy: -248.626 Base-Backbone interact. energy: 0.409 local terms energy: -244.982353 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -76.394 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: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -782.502480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.502480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.430815 (E_RNA) where: Base-Base interactions energy: -536.751 where: short stacking energy: -218.186 Base-Backbone interact. energy: 0.281 local terms energy: -247.960686 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -71.287 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: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -781.982902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.982902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.135829 (E_RNA) where: Base-Base interactions energy: -541.140 where: short stacking energy: -224.742 Base-Backbone interact. energy: -1.079 local terms energy: -240.916503 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -70.638 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: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -766.426589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.426589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.206857 (E_RNA) where: Base-Base interactions energy: -522.118 where: short stacking energy: -225.682 Base-Backbone interact. energy: -0.620 local terms energy: -244.469504 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -75.611 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -658.113695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.113695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.531967 (E_RNA) where: Base-Base interactions energy: -449.488 where: short stacking energy: -195.118 Base-Backbone interact. energy: -0.233 local terms energy: -209.810747 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -54.891 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: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -638.843025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.843025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.503099 (E_RNA) where: Base-Base interactions energy: -424.149 where: short stacking energy: -172.958 Base-Backbone interact. energy: 2.575 local terms energy: -217.929347 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -50.530 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: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -607.852720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.661426 (E_RNA) where: Base-Base interactions energy: -404.166 where: short stacking energy: -169.094 Base-Backbone interact. energy: -2.014 local terms energy: -204.480973 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -587.102777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.102777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.018224 (E_RNA) where: Base-Base interactions energy: -404.236 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.536 local terms energy: -184.246473 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -47.685 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: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -575.100632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.100632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.382405 (E_RNA) where: Base-Base interactions energy: -404.401 where: short stacking energy: -176.621 Base-Backbone interact. energy: -0.104 local terms energy: -171.878007 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -47.549 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: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -811.764944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.764944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.046143 (E_RNA) where: Base-Base interactions energy: -564.093 where: short stacking energy: -245.540 Base-Backbone interact. energy: -0.602 local terms energy: -250.350243 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -71.968 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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -798.117492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.117492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.588352 (E_RNA) where: Base-Base interactions energy: -538.970 where: short stacking energy: -236.187 Base-Backbone interact. energy: -0.183 local terms energy: -259.436221 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -74.901 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: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -784.951468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.951468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.244361 (E_RNA) where: Base-Base interactions energy: -542.338 where: short stacking energy: -227.626 Base-Backbone interact. energy: -0.880 local terms energy: -243.026774 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -75.337 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: 293 Temperature: 1.050000 Total energy: -758.567767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.567767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.192672 (E_RNA) where: Base-Base interactions energy: -516.227 where: short stacking energy: -206.230 Base-Backbone interact. energy: -1.971 local terms energy: -241.994969 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -70.829 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: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -741.502647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.502647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.086858 (E_RNA) where: Base-Base interactions energy: -524.606 where: short stacking energy: -218.032 Base-Backbone interact. energy: -0.845 local terms energy: -216.635611 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -68.410 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -661.661821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.661821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.413547 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -192.302 Base-Backbone interact. energy: -0.948 local terms energy: -238.559315 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -60.060 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -650.378588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.378588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.568057 (E_RNA) where: Base-Base interactions energy: -429.159 where: short stacking energy: -186.929 Base-Backbone interact. energy: 0.511 local terms energy: -222.919450 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -60.574 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: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -612.424753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.424753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.260999 (E_RNA) where: Base-Base interactions energy: -404.884 where: short stacking energy: -179.761 Base-Backbone interact. energy: -0.613 local terms energy: -209.763880 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -49.251 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: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -588.685360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.685360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.334217 (E_RNA) where: Base-Base interactions energy: -379.927 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.203 local terms energy: -210.204379 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -45.930 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: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -605.952482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.952482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.930266 (E_RNA) where: Base-Base interactions energy: -399.013 where: short stacking energy: -170.520 Base-Backbone interact. energy: -2.539 local terms energy: -206.377740 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -55.610 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: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -811.557047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.557047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.105666 (E_RNA) where: Base-Base interactions energy: -550.578 where: short stacking energy: -231.366 Base-Backbone interact. energy: -0.403 local terms energy: -261.124601 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -67.537 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: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -812.599833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.599833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.583701 (E_RNA) where: Base-Base interactions energy: -579.472 where: short stacking energy: -242.179 Base-Backbone interact. energy: 0.633 local terms energy: -234.744910 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -68.132 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: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -780.597146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.597146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.380520 (E_RNA) where: Base-Base interactions energy: -529.117 where: short stacking energy: -244.052 Base-Backbone interact. energy: -0.409 local terms energy: -251.854720 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -52.808 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -77.374 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -780.532169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.532169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.545692 (E_RNA) where: Base-Base interactions energy: -541.156 where: short stacking energy: -242.749 Base-Backbone interact. energy: -1.017 local terms energy: -240.372507 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -73.602 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: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -746.297544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.297544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.572082 (E_RNA) where: Base-Base interactions energy: -523.752 where: short stacking energy: -225.546 Base-Backbone interact. energy: -0.894 local terms energy: -221.925769 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -69.774 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -669.210139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.210139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.649025 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -201.103 Base-Backbone interact. energy: -0.470 local terms energy: -234.303793 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -640.970865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.970865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.179990 (E_RNA) where: Base-Base interactions energy: -425.647 where: short stacking energy: -208.442 Base-Backbone interact. energy: 0.904 local terms energy: -217.437309 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -67.513 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -617.443355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.443355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.961151 (E_RNA) where: Base-Base interactions energy: -410.176 where: short stacking energy: -168.963 Base-Backbone interact. energy: 0.311 local terms energy: -209.095817 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -52.003 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: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -626.574292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.574292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.528265 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -185.160 Base-Backbone interact. energy: -0.255 local terms energy: -204.971170 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -592.840026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.840026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.252860 (E_RNA) where: Base-Base interactions energy: -408.416 where: short stacking energy: -169.526 Base-Backbone interact. energy: -1.494 local terms energy: -183.343124 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -812.797415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.797415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.769118 (E_RNA) where: Base-Base interactions energy: -552.727 where: short stacking energy: -243.893 Base-Backbone interact. energy: -0.898 local terms energy: -260.143196 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -79.819 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -793.761109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.761109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.656418 (E_RNA) where: Base-Base interactions energy: -534.207 where: short stacking energy: -225.902 Base-Backbone interact. energy: -0.157 local terms energy: -260.292265 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -808.700498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.700498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.606461 (E_RNA) where: Base-Base interactions energy: -569.881 where: short stacking energy: -243.046 Base-Backbone interact. energy: -1.089 local terms energy: -239.636488 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -77.466 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -773.320772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.320772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.386823 (E_RNA) where: Base-Base interactions energy: -526.015 where: short stacking energy: -229.507 Base-Backbone interact. energy: -0.098 local terms energy: -250.274275 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -73.688 Dist. restrs. and SS energy: 3.066 (S_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: 295 Temperature: 1.100000 Total energy: -738.387054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.387054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.891520 (E_RNA) where: Base-Base interactions energy: -514.055 where: short stacking energy: -209.948 Base-Backbone interact. energy: -1.494 local terms energy: -223.341809 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -63.779 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: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -643.856240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.856240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.428313 (E_RNA) where: Base-Base interactions energy: -426.577 where: short stacking energy: -192.771 Base-Backbone interact. energy: -0.945 local terms energy: -216.906001 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -59.787 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: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -626.090310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.090310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.946698 (E_RNA) where: Base-Base interactions energy: -421.488 where: short stacking energy: -187.466 Base-Backbone interact. energy: -0.462 local terms energy: -205.997681 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -55.472 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: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -612.274162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.274162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.386117 (E_RNA) where: Base-Base interactions energy: -405.651 where: short stacking energy: -180.390 Base-Backbone interact. energy: -0.082 local terms energy: -208.652906 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -51.015 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: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -586.805396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.805396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.692030 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -181.462 Base-Backbone interact. energy: 0.315 local terms energy: -182.773779 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -592.437054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.437054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.241357 (E_RNA) where: Base-Base interactions energy: -397.736 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.515 local terms energy: -195.989469 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -54.098 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: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -822.611348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.611348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.511084 (E_RNA) where: Base-Base interactions energy: -547.288 where: short stacking energy: -234.035 Base-Backbone interact. energy: -1.553 local terms energy: -274.670098 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -77.890 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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -801.122859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.122859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.855305 (E_RNA) where: Base-Base interactions energy: -551.016 where: short stacking energy: -228.587 Base-Backbone interact. energy: 2.041 local terms energy: -252.880193 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -77.095 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: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -819.743314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.743314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.127479 (E_RNA) where: Base-Base interactions energy: -545.638 where: short stacking energy: -238.528 Base-Backbone interact. energy: -0.436 local terms energy: -274.054133 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -80.128 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -758.848056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.848056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.646396 (E_RNA) where: Base-Base interactions energy: -534.541 where: short stacking energy: -226.671 Base-Backbone interact. energy: -0.686 local terms energy: -224.419461 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -64.221 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: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -737.934217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.934217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.262607 (E_RNA) where: Base-Base interactions energy: -516.336 where: short stacking energy: -196.710 Base-Backbone interact. energy: -0.097 local terms energy: -223.829642 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -62.620 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: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -661.129269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.129269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.891819 (E_RNA) where: Base-Base interactions energy: -451.402 where: short stacking energy: -190.046 Base-Backbone interact. energy: -0.936 local terms energy: -209.554057 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -51.786 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: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -632.249766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.249766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.800526 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -176.444 Base-Backbone interact. energy: -0.771 local terms energy: -202.484102 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -55.072 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: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -599.224945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.224945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.199641 (E_RNA) where: Base-Base interactions energy: -393.785 where: short stacking energy: -169.414 Base-Backbone interact. energy: -1.464 local terms energy: -204.950670 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -45.286 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: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -557.159734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.159734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.516521 (E_RNA) where: Base-Base interactions energy: -377.622 where: short stacking energy: -165.362 Base-Backbone interact. energy: 2.027 local terms energy: -182.921030 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -44.699 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: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -587.716363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.716363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.802120 (E_RNA) where: Base-Base interactions energy: -394.615 where: short stacking energy: -161.165 Base-Backbone interact. energy: -1.600 local terms energy: -192.586876 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -46.154 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: 297 Temperature: 0.900000 Total energy: -819.311779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.311779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.108051 (E_RNA) where: Base-Base interactions energy: -552.086 where: short stacking energy: -233.828 Base-Backbone interact. energy: -0.624 local terms energy: -267.397762 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -74.898 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -805.686405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.686405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.119768 (E_RNA) where: Base-Base interactions energy: -555.229 where: short stacking energy: -234.111 Base-Backbone interact. energy: -0.623 local terms energy: -250.268564 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -74.075 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -811.660032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.660032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.209033 (E_RNA) where: Base-Base interactions energy: -550.860 where: short stacking energy: -228.344 Base-Backbone interact. energy: -0.854 local terms energy: -260.494762 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -74.088 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -780.577401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.577401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.606561 (E_RNA) where: Base-Base interactions energy: -539.360 where: short stacking energy: -213.595 Base-Backbone interact. energy: -0.752 local terms energy: -242.493832 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -73.674 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -736.737317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.737317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.715607 (E_RNA) where: Base-Base interactions energy: -521.024 where: short stacking energy: -217.521 Base-Backbone interact. energy: -0.607 local terms energy: -216.084948 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -65.678 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -676.022424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.022424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.480641 (E_RNA) where: Base-Base interactions energy: -457.627 where: short stacking energy: -192.597 Base-Backbone interact. energy: -0.837 local terms energy: -218.016953 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -57.173 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -640.513026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.513026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.702260 (E_RNA) where: Base-Base interactions energy: -425.601 where: short stacking energy: -200.282 Base-Backbone interact. energy: 0.087 local terms energy: -216.188088 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -60.117 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: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -590.379809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.379809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.196876 (E_RNA) where: Base-Base interactions energy: -382.220 where: short stacking energy: -165.360 Base-Backbone interact. energy: 1.502 local terms energy: -210.478682 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -594.170880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.170880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.056986 (E_RNA) where: Base-Base interactions energy: -381.530 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.026 local terms energy: -214.501046 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -57.692 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -593.002570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.002570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.851576 (E_RNA) where: Base-Base interactions energy: -404.993 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.148 local terms energy: -188.710594 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -55.518 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: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -826.434179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.434179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.673054 (E_RNA) where: Base-Base interactions energy: -565.869 where: short stacking energy: -245.533 Base-Backbone interact. energy: -0.384 local terms energy: -261.419996 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -74.197 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: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -797.715620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.715620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.708917 (E_RNA) where: Base-Base interactions energy: -563.078 where: short stacking energy: -239.371 Base-Backbone interact. energy: -0.549 local terms energy: -235.081832 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -73.623 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -789.308216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.308216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.607311 (E_RNA) where: Base-Base interactions energy: -543.201 where: short stacking energy: -238.280 Base-Backbone interact. energy: 3.116 local terms energy: -250.522782 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -74.194 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: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -798.467955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.467955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.827013 (E_RNA) where: Base-Base interactions energy: -539.279 where: short stacking energy: -227.091 Base-Backbone interact. energy: -0.794 local terms energy: -258.754137 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -82.195 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -694.615976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.615976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.271633 (E_RNA) where: Base-Base interactions energy: -459.023 where: short stacking energy: -206.790 Base-Backbone interact. energy: -0.625 local terms energy: -235.623458 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -67.116 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -711.925625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.925625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.462365 (E_RNA) where: Base-Base interactions energy: -489.765 where: short stacking energy: -191.998 Base-Backbone interact. energy: 1.607 local terms energy: -224.305091 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -59.325 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -640.587344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.587344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.390100 (E_RNA) where: Base-Base interactions energy: -423.367 where: short stacking energy: -190.615 Base-Backbone interact. energy: -2.255 local terms energy: -215.768514 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -59.928 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -597.982533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.982533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218658 (E_RNA) where: Base-Base interactions energy: -393.212 where: short stacking energy: -163.052 Base-Backbone interact. energy: -2.605 local terms energy: -203.401882 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -48.918 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: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -600.634427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.634427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.727969 (E_RNA) where: Base-Base interactions energy: -412.632 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.015 local terms energy: -189.080503 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -45.055 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: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -567.459457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.459457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.192870 (E_RNA) where: Base-Base interactions energy: -381.830 where: short stacking energy: -167.807 Base-Backbone interact. energy: 2.094 local terms energy: -190.456890 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 2.733 (S_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: 299 Temperature: 0.900000 Total energy: -823.141493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.141493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.922974 (E_RNA) where: Base-Base interactions energy: -566.276 where: short stacking energy: -238.065 Base-Backbone interact. energy: -1.367 local terms energy: -256.279605 where: bonds (distance) C4'-P energy: -51.395 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -74.769 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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -815.260369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.260369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.200007 (E_RNA) where: Base-Base interactions energy: -559.627 where: short stacking energy: -230.085 Base-Backbone interact. energy: -0.158 local terms energy: -256.415669 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -75.182 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: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -773.502939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.502939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.962195 (E_RNA) where: Base-Base interactions energy: -520.246 where: short stacking energy: -226.361 Base-Backbone interact. energy: -1.310 local terms energy: -253.406011 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -74.336 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: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -795.423838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.423838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.949073 (E_RNA) where: Base-Base interactions energy: -537.163 where: short stacking energy: -237.188 Base-Backbone interact. energy: -1.017 local terms energy: -257.769531 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -75.238 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -701.082002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.082002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.324902 (E_RNA) where: Base-Base interactions energy: -475.340 where: short stacking energy: -205.477 Base-Backbone interact. energy: -1.561 local terms energy: -225.423804 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -61.701 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: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -740.983040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.983040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.786966 (E_RNA) where: Base-Base interactions energy: -517.079 where: short stacking energy: -216.650 Base-Backbone interact. energy: -0.892 local terms energy: -223.816428 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -68.782 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: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -624.389691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.389691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.247877 (E_RNA) where: Base-Base interactions energy: -407.707 where: short stacking energy: -183.570 Base-Backbone interact. energy: 1.756 local terms energy: -219.297694 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -58.295 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: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -611.420445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.420445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.966452 (E_RNA) where: Base-Base interactions energy: -415.078 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.211 local terms energy: -197.676964 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -52.879 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: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -583.901216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.901216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.069552 (E_RNA) where: Base-Base interactions energy: -388.324 where: short stacking energy: -170.711 Base-Backbone interact. energy: 0.888 local terms energy: -198.633433 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -586.289277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.289277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.594536 (E_RNA) where: Base-Base interactions energy: -387.185 where: short stacking energy: -157.734 Base-Backbone interact. energy: 0.406 local terms energy: -200.815268 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -825.967348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.967348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.141684 (E_RNA) where: Base-Base interactions energy: -567.611 where: short stacking energy: -252.091 Base-Backbone interact. energy: -0.392 local terms energy: -258.138721 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -76.657 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -803.478888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.478888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.295544 (E_RNA) where: Base-Base interactions energy: -554.285 where: short stacking energy: -238.475 Base-Backbone interact. energy: -0.329 local terms energy: -249.681164 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -69.085 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: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -801.866485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.866485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.496249 (E_RNA) where: Base-Base interactions energy: -555.490 where: short stacking energy: -238.426 Base-Backbone interact. energy: -0.939 local terms energy: -246.067004 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -72.675 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -773.316778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.316778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.874915 (E_RNA) where: Base-Base interactions energy: -537.938 where: short stacking energy: -223.310 Base-Backbone interact. energy: -0.102 local terms energy: -235.834463 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -68.722 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -686.872619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.872619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.834153 (E_RNA) where: Base-Base interactions energy: -468.824 where: short stacking energy: -188.725 Base-Backbone interact. energy: 1.753 local terms energy: -220.763387 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -59.608 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -733.026222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.026222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.801179 (E_RNA) where: Base-Base interactions energy: -507.756 where: short stacking energy: -204.818 Base-Backbone interact. energy: 0.459 local terms energy: -228.503847 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -63.601 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: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -611.476449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.476449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.846215 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -193.510 Base-Backbone interact. energy: -1.123 local terms energy: -186.487858 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -48.446 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: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -603.745733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.745733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.720166 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.195 local terms energy: -206.145678 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -616.530701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.530701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.261555 (E_RNA) where: Base-Base interactions energy: -394.433 where: short stacking energy: -160.766 Base-Backbone interact. energy: 0.632 local terms energy: -223.460576 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -53.561 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -570.744532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.744532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.742978 (E_RNA) where: Base-Base interactions energy: -370.284 where: short stacking energy: -154.197 Base-Backbone interact. energy: -0.822 local terms energy: -200.636745 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -47.893 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: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -838.043789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.043789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.859890 (E_RNA) where: Base-Base interactions energy: -575.251 where: short stacking energy: -242.771 Base-Backbone interact. energy: -1.065 local terms energy: -262.544101 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -72.958 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -823.041132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.041132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.599697 (E_RNA) where: Base-Base interactions energy: -553.706 where: short stacking energy: -237.126 Base-Backbone interact. energy: -0.327 local terms energy: -269.566929 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -77.715 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -814.320326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.320326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.463128 (E_RNA) where: Base-Base interactions energy: -555.233 where: short stacking energy: -241.881 Base-Backbone interact. energy: -0.923 local terms energy: -259.306826 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -75.867 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: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -767.863410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.863410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.102096 (E_RNA) where: Base-Base interactions energy: -525.756 where: short stacking energy: -225.231 Base-Backbone interact. energy: -0.712 local terms energy: -242.634738 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -68.240 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: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -693.971574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.971574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.739007 (E_RNA) where: Base-Base interactions energy: -484.524 where: short stacking energy: -211.719 Base-Backbone interact. energy: 2.959 local terms energy: -213.174188 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -733.728667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.728667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.031991 (E_RNA) where: Base-Base interactions energy: -503.493 where: short stacking energy: -208.177 Base-Backbone interact. energy: -1.052 local terms energy: -231.487246 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -65.236 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: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -628.618415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.618415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.952849 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -180.716 Base-Backbone interact. energy: 2.166 local terms energy: -209.788323 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -620.937736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.937736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.660511 (E_RNA) where: Base-Base interactions energy: -416.891 where: short stacking energy: -181.739 Base-Backbone interact. energy: 2.313 local terms energy: -207.082349 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -53.886 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: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -618.784730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.784730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.573762 (E_RNA) where: Base-Base interactions energy: -412.828 where: short stacking energy: -186.088 Base-Backbone interact. energy: 0.983 local terms energy: -207.729287 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -59.395 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -574.124946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.124946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638917 (E_RNA) where: Base-Base interactions energy: -400.239 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.904 local terms energy: -176.495915 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 3.514 (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: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -841.987184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.987184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.095618 (E_RNA) where: Base-Base interactions energy: -575.560 where: short stacking energy: -250.913 Base-Backbone interact. energy: -1.617 local terms energy: -265.918946 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -75.668 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: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -810.181075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.181075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.905120 (E_RNA) where: Base-Base interactions energy: -552.207 where: short stacking energy: -235.065 Base-Backbone interact. energy: 0.380 local terms energy: -260.078245 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -74.864 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -778.805203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.805203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.263390 (E_RNA) where: Base-Base interactions energy: -535.920 where: short stacking energy: -230.369 Base-Backbone interact. energy: -1.299 local terms energy: -242.043973 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -71.132 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -793.367278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.367278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.081753 (E_RNA) where: Base-Base interactions energy: -556.592 where: short stacking energy: -236.119 Base-Backbone interact. energy: -1.640 local terms energy: -236.849554 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -54.299 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -72.189 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: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -744.620642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.620642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.466347 (E_RNA) where: Base-Base interactions energy: -515.454 where: short stacking energy: -224.200 Base-Backbone interact. energy: 0.559 local terms energy: -231.571134 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -62.590 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: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -665.768383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.768383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.603452 (E_RNA) where: Base-Base interactions energy: -447.979 where: short stacking energy: -194.273 Base-Backbone interact. energy: -0.305 local terms energy: -218.319551 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -614.438802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.438802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.438049 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -193.248 Base-Backbone interact. energy: 0.764 local terms energy: -193.441910 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -607.008440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.008440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.472424 (E_RNA) where: Base-Base interactions energy: -399.388 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.158 local terms energy: -207.925759 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -39.130 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: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -621.117588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.117588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.185867 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -187.243 Base-Backbone interact. energy: -0.984 local terms energy: -185.384994 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -54.164 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: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -581.291386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.291386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.186744 (E_RNA) where: Base-Base interactions energy: -404.845 where: short stacking energy: -172.385 Base-Backbone interact. energy: -1.213 local terms energy: -177.128743 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -50.409 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: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -833.641680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.641680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.904417 (E_RNA) where: Base-Base interactions energy: -581.129 where: short stacking energy: -224.834 Base-Backbone interact. energy: -0.668 local terms energy: -253.108032 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -72.361 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: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -811.641482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.641482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.343404 (E_RNA) where: Base-Base interactions energy: -556.152 where: short stacking energy: -226.237 Base-Backbone interact. energy: 0.084 local terms energy: -257.275883 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -73.211 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: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -771.245235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.245235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.207691 (E_RNA) where: Base-Base interactions energy: -517.115 where: short stacking energy: -222.542 Base-Backbone interact. energy: -0.592 local terms energy: -254.501388 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -70.824 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -750.443673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.443673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.409546 (E_RNA) where: Base-Base interactions energy: -515.343 where: short stacking energy: -198.601 Base-Backbone interact. energy: -0.139 local terms energy: -236.927347 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -65.326 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -767.363503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.363503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.916770 (E_RNA) where: Base-Base interactions energy: -532.114 where: short stacking energy: -208.247 Base-Backbone interact. energy: -0.541 local terms energy: -237.262290 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -65.082 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: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -696.158801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.158801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.456969 (E_RNA) where: Base-Base interactions energy: -469.438 where: short stacking energy: -194.837 Base-Backbone interact. energy: -1.510 local terms energy: -226.508568 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -69.480 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: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -620.270010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.270010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.924534 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -194.182 Base-Backbone interact. energy: -0.201 local terms energy: -188.278140 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -595.308537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.308537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.103738 (E_RNA) where: Base-Base interactions energy: -406.972 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.309 local terms energy: -188.822407 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -602.642247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.642247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.785771 (E_RNA) where: Base-Base interactions energy: -417.259 where: short stacking energy: -164.696 Base-Backbone interact. energy: 0.600 local terms energy: -188.127356 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -565.583931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.583931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580243 (E_RNA) where: Base-Base interactions energy: -376.165 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.234 local terms energy: -191.181635 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -41.291 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: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -835.980835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.980835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.950808 (E_RNA) where: Base-Base interactions energy: -590.029 where: short stacking energy: -234.635 Base-Backbone interact. energy: -0.766 local terms energy: -246.155674 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -66.974 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: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -801.529578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.529578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.564080 (E_RNA) where: Base-Base interactions energy: -549.353 where: short stacking energy: -236.344 Base-Backbone interact. energy: -2.639 local terms energy: -250.571951 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -76.261 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -770.359954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.359954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.348935 (E_RNA) where: Base-Base interactions energy: -530.539 where: short stacking energy: -228.401 Base-Backbone interact. energy: -0.141 local terms energy: -240.668496 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -69.457 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -728.226115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.226115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.076627 (E_RNA) where: Base-Base interactions energy: -505.214 where: short stacking energy: -199.606 Base-Backbone interact. energy: 1.686 local terms energy: -225.548974 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -61.142 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: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -701.939445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.939445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.530252 (E_RNA) where: Base-Base interactions energy: -484.652 where: short stacking energy: -204.354 Base-Backbone interact. energy: 0.702 local terms energy: -219.579982 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -61.927 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: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -728.997313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.997313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.441719 (E_RNA) where: Base-Base interactions energy: -498.519 where: short stacking energy: -202.047 Base-Backbone interact. energy: -0.714 local terms energy: -231.208505 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -67.829 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: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -633.684274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.684274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.371218 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -179.267 Base-Backbone interact. energy: -1.094 local terms energy: -201.197322 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -60.236 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -611.273763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.273763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.049349 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -179.527 Base-Backbone interact. energy: -0.652 local terms energy: -190.525873 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -51.204 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: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -612.324914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.324914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.685604 (E_RNA) where: Base-Base interactions energy: -412.550 where: short stacking energy: -162.945 Base-Backbone interact. energy: -1.003 local terms energy: -200.132932 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -54.132 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: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -584.072877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.072877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.234622 (E_RNA) where: Base-Base interactions energy: -416.825 where: short stacking energy: -173.426 Base-Backbone interact. energy: 1.560 local terms energy: -168.969434 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -849.439390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.439390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.962324 (E_RNA) where: Base-Base interactions energy: -589.574 where: short stacking energy: -244.720 Base-Backbone interact. energy: -0.428 local terms energy: -259.959842 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -78.039 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: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -788.276104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.276104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.747665 (E_RNA) where: Base-Base interactions energy: -541.010 where: short stacking energy: -241.081 Base-Backbone interact. energy: -0.700 local terms energy: -247.037272 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -76.976 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -779.950068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.950068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.472039 (E_RNA) where: Base-Base interactions energy: -530.798 where: short stacking energy: -229.819 Base-Backbone interact. energy: -0.615 local terms energy: -250.059364 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -71.378 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: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -730.863546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.863546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.570928 (E_RNA) where: Base-Base interactions energy: -497.458 where: short stacking energy: -203.389 Base-Backbone interact. energy: -1.108 local terms energy: -233.005443 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -57.735 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: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -698.534672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.534672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.476737 (E_RNA) where: Base-Base interactions energy: -471.804 where: short stacking energy: -192.084 Base-Backbone interact. energy: -0.424 local terms energy: -227.248798 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -58.198 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -642.070649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.070649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.310087 (E_RNA) where: Base-Base interactions energy: -440.316 where: short stacking energy: -204.641 Base-Backbone interact. energy: -0.931 local terms energy: -205.062531 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: 4.239 (S_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: 305 Temperature: 1.200000 Total energy: -659.599431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.599431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.110395 (E_RNA) where: Base-Base interactions energy: -439.901 where: short stacking energy: -186.815 Base-Backbone interact. energy: -1.220 local terms energy: -218.989911 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -62.160 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -599.367489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.367489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.726623 (E_RNA) where: Base-Base interactions energy: -399.411 where: short stacking energy: -176.335 Base-Backbone interact. energy: -1.496 local terms energy: -198.819985 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -602.995691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.995691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.895590 (E_RNA) where: Base-Base interactions energy: -410.963 where: short stacking energy: -167.868 Base-Backbone interact. energy: -1.255 local terms energy: -191.677224 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -46.843 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: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -551.398840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.398840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.768966 (E_RNA) where: Base-Base interactions energy: -376.476 where: short stacking energy: -158.408 Base-Backbone interact. energy: -1.011 local terms energy: -175.282021 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -38.915 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: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -821.493526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.493526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.237717 (E_RNA) where: Base-Base interactions energy: -562.853 where: short stacking energy: -250.242 Base-Backbone interact. energy: 0.105 local terms energy: -259.489911 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -75.866 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -804.993909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.993909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.197235 (E_RNA) where: Base-Base interactions energy: -553.651 where: short stacking energy: -236.028 Base-Backbone interact. energy: 1.107 local terms energy: -252.652853 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -76.294 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -792.604075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.604075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.700634 (E_RNA) where: Base-Base interactions energy: -533.321 where: short stacking energy: -218.138 Base-Backbone interact. energy: -0.902 local terms energy: -260.477141 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -69.217 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -721.749989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.749989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.504555 (E_RNA) where: Base-Base interactions energy: -507.461 where: short stacking energy: -215.108 Base-Backbone interact. energy: -2.494 local terms energy: -215.549479 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -57.201 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -697.397709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.397709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.606524 (E_RNA) where: Base-Base interactions energy: -460.387 where: short stacking energy: -201.062 Base-Backbone interact. energy: 0.127 local terms energy: -237.346662 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -69.805 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -641.164937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.164937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.979178 (E_RNA) where: Base-Base interactions energy: -453.149 where: short stacking energy: -188.404 Base-Backbone interact. energy: -0.703 local terms energy: -188.127700 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -52.288 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: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -633.913485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.913485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.151461 (E_RNA) where: Base-Base interactions energy: -426.447 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.615 local terms energy: -208.089167 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -51.197 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: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -638.866578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.866578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.597248 (E_RNA) where: Base-Base interactions energy: -422.050 where: short stacking energy: -185.611 Base-Backbone interact. energy: -0.528 local terms energy: -218.018824 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -602.298533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.298533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.640118 (E_RNA) where: Base-Base interactions energy: -392.415 where: short stacking energy: -159.955 Base-Backbone interact. energy: 0.038 local terms energy: -211.263241 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -49.830 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: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -567.116450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.116450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.312737 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.677 local terms energy: -191.933781 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -833.772957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.772957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.411200 (E_RNA) where: Base-Base interactions energy: -574.120 where: short stacking energy: -243.541 Base-Backbone interact. energy: -0.614 local terms energy: -259.678045 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -78.759 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -794.119424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.119424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.094558 (E_RNA) where: Base-Base interactions energy: -534.163 where: short stacking energy: -230.576 Base-Backbone interact. energy: -1.195 local terms energy: -259.736730 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -57.790 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -74.156 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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -785.776682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.776682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.026547 (E_RNA) where: Base-Base interactions energy: -533.026 where: short stacking energy: -228.496 Base-Backbone interact. energy: -0.088 local terms energy: -253.912610 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -69.213 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: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -747.491395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.491395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.167225 (E_RNA) where: Base-Base interactions energy: -510.089 where: short stacking energy: -220.451 Base-Backbone interact. energy: -0.329 local terms energy: -237.749584 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -63.001 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: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -697.851764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.851764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.310037 (E_RNA) where: Base-Base interactions energy: -461.830 where: short stacking energy: -191.164 Base-Backbone interact. energy: -0.211 local terms energy: -238.268478 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -62.828 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: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -660.490759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.490759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.827703 (E_RNA) where: Base-Base interactions energy: -453.726 where: short stacking energy: -194.944 Base-Backbone interact. energy: 1.009 local terms energy: -209.110549 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -56.445 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: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -625.734401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.734401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.261656 (E_RNA) where: Base-Base interactions energy: -424.857 where: short stacking energy: -181.453 Base-Backbone interact. energy: -1.374 local terms energy: -200.031183 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -608.186157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.186157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.582987 (E_RNA) where: Base-Base interactions energy: -412.944 where: short stacking energy: -179.256 Base-Backbone interact. energy: 0.239 local terms energy: -195.878345 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -594.502200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.502200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.488971 (E_RNA) where: Base-Base interactions energy: -398.940 where: short stacking energy: -175.121 Base-Backbone interact. energy: -0.381 local terms energy: -196.168157 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -588.750852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.750852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.791990 (E_RNA) where: Base-Base interactions energy: -409.383 where: short stacking energy: -177.290 Base-Backbone interact. energy: 0.483 local terms energy: -181.891891 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.747 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: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -833.054628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.054628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.482367 (E_RNA) where: Base-Base interactions energy: -573.958 where: short stacking energy: -246.609 Base-Backbone interact. energy: -0.604 local terms energy: -260.920700 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -75.052 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: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -818.313444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.313444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.137678 (E_RNA) where: Base-Base interactions energy: -564.465 where: short stacking energy: -240.270 Base-Backbone interact. energy: 0.654 local terms energy: -255.327235 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -75.747 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: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -750.082131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.082131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.079282 (E_RNA) where: Base-Base interactions energy: -517.860 where: short stacking energy: -205.054 Base-Backbone interact. energy: 0.580 local terms energy: -234.799369 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -65.618 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: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -759.733326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.733326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.039028 (E_RNA) where: Base-Base interactions energy: -507.229 where: short stacking energy: -217.926 Base-Backbone interact. energy: -0.292 local terms energy: -252.517836 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -72.303 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: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -661.978450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.978450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.427858 (E_RNA) where: Base-Base interactions energy: -443.489 where: short stacking energy: -201.883 Base-Backbone interact. energy: -0.120 local terms energy: -218.819026 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -63.602 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: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -751.996550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.996550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.929835 (E_RNA) where: Base-Base interactions energy: -523.094 where: short stacking energy: -224.338 Base-Backbone interact. energy: -0.374 local terms energy: -230.462518 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -68.526 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: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -622.709365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.709365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.934389 (E_RNA) where: Base-Base interactions energy: -425.869 where: short stacking energy: -180.843 Base-Backbone interact. energy: -1.038 local terms energy: -197.026849 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -53.193 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: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -599.712165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.712165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.232955 (E_RNA) where: Base-Base interactions energy: -394.556 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.481 local terms energy: -206.196400 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -45.418 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: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -596.517071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.517071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.535256 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -179.533 Base-Backbone interact. energy: -0.678 local terms energy: -176.162874 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -42.533 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: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -560.757908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.757908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.395719 (E_RNA) where: Base-Base interactions energy: -367.233 where: short stacking energy: -152.677 Base-Backbone interact. energy: 1.664 local terms energy: -195.826369 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -46.099 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: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -821.784271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.784271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.942459 (E_RNA) where: Base-Base interactions energy: -572.530 where: short stacking energy: -238.985 Base-Backbone interact. energy: -0.288 local terms energy: -250.124406 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -69.960 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -804.334085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.334085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.977629 (E_RNA) where: Base-Base interactions energy: -555.079 where: short stacking energy: -225.080 Base-Backbone interact. energy: -0.441 local terms energy: -250.456886 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -73.739 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: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -796.293689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.293689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.727376 (E_RNA) where: Base-Base interactions energy: -551.432 where: short stacking energy: -231.930 Base-Backbone interact. energy: -0.592 local terms energy: -247.703056 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -766.590805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.590805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.046337 (E_RNA) where: Base-Base interactions energy: -519.056 where: short stacking energy: -212.941 Base-Backbone interact. energy: -2.089 local terms energy: -247.900895 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -67.124 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -643.274483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.274483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.107479 (E_RNA) where: Base-Base interactions energy: -421.975 where: short stacking energy: -185.983 Base-Backbone interact. energy: 2.398 local terms energy: -224.530052 where: bonds (distance) C4'-P energy: -53.932 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -51.915 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: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -735.399786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.399786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.769893 (E_RNA) where: Base-Base interactions energy: -505.991 where: short stacking energy: -211.502 Base-Backbone interact. energy: -0.125 local terms energy: -230.653103 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -70.758 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: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -643.451366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.451366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.878455 (E_RNA) where: Base-Base interactions energy: -422.963 where: short stacking energy: -187.321 Base-Backbone interact. energy: -0.770 local terms energy: -221.145340 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -613.284592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.284592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.824229 (E_RNA) where: Base-Base interactions energy: -413.968 where: short stacking energy: -184.776 Base-Backbone interact. energy: 0.001 local terms energy: -200.858000 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -592.687635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.687635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.604708 (E_RNA) where: Base-Base interactions energy: -400.384 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.938 local terms energy: -192.282699 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -582.845687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.845687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.782201 (E_RNA) where: Base-Base interactions energy: -394.585 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.694 local terms energy: -188.503458 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -818.532073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.532073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.571728 (E_RNA) where: Base-Base interactions energy: -562.951 where: short stacking energy: -232.108 Base-Backbone interact. energy: -0.929 local terms energy: -256.691798 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -73.302 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: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -826.218023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.218023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.559788 (E_RNA) where: Base-Base interactions energy: -557.058 where: short stacking energy: -253.990 Base-Backbone interact. energy: 0.062 local terms energy: -269.563465 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -78.306 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: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -793.335411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.335411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.806845 (E_RNA) where: Base-Base interactions energy: -536.227 where: short stacking energy: -232.701 Base-Backbone interact. energy: -0.236 local terms energy: -257.343891 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -73.563 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -751.762941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.762941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.734719 (E_RNA) where: Base-Base interactions energy: -516.460 where: short stacking energy: -204.779 Base-Backbone interact. energy: 0.489 local terms energy: -236.763813 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -70.045 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -735.777655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.777655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.736431 (E_RNA) where: Base-Base interactions energy: -501.881 where: short stacking energy: -205.579 Base-Backbone interact. energy: -2.065 local terms energy: -232.790077 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -68.631 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: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -636.787363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.787363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.995722 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -182.563 Base-Backbone interact. energy: 0.323 local terms energy: -217.767961 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -61.413 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: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -616.960242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.960242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.711890 (E_RNA) where: Base-Base interactions energy: -419.088 where: short stacking energy: -185.917 Base-Backbone interact. energy: 3.064 local terms energy: -201.687793 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -51.844 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: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -583.035049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.035049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.451299 (E_RNA) where: Base-Base interactions energy: -379.421 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.503 local terms energy: -203.527345 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -595.514494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.812033 (E_RNA) where: Base-Base interactions energy: -394.790 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.587 local terms energy: -201.435102 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -46.542 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -569.059501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.059501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.579449 (E_RNA) where: Base-Base interactions energy: -378.153 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.558 local terms energy: -191.868714 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -826.865602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.865602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.292790 (E_RNA) where: Base-Base interactions energy: -572.829 where: short stacking energy: -235.707 Base-Backbone interact. energy: -0.300 local terms energy: -255.163523 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -70.070 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -797.630713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.630713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.094881 (E_RNA) where: Base-Base interactions energy: -529.711 where: short stacking energy: -232.625 Base-Backbone interact. energy: -0.748 local terms energy: -268.635193 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -764.974013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.974013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.082865 (E_RNA) where: Base-Base interactions energy: -516.069 where: short stacking energy: -212.396 Base-Backbone interact. energy: -0.148 local terms energy: -249.866436 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -71.045 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: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -765.777179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.777179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.286231 (E_RNA) where: Base-Base interactions energy: -521.268 where: short stacking energy: -218.665 Base-Backbone interact. energy: 0.356 local terms energy: -246.374201 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -70.447 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: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -722.992497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.992497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.640168 (E_RNA) where: Base-Base interactions energy: -494.056 where: short stacking energy: -194.851 Base-Backbone interact. energy: -0.240 local terms energy: -232.343635 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -60.811 Dist. restrs. and SS energy: 3.648 (S_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: 311 Temperature: 1.150000 Total energy: -632.053729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.053729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.696276 (E_RNA) where: Base-Base interactions energy: -428.836 where: short stacking energy: -191.159 Base-Backbone interact. energy: -1.042 local terms energy: -204.818406 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -50.864 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: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -634.039967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.039967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.958152 (E_RNA) where: Base-Base interactions energy: -416.880 where: short stacking energy: -179.256 Base-Backbone interact. energy: 0.142 local terms energy: -218.220454 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -56.114 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: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -616.739860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.739860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.947098 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -189.038 Base-Backbone interact. energy: -0.204 local terms energy: -210.226462 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -56.569 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -585.949641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.949641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.888128 (E_RNA) where: Base-Base interactions energy: -386.298 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.699 local terms energy: -199.891246 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -43.964 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: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -576.621696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.621696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.348364 (E_RNA) where: Base-Base interactions energy: -384.571 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.649 local terms energy: -192.127976 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -44.578 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: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -824.265345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.265345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.658438 (E_RNA) where: Base-Base interactions energy: -553.650 where: short stacking energy: -245.896 Base-Backbone interact. energy: -0.879 local terms energy: -271.129299 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -60.342 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -78.875 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: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -792.215034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.215034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.700117 (E_RNA) where: Base-Base interactions energy: -542.362 where: short stacking energy: -225.585 Base-Backbone interact. energy: -0.078 local terms energy: -250.260875 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -72.014 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -781.720872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.720872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.063798 (E_RNA) where: Base-Base interactions energy: -538.516 where: short stacking energy: -232.625 Base-Backbone interact. energy: -1.159 local terms energy: -243.388684 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -73.126 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: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -775.520557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.520557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.855654 (E_RNA) where: Base-Base interactions energy: -515.519 where: short stacking energy: -218.544 Base-Backbone interact. energy: -0.542 local terms energy: -261.794442 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -72.881 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -728.398972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.398972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.224397 (E_RNA) where: Base-Base interactions energy: -495.247 where: short stacking energy: -204.979 Base-Backbone interact. energy: 0.004 local terms energy: -233.981552 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -64.875 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: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -643.158098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.158098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.570392 (E_RNA) where: Base-Base interactions energy: -433.065 where: short stacking energy: -185.241 Base-Backbone interact. energy: 0.048 local terms energy: -211.553534 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -51.503 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: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -638.913497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.913497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.126215 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -200.944 Base-Backbone interact. energy: 2.791 local terms energy: -205.797437 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -618.711421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.711421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.332061 (E_RNA) where: Base-Base interactions energy: -410.565 where: short stacking energy: -178.307 Base-Backbone interact. energy: -0.505 local terms energy: -208.262119 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -56.763 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -583.346108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.346108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.338320 (E_RNA) where: Base-Base interactions energy: -379.770 where: short stacking energy: -163.839 Base-Backbone interact. energy: -1.917 local terms energy: -203.651503 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -48.574 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: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -586.346862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.346862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.011135 (E_RNA) where: Base-Base interactions energy: -396.550 where: short stacking energy: -175.851 Base-Backbone interact. energy: -0.406 local terms energy: -190.055508 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -825.900455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.900455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.433216 (E_RNA) where: Base-Base interactions energy: -560.947 where: short stacking energy: -237.088 Base-Backbone interact. energy: -0.812 local terms energy: -264.673596 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -77.839 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: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -802.442849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.442849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.043563 (E_RNA) where: Base-Base interactions energy: -545.107 where: short stacking energy: -235.171 Base-Backbone interact. energy: -1.592 local terms energy: -256.345110 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -71.929 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: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -781.802881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.802881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.653306 (E_RNA) where: Base-Base interactions energy: -532.684 where: short stacking energy: -231.530 Base-Backbone interact. energy: -0.998 local terms energy: -248.971504 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -71.768 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: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -761.984613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.984613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.405092 (E_RNA) where: Base-Base interactions energy: -512.988 where: short stacking energy: -207.676 Base-Backbone interact. energy: -1.198 local terms energy: -250.218877 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -74.677 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: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -739.465220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.465220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.107626 (E_RNA) where: Base-Base interactions energy: -510.160 where: short stacking energy: -209.670 Base-Backbone interact. energy: -1.038 local terms energy: -228.909773 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -642.888817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.888817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.393435 (E_RNA) where: Base-Base interactions energy: -417.027 where: short stacking energy: -194.225 Base-Backbone interact. energy: -1.030 local terms energy: -225.335847 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -59.545 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: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -631.003745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.003745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.996498 (E_RNA) where: Base-Base interactions energy: -425.214 where: short stacking energy: -194.492 Base-Backbone interact. energy: -0.709 local terms energy: -206.072963 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -60.587 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -599.363511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.363511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.038370 (E_RNA) where: Base-Base interactions energy: -389.281 where: short stacking energy: -173.678 Base-Backbone interact. energy: -1.875 local terms energy: -208.881989 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -55.387 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -582.071841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.071841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.495392 (E_RNA) where: Base-Base interactions energy: -382.445 where: short stacking energy: -161.524 Base-Backbone interact. energy: 0.142 local terms energy: -201.191460 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -50.449 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: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -573.363327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.917994 (E_RNA) where: Base-Base interactions energy: -390.651 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.844 local terms energy: -182.423085 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -825.282885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.282885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.806633 (E_RNA) where: Base-Base interactions energy: -552.156 where: short stacking energy: -238.753 Base-Backbone interact. energy: 0.227 local terms energy: -273.877634 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -79.917 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: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -813.034851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.034851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.376969 (E_RNA) where: Base-Base interactions energy: -560.337 where: short stacking energy: -241.658 Base-Backbone interact. energy: -0.455 local terms energy: -252.585452 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -74.384 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: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -792.834597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.834597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.933023 (E_RNA) where: Base-Base interactions energy: -545.884 where: short stacking energy: -240.064 Base-Backbone interact. energy: -0.302 local terms energy: -247.746880 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -71.311 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -750.305722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.305722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.639040 (E_RNA) where: Base-Base interactions energy: -526.867 where: short stacking energy: -223.157 Base-Backbone interact. energy: -0.110 local terms energy: -223.661953 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -67.321 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: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -717.961512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.961512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.524846 (E_RNA) where: Base-Base interactions energy: -478.987 where: short stacking energy: -202.221 Base-Backbone interact. energy: -0.594 local terms energy: -238.943843 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -65.281 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -650.211414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.211414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.875846 (E_RNA) where: Base-Base interactions energy: -444.075 where: short stacking energy: -190.583 Base-Backbone interact. energy: -0.397 local terms energy: -207.404026 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -610.302445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.302445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.441743 (E_RNA) where: Base-Base interactions energy: -411.583 where: short stacking energy: -175.739 Base-Backbone interact. energy: -1.098 local terms energy: -198.761549 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -53.223 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: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -629.176169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.176169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.821183 (E_RNA) where: Base-Base interactions energy: -420.706 where: short stacking energy: -170.095 Base-Backbone interact. energy: 1.298 local terms energy: -210.413722 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -607.922678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.922678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.329507 (E_RNA) where: Base-Base interactions energy: -395.716 where: short stacking energy: -177.032 Base-Backbone interact. energy: -0.129 local terms energy: -212.484566 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -55.132 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -566.631816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.631816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.042622 (E_RNA) where: Base-Base interactions energy: -371.250 where: short stacking energy: -150.688 Base-Backbone interact. energy: -1.001 local terms energy: -196.791445 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -51.974 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: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -823.646529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.646529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.921473 (E_RNA) where: Base-Base interactions energy: -550.251 where: short stacking energy: -244.266 Base-Backbone interact. energy: -0.290 local terms energy: -273.380736 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -81.508 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -813.822032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.822032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.435038 (E_RNA) where: Base-Base interactions energy: -562.214 where: short stacking energy: -247.103 Base-Backbone interact. energy: -0.950 local terms energy: -251.271060 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -75.772 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: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -780.200662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.200662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.222912 (E_RNA) where: Base-Base interactions energy: -537.837 where: short stacking energy: -216.959 Base-Backbone interact. energy: -1.573 local terms energy: -241.813741 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -73.164 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: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -756.851116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.851116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.930039 (E_RNA) where: Base-Base interactions energy: -520.611 where: short stacking energy: -217.326 Base-Backbone interact. energy: -1.249 local terms energy: -236.070203 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -66.912 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: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -735.488183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.488183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.438877 (E_RNA) where: Base-Base interactions energy: -501.312 where: short stacking energy: -222.621 Base-Backbone interact. energy: -0.412 local terms energy: -234.714671 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -69.703 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: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -640.266984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.266984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.360697 (E_RNA) where: Base-Base interactions energy: -433.133 where: short stacking energy: -196.328 Base-Backbone interact. energy: 0.127 local terms energy: -209.355150 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -56.034 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: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -636.637256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.637256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.978739 (E_RNA) where: Base-Base interactions energy: -418.749 where: short stacking energy: -182.443 Base-Backbone interact. energy: -0.804 local terms energy: -218.425830 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.865 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: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -647.301357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.301357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.378831 (E_RNA) where: Base-Base interactions energy: -434.291 where: short stacking energy: -199.380 Base-Backbone interact. energy: -1.129 local terms energy: -213.958931 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -58.268 Dist. restrs. and SS energy: 2.077 (S_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: 315 Temperature: 1.300000 Total energy: -595.744545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.744545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.780532 (E_RNA) where: Base-Base interactions energy: -399.660 where: short stacking energy: -164.441 Base-Backbone interact. energy: 0.172 local terms energy: -198.292907 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -569.806524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.806524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.419007 (E_RNA) where: Base-Base interactions energy: -396.634 where: short stacking energy: -159.495 Base-Backbone interact. energy: -0.540 local terms energy: -175.245099 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -818.584750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.584750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.361468 (E_RNA) where: Base-Base interactions energy: -560.736 where: short stacking energy: -237.858 Base-Backbone interact. energy: -2.654 local terms energy: -255.971446 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -76.452 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: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -814.666434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.666434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.049202 (E_RNA) where: Base-Base interactions energy: -548.524 where: short stacking energy: -246.077 Base-Backbone interact. energy: -0.681 local terms energy: -265.843941 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -77.600 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -784.907469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.907469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.380038 (E_RNA) where: Base-Base interactions energy: -534.804 where: short stacking energy: -224.639 Base-Backbone interact. energy: -1.194 local terms energy: -249.381807 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -73.452 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -762.874752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.874752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.090010 (E_RNA) where: Base-Base interactions energy: -519.864 where: short stacking energy: -222.668 Base-Backbone interact. energy: -0.388 local terms energy: -242.838112 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -69.366 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -754.022277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.022277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.198644 (E_RNA) where: Base-Base interactions energy: -498.788 where: short stacking energy: -222.863 Base-Backbone interact. energy: -1.263 local terms energy: -254.147497 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -74.051 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -660.924053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.924053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.099850 (E_RNA) where: Base-Base interactions energy: -449.642 where: short stacking energy: -193.494 Base-Backbone interact. energy: -0.345 local terms energy: -213.113552 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -59.581 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: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -635.170740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.170740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.413886 (E_RNA) where: Base-Base interactions energy: -423.806 where: short stacking energy: -186.950 Base-Backbone interact. energy: -0.183 local terms energy: -212.425209 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -57.434 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: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -620.428621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.428621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.812999 (E_RNA) where: Base-Base interactions energy: -407.701 where: short stacking energy: -182.897 Base-Backbone interact. energy: -0.590 local terms energy: -212.522471 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -51.976 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: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -598.093152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.093152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.816126 (E_RNA) where: Base-Base interactions energy: -400.439 where: short stacking energy: -169.263 Base-Backbone interact. energy: 0.170 local terms energy: -199.546944 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -583.119629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.119629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.012703 (E_RNA) where: Base-Base interactions energy: -378.477 where: short stacking energy: -160.276 Base-Backbone interact. energy: -1.237 local terms energy: -204.299344 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -43.521 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: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -810.195890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.195890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.971333 (E_RNA) where: Base-Base interactions energy: -549.778 where: short stacking energy: -231.389 Base-Backbone interact. energy: -0.041 local terms energy: -262.152767 where: bonds (distance) C4'-P energy: -55.050 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -71.962 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: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -797.815785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.815785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.097815 (E_RNA) where: Base-Base interactions energy: -552.342 where: short stacking energy: -223.996 Base-Backbone interact. energy: -1.936 local terms energy: -243.819708 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -73.737 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -799.183849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.183849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.498959 (E_RNA) where: Base-Base interactions energy: -550.437 where: short stacking energy: -229.873 Base-Backbone interact. energy: -1.258 local terms energy: -249.804865 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -69.111 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: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -767.308932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.308932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.570516 (E_RNA) where: Base-Base interactions energy: -514.502 where: short stacking energy: -214.815 Base-Backbone interact. energy: -2.343 local terms energy: -251.724847 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -71.121 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: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -731.574916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.574916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.829394 (E_RNA) where: Base-Base interactions energy: -488.483 where: short stacking energy: -211.845 Base-Backbone interact. energy: -0.352 local terms energy: -243.993965 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -65.163 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -645.663786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.663786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.124285 (E_RNA) where: Base-Base interactions energy: -428.985 where: short stacking energy: -181.123 Base-Backbone interact. energy: 0.001 local terms energy: -217.140336 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -56.931 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: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -617.789482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.789482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.573047 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.774 local terms energy: -210.268135 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -48.661 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: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -615.032207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.032207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.063500 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -176.812 Base-Backbone interact. energy: -0.413 local terms energy: -207.345772 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -53.170 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: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -596.794592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.794592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.517414 (E_RNA) where: Base-Base interactions energy: -405.827 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.151 local terms energy: -192.538868 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -566.929078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.929078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.715639 (E_RNA) where: Base-Base interactions energy: -383.531 where: short stacking energy: -162.778 Base-Backbone interact. energy: 0.234 local terms energy: -184.418415 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -42.627 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: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -802.122001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.122001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.639645 (E_RNA) where: Base-Base interactions energy: -539.587 where: short stacking energy: -219.563 Base-Backbone interact. energy: -1.551 local terms energy: -262.501777 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -75.087 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: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -792.566611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.566611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.478460 (E_RNA) where: Base-Base interactions energy: -552.841 where: short stacking energy: -233.879 Base-Backbone interact. energy: -1.074 local terms energy: -239.562944 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -69.167 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: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -790.028389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.028389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.325744 (E_RNA) where: Base-Base interactions energy: -549.169 where: short stacking energy: -239.432 Base-Backbone interact. energy: -0.485 local terms energy: -241.672031 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -73.188 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: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -778.248614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.248614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.464983 (E_RNA) where: Base-Base interactions energy: -517.485 where: short stacking energy: -228.004 Base-Backbone interact. energy: -0.855 local terms energy: -261.124767 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -42.655 tors. eta vs tors. theta energy: -73.156 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: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -737.931203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.931203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.634242 (E_RNA) where: Base-Base interactions energy: -511.712 where: short stacking energy: -216.684 Base-Backbone interact. energy: 0.396 local terms energy: -227.317698 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -73.749 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: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -638.069617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.069617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.456015 (E_RNA) where: Base-Base interactions energy: -415.532 where: short stacking energy: -182.351 Base-Backbone interact. energy: -0.373 local terms energy: -223.551006 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -57.114 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: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -653.861122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.861122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.071397 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.293 local terms energy: -231.150979 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -604.061204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.061204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.025612 (E_RNA) where: Base-Base interactions energy: -401.937 where: short stacking energy: -157.989 Base-Backbone interact. energy: 0.673 local terms energy: -205.760982 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -611.291032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.291032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.890935 (E_RNA) where: Base-Base interactions energy: -410.405 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.538 local terms energy: -200.948445 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -49.370 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: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -573.173128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.173128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.335878 (E_RNA) where: Base-Base interactions energy: -366.305 where: short stacking energy: -162.679 Base-Backbone interact. energy: 0.426 local terms energy: -210.456574 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -817.863017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.863017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.221951 (E_RNA) where: Base-Base interactions energy: -555.150 where: short stacking energy: -234.624 Base-Backbone interact. energy: -0.918 local terms energy: -263.153567 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -73.901 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: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -807.129621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.129621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.481235 (E_RNA) where: Base-Base interactions energy: -558.191 where: short stacking energy: -232.742 Base-Backbone interact. energy: -0.872 local terms energy: -249.418653 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -73.331 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: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -781.525736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.525736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.196690 (E_RNA) where: Base-Base interactions energy: -538.720 where: short stacking energy: -231.523 Base-Backbone interact. energy: -0.780 local terms energy: -242.697218 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -67.955 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: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -775.392917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.392917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.707639 (E_RNA) where: Base-Base interactions energy: -528.584 where: short stacking energy: -225.268 Base-Backbone interact. energy: -1.550 local terms energy: -246.573400 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -76.559 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: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -771.419608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.419608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.602664 (E_RNA) where: Base-Base interactions energy: -528.260 where: short stacking energy: -235.098 Base-Backbone interact. energy: -0.995 local terms energy: -243.347230 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -73.105 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -650.233288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.233288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.968931 (E_RNA) where: Base-Base interactions energy: -432.590 where: short stacking energy: -186.124 Base-Backbone interact. energy: -0.078 local terms energy: -218.300979 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -56.344 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -637.929477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.929477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.652359 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -201.749 Base-Backbone interact. energy: -0.641 local terms energy: -208.448347 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -605.843957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.843957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.474858 (E_RNA) where: Base-Base interactions energy: -403.684 where: short stacking energy: -180.993 Base-Backbone interact. energy: 0.428 local terms energy: -204.219511 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -57.523 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -606.063825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.063825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.159547 (E_RNA) where: Base-Base interactions energy: -409.057 where: short stacking energy: -181.863 Base-Backbone interact. energy: -1.634 local terms energy: -196.468288 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -55.806 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: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -574.248237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.248237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.601606 (E_RNA) where: Base-Base interactions energy: -383.970 where: short stacking energy: -156.285 Base-Backbone interact. energy: 0.366 local terms energy: -191.997426 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -816.754794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.754794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.458065 (E_RNA) where: Base-Base interactions energy: -566.026 where: short stacking energy: -241.275 Base-Backbone interact. energy: -0.880 local terms energy: -250.552420 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -76.753 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -801.352296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.352296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.007871 (E_RNA) where: Base-Base interactions energy: -549.432 where: short stacking energy: -229.674 Base-Backbone interact. energy: -0.646 local terms energy: -252.929871 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -54.399 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -65.942 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -779.088116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.088116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.686248 (E_RNA) where: Base-Base interactions energy: -527.733 where: short stacking energy: -234.333 Base-Backbone interact. energy: -0.364 local terms energy: -251.589244 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -74.713 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: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -760.350619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.350619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.570856 (E_RNA) where: Base-Base interactions energy: -514.393 where: short stacking energy: -218.102 Base-Backbone interact. energy: 1.185 local terms energy: -249.362520 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -64.938 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -748.877119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.877119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.546123 (E_RNA) where: Base-Base interactions energy: -503.501 where: short stacking energy: -215.135 Base-Backbone interact. energy: 1.301 local terms energy: -248.346160 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -66.220 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -675.448107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.448107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.642347 (E_RNA) where: Base-Base interactions energy: -429.265 where: short stacking energy: -189.225 Base-Backbone interact. energy: -0.815 local terms energy: -246.562361 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -64.674 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: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -635.051136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.051136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.971694 (E_RNA) where: Base-Base interactions energy: -423.942 where: short stacking energy: -183.732 Base-Backbone interact. energy: -0.243 local terms energy: -213.786917 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -59.662 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: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -599.094763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.437179 (E_RNA) where: Base-Base interactions energy: -390.316 where: short stacking energy: -166.759 Base-Backbone interact. energy: 2.342 local terms energy: -212.463402 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -49.848 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: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -595.261927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.261927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.878690 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -173.503 Base-Backbone interact. energy: -0.508 local terms energy: -194.182768 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -577.050604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.050604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.594328 (E_RNA) where: Base-Base interactions energy: -404.721 where: short stacking energy: -163.615 Base-Backbone interact. energy: 2.808 local terms energy: -175.681524 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -40.612 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: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -812.512724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.512724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.895596 (E_RNA) where: Base-Base interactions energy: -551.087 where: short stacking energy: -246.064 Base-Backbone interact. energy: -0.617 local terms energy: -261.191082 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -72.218 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: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -793.187284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.187284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.928932 (E_RNA) where: Base-Base interactions energy: -540.472 where: short stacking energy: -229.268 Base-Backbone interact. energy: 0.471 local terms energy: -254.928093 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -59.512 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -69.397 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: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -770.496039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.496039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.310482 (E_RNA) where: Base-Base interactions energy: -530.260 where: short stacking energy: -219.377 Base-Backbone interact. energy: -0.529 local terms energy: -241.520940 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -69.802 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: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -741.855870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.855870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.849537 (E_RNA) where: Base-Base interactions energy: -501.929 where: short stacking energy: -219.089 Base-Backbone interact. energy: -0.755 local terms energy: -240.165050 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -64.383 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: 321 Temperature: 1.100000 Total energy: -761.757198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.757198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.718536 (E_RNA) where: Base-Base interactions energy: -531.060 where: short stacking energy: -223.843 Base-Backbone interact. energy: -1.309 local terms energy: -232.349741 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -70.376 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: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -653.826700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.826700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.421474 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -181.173 Base-Backbone interact. energy: -0.957 local terms energy: -236.497119 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -56.778 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: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -641.345298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.345298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.134829 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -208.454 Base-Backbone interact. energy: -0.918 local terms energy: -205.915574 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -62.541 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -602.784005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.784005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356398 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -188.735 Base-Backbone interact. energy: -0.027 local terms energy: -182.710201 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.320 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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -605.712649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.712649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.269662 (E_RNA) where: Base-Base interactions energy: -389.966 where: short stacking energy: -174.740 Base-Backbone interact. energy: -1.432 local terms energy: -216.871345 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -54.197 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: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -575.192585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.192585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.578914 (E_RNA) where: Base-Base interactions energy: -386.911 where: short stacking energy: -153.244 Base-Backbone interact. energy: 0.525 local terms energy: -191.192453 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -814.658521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.658521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.543367 (E_RNA) where: Base-Base interactions energy: -545.574 where: short stacking energy: -232.386 Base-Backbone interact. energy: -0.893 local terms energy: -269.075711 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -76.304 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: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -797.577398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.577398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.383337 (E_RNA) where: Base-Base interactions energy: -540.091 where: short stacking energy: -237.865 Base-Backbone interact. energy: -2.171 local terms energy: -257.121577 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -74.607 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: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -784.710306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.710306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.521028 (E_RNA) where: Base-Base interactions energy: -527.102 where: short stacking energy: -223.831 Base-Backbone interact. energy: -0.722 local terms energy: -258.696906 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -73.243 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: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -765.575500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.575500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.418414 (E_RNA) where: Base-Base interactions energy: -524.493 where: short stacking energy: -202.962 Base-Backbone interact. energy: 0.063 local terms energy: -242.988846 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -71.961 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: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -763.429534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.429534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.118317 (E_RNA) where: Base-Base interactions energy: -524.555 where: short stacking energy: -230.583 Base-Backbone interact. energy: 2.539 local terms energy: -242.102645 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -75.936 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: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -649.867836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.867836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.347802 (E_RNA) where: Base-Base interactions energy: -435.762 where: short stacking energy: -187.624 Base-Backbone interact. energy: -2.624 local terms energy: -211.962176 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -639.756268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.756268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.037532 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -183.353 Base-Backbone interact. energy: -0.236 local terms energy: -215.299319 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -49.430 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: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -595.976247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.976247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.617447 (E_RNA) where: Base-Base interactions energy: -395.763 where: short stacking energy: -160.296 Base-Backbone interact. energy: 1.441 local terms energy: -203.295056 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -49.334 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: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -580.927002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773352 (E_RNA) where: Base-Base interactions energy: -406.884 where: short stacking energy: -179.283 Base-Backbone interact. energy: -0.906 local terms energy: -173.983434 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -48.534 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: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -582.802698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.802698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.279385 (E_RNA) where: Base-Base interactions energy: -390.337 where: short stacking energy: -146.088 Base-Backbone interact. energy: -0.670 local terms energy: -193.272444 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -816.857985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.857985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.391543 (E_RNA) where: Base-Base interactions energy: -571.563 where: short stacking energy: -247.335 Base-Backbone interact. energy: 0.251 local terms energy: -246.080364 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -76.471 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: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -792.183558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.183558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.407044 (E_RNA) where: Base-Base interactions energy: -556.063 where: short stacking energy: -231.344 Base-Backbone interact. energy: -0.349 local terms energy: -236.995586 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -76.757 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: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -779.843548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.843548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.379731 (E_RNA) where: Base-Base interactions energy: -535.530 where: short stacking energy: -225.542 Base-Backbone interact. energy: -0.317 local terms energy: -245.532583 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -70.588 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: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -755.089126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.089126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.378966 (E_RNA) where: Base-Base interactions energy: -536.554 where: short stacking energy: -227.089 Base-Backbone interact. energy: -0.380 local terms energy: -218.445120 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -754.456709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.456709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.785695 (E_RNA) where: Base-Base interactions energy: -521.952 where: short stacking energy: -220.559 Base-Backbone interact. energy: -0.881 local terms energy: -232.952736 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -73.524 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: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -645.106682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.106682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.303606 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -192.419 Base-Backbone interact. energy: -0.220 local terms energy: -219.278859 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -62.599 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: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -626.695759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.695759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.663631 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -176.481 Base-Backbone interact. energy: -0.924 local terms energy: -209.327079 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -613.884873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.884873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.033144 (E_RNA) where: Base-Base interactions energy: -417.434 where: short stacking energy: -174.050 Base-Backbone interact. energy: -0.301 local terms energy: -197.298427 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -616.842223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.842223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.912045 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -173.471 Base-Backbone interact. energy: -0.748 local terms energy: -197.570222 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -54.330 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -553.458913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.458913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.662566 (E_RNA) where: Base-Base interactions energy: -364.345 where: short stacking energy: -157.244 Base-Backbone interact. energy: 0.088 local terms energy: -190.405686 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -40.587 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: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -819.500778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.500778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.992059 (E_RNA) where: Base-Base interactions energy: -560.721 where: short stacking energy: -231.707 Base-Backbone interact. energy: 0.513 local terms energy: -262.784549 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -74.342 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -789.085051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.085051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.044733 (E_RNA) where: Base-Base interactions energy: -542.481 where: short stacking energy: -230.065 Base-Backbone interact. energy: -0.927 local terms energy: -246.635918 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -68.509 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: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -778.290190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.290190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.519267 (E_RNA) where: Base-Base interactions energy: -531.988 where: short stacking energy: -226.810 Base-Backbone interact. energy: -0.240 local terms energy: -247.291288 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -72.774 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: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -790.039392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.039392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.765836 (E_RNA) where: Base-Base interactions energy: -536.454 where: short stacking energy: -223.136 Base-Backbone interact. energy: 0.551 local terms energy: -254.862972 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -71.674 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -711.524335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.524335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.056927 (E_RNA) where: Base-Base interactions energy: -479.947 where: short stacking energy: -217.859 Base-Backbone interact. energy: 1.168 local terms energy: -234.277859 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -64.635 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: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -656.493210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.493210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.953966 (E_RNA) where: Base-Base interactions energy: -425.878 where: short stacking energy: -194.006 Base-Backbone interact. energy: -0.060 local terms energy: -231.015755 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -626.429542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.429542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.990394 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -173.167 Base-Backbone interact. energy: -1.449 local terms energy: -209.818013 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -50.893 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: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -597.357055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.357055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.444808 (E_RNA) where: Base-Base interactions energy: -388.661 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.799 local terms energy: -210.984864 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -586.253272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.253272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.681046 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -170.815 Base-Backbone interact. energy: 0.431 local terms energy: -189.737418 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -566.756460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.756460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.961485 (E_RNA) where: Base-Base interactions energy: -380.988 where: short stacking energy: -154.937 Base-Backbone interact. energy: -1.179 local terms energy: -185.794940 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -45.347 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: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -808.131291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.131291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.986243 (E_RNA) where: Base-Base interactions energy: -550.005 where: short stacking energy: -235.406 Base-Backbone interact. energy: -0.020 local terms energy: -258.962023 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -73.940 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -800.074278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.074278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.961460 (E_RNA) where: Base-Base interactions energy: -537.064 where: short stacking energy: -221.833 Base-Backbone interact. energy: -1.378 local terms energy: -262.519358 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -74.056 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: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -789.679711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.679711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.158867 (E_RNA) where: Base-Base interactions energy: -537.451 where: short stacking energy: -219.096 Base-Backbone interact. energy: -1.575 local terms energy: -251.133041 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -71.520 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: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -783.371659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.371659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.162391 (E_RNA) where: Base-Base interactions energy: -556.359 where: short stacking energy: -232.746 Base-Backbone interact. energy: -0.318 local terms energy: -228.484881 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -69.591 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: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -711.625646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.625646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.242784 (E_RNA) where: Base-Base interactions energy: -471.806 where: short stacking energy: -205.056 Base-Backbone interact. energy: 0.208 local terms energy: -241.644014 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -65.140 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -674.878950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.878950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.781725 (E_RNA) where: Base-Base interactions energy: -455.948 where: short stacking energy: -211.062 Base-Backbone interact. energy: 0.285 local terms energy: -221.119171 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -61.538 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: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -623.021968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.021968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.650582 (E_RNA) where: Base-Base interactions energy: -412.410 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.885 local terms energy: -210.355974 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -55.946 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -595.514590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.848152 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.607 local terms energy: -185.739208 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -595.229911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.229911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.951611 (E_RNA) where: Base-Base interactions energy: -406.376 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.150 local terms energy: -189.425322 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -51.419 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: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -579.647425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.647425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.318479 (E_RNA) where: Base-Base interactions energy: -401.400 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.162 local terms energy: -179.756206 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -44.647 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: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -814.547669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.547669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.957715 (E_RNA) where: Base-Base interactions energy: -553.852 where: short stacking energy: -230.183 Base-Backbone interact. energy: -0.107 local terms energy: -260.998943 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -68.668 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -798.421079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.421079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.967750 (E_RNA) where: Base-Base interactions energy: -533.888 where: short stacking energy: -219.338 Base-Backbone interact. energy: -1.780 local terms energy: -263.300012 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -74.529 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: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -771.123318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.123318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.838475 (E_RNA) where: Base-Base interactions energy: -524.846 where: short stacking energy: -237.641 Base-Backbone interact. energy: -2.255 local terms energy: -244.737725 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -74.074 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: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -776.394184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.394184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.622746 (E_RNA) where: Base-Base interactions energy: -529.697 where: short stacking energy: -222.444 Base-Backbone interact. energy: -0.747 local terms energy: -246.178786 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -73.281 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -676.509297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.509297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.420394 (E_RNA) where: Base-Base interactions energy: -448.155 where: short stacking energy: -187.724 Base-Backbone interact. energy: 1.111 local terms energy: -230.376185 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -54.314 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -656.029353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.029353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.769563 (E_RNA) where: Base-Base interactions energy: -426.473 where: short stacking energy: -176.533 Base-Backbone interact. energy: 0.156 local terms energy: -230.452846 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -61.008 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: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -634.735659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.735659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.547733 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.991 local terms energy: -215.053344 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -52.801 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: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -609.440106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.440106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.581680 (E_RNA) where: Base-Base interactions energy: -419.923 where: short stacking energy: -174.910 Base-Backbone interact. energy: -0.728 local terms energy: -189.930825 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -45.713 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -633.822951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.822951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.908200 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -174.532 Base-Backbone interact. energy: -0.652 local terms energy: -215.828774 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -48.973 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: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -581.482617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.482617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.350702 (E_RNA) where: Base-Base interactions energy: -369.043 where: short stacking energy: -140.503 Base-Backbone interact. energy: -0.604 local terms energy: -212.703410 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -43.310 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: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -828.058491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.058491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.917237 (E_RNA) where: Base-Base interactions energy: -562.535 where: short stacking energy: -240.178 Base-Backbone interact. energy: -0.977 local terms energy: -265.404305 where: bonds (distance) C4'-P energy: -56.218 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -75.248 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: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -795.666838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.666838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.670736 (E_RNA) where: Base-Base interactions energy: -545.545 where: short stacking energy: -220.360 Base-Backbone interact. energy: -0.346 local terms energy: -250.779855 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -74.882 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: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -775.644177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.644177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.773181 (E_RNA) where: Base-Base interactions energy: -536.178 where: short stacking energy: -236.911 Base-Backbone interact. energy: -0.884 local terms energy: -239.710650 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -72.415 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: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -783.452926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.452926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.855775 (E_RNA) where: Base-Base interactions energy: -531.835 where: short stacking energy: -230.685 Base-Backbone interact. energy: -0.915 local terms energy: -252.105984 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -75.757 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -688.451187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.451187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.834958 (E_RNA) where: Base-Base interactions energy: -467.141 where: short stacking energy: -197.589 Base-Backbone interact. energy: -2.254 local terms energy: -220.439915 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -55.496 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: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -666.782444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.782444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.910662 (E_RNA) where: Base-Base interactions energy: -468.388 where: short stacking energy: -194.701 Base-Backbone interact. energy: 0.364 local terms energy: -199.886593 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -57.012 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -636.442166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.442166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.822962 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -192.651 Base-Backbone interact. energy: -0.223 local terms energy: -214.005699 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -611.673710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.673710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.019491 (E_RNA) where: Base-Base interactions energy: -416.176 where: short stacking energy: -173.867 Base-Backbone interact. energy: -1.586 local terms energy: -195.257306 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -45.184 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: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -609.314512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.314512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.897070 (E_RNA) where: Base-Base interactions energy: -407.646 where: short stacking energy: -183.323 Base-Backbone interact. energy: -0.654 local terms energy: -203.596254 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -57.723 Dist. restrs. and SS energy: 2.583 (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: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -577.034646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.034646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.231961 (E_RNA) where: Base-Base interactions energy: -401.823 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.119 local terms energy: -178.289999 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -807.074604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.074604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.830622 (E_RNA) where: Base-Base interactions energy: -559.837 where: short stacking energy: -241.137 Base-Backbone interact. energy: -0.186 local terms energy: -247.807156 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -81.809 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: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -824.386815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.386815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.881897 (E_RNA) where: Base-Base interactions energy: -553.774 where: short stacking energy: -245.658 Base-Backbone interact. energy: -0.030 local terms energy: -271.077385 where: bonds (distance) C4'-P energy: -50.331 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -79.360 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -792.833703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.833703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.875529 (E_RNA) where: Base-Base interactions energy: -542.829 where: short stacking energy: -241.776 Base-Backbone interact. energy: -1.171 local terms energy: -249.875508 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -75.664 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -776.094269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.094269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.037289 (E_RNA) where: Base-Base interactions energy: -550.559 where: short stacking energy: -229.357 Base-Backbone interact. energy: 0.301 local terms energy: -226.779002 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -68.623 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: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -721.104736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.104736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.782690 (E_RNA) where: Base-Base interactions energy: -493.209 where: short stacking energy: -205.496 Base-Backbone interact. energy: -1.897 local terms energy: -227.676826 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -64.445 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: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -656.878588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.878588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.710941 (E_RNA) where: Base-Base interactions energy: -445.399 where: short stacking energy: -199.113 Base-Backbone interact. energy: -0.265 local terms energy: -212.046069 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -58.858 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: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -630.415487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.415487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.738869 (E_RNA) where: Base-Base interactions energy: -410.464 where: short stacking energy: -176.068 Base-Backbone interact. energy: -0.174 local terms energy: -221.100946 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -590.876258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.876258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.626439 (E_RNA) where: Base-Base interactions energy: -386.591 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.376 local terms energy: -204.660091 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -45.533 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: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -602.660298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.660298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.174290 (E_RNA) where: Base-Base interactions energy: -394.447 where: short stacking energy: -170.058 Base-Backbone interact. energy: 0.265 local terms energy: -208.993090 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.955 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: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -607.921919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.921919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.505859 (E_RNA) where: Base-Base interactions energy: -409.831 where: short stacking energy: -163.568 Base-Backbone interact. energy: -1.934 local terms energy: -197.740333 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -816.951006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.951006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.465966 (E_RNA) where: Base-Base interactions energy: -565.446 where: short stacking energy: -224.611 Base-Backbone interact. energy: -0.932 local terms energy: -251.087590 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -74.097 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: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -808.444975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.444975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.705034 (E_RNA) where: Base-Base interactions energy: -578.560 where: short stacking energy: -245.800 Base-Backbone interact. energy: -2.023 local terms energy: -229.122123 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -68.067 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: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -797.119245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.119245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.740826 (E_RNA) where: Base-Base interactions energy: -540.217 where: short stacking energy: -230.312 Base-Backbone interact. energy: -0.450 local terms energy: -257.073465 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -73.798 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -773.500311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.500311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.298486 (E_RNA) where: Base-Base interactions energy: -521.560 where: short stacking energy: -224.133 Base-Backbone interact. energy: 0.474 local terms energy: -253.211893 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -76.496 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: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -691.271945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.271945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.362706 (E_RNA) where: Base-Base interactions energy: -463.937 where: short stacking energy: -191.474 Base-Backbone interact. energy: -1.153 local terms energy: -229.272579 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -54.366 Dist. restrs. and SS energy: 3.091 (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: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -669.027357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.027357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.829566 (E_RNA) where: Base-Base interactions energy: -437.124 where: short stacking energy: -190.769 Base-Backbone interact. energy: -1.304 local terms energy: -232.401588 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -56.651 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: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -639.974352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.974352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.200412 (E_RNA) where: Base-Base interactions energy: -419.715 where: short stacking energy: -187.095 Base-Backbone interact. energy: -0.976 local terms energy: -221.508913 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -55.206 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -613.432627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.432627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.993636 (E_RNA) where: Base-Base interactions energy: -416.642 where: short stacking energy: -178.033 Base-Backbone interact. energy: -1.648 local terms energy: -196.703287 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -50.769 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: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -580.711859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.711859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.079116 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -176.043 Base-Backbone interact. energy: 1.559 local terms energy: -190.411994 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -592.410685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.410685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.460653 (E_RNA) where: Base-Base interactions energy: -400.191 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.694 local terms energy: -193.575428 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -49.360 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: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -829.799040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.799040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.318872 (E_RNA) where: Base-Base interactions energy: -574.231 where: short stacking energy: -241.934 Base-Backbone interact. energy: -0.635 local terms energy: -255.452795 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -77.615 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -802.923517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.923517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.131576 (E_RNA) where: Base-Base interactions energy: -548.527 where: short stacking energy: -230.406 Base-Backbone interact. energy: 2.267 local terms energy: -257.871335 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -76.618 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: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -804.957945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.957945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.744376 (E_RNA) where: Base-Base interactions energy: -548.350 where: short stacking energy: -235.909 Base-Backbone interact. energy: -0.416 local terms energy: -256.978533 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -75.310 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -762.605792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.605792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.718344 (E_RNA) where: Base-Base interactions energy: -514.477 where: short stacking energy: -220.387 Base-Backbone interact. energy: -0.106 local terms energy: -250.135623 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -69.394 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -718.859258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.859258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.446284 (E_RNA) where: Base-Base interactions energy: -489.931 where: short stacking energy: -203.903 Base-Backbone interact. energy: -0.379 local terms energy: -229.135884 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -65.552 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: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -663.831800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.831800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.378962 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -199.236 Base-Backbone interact. energy: -0.493 local terms energy: -227.522218 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -57.140 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: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -642.404452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.404452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.690251 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -175.288 Base-Backbone interact. energy: -0.119 local terms energy: -217.673678 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -51.946 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: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -622.001977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.001977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.874433 (E_RNA) where: Base-Base interactions energy: -410.620 where: short stacking energy: -179.352 Base-Backbone interact. energy: 0.053 local terms energy: -212.307484 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -56.032 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: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -583.385814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.385814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.769562 (E_RNA) where: Base-Base interactions energy: -388.822 where: short stacking energy: -169.440 Base-Backbone interact. energy: 2.367 local terms energy: -198.314409 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -47.760 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: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -542.375650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.375650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.082527 (E_RNA) where: Base-Base interactions energy: -353.135 where: short stacking energy: -149.308 Base-Backbone interact. energy: 1.850 local terms energy: -199.797337 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 8.707 (S_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: 331 Temperature: 0.900000 Total energy: -819.312856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.312856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.737622 (E_RNA) where: Base-Base interactions energy: -570.873 where: short stacking energy: -235.902 Base-Backbone interact. energy: -0.417 local terms energy: -249.447868 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -68.615 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: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -790.548729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.548729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.014288 (E_RNA) where: Base-Base interactions energy: -535.377 where: short stacking energy: -238.245 Base-Backbone interact. energy: -0.879 local terms energy: -255.757822 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -68.803 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -799.845928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.845928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.303998 (E_RNA) where: Base-Base interactions energy: -540.611 where: short stacking energy: -223.446 Base-Backbone interact. energy: -0.098 local terms energy: -259.595533 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -73.483 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -786.682042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.682042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.921172 (E_RNA) where: Base-Base interactions energy: -529.678 where: short stacking energy: -222.162 Base-Backbone interact. energy: 0.741 local terms energy: -259.983886 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -76.163 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -674.933018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.933018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.027834 (E_RNA) where: Base-Base interactions energy: -465.438 where: short stacking energy: -191.264 Base-Backbone interact. energy: -0.082 local terms energy: -211.507468 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -58.891 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -644.500753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.500753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.897381 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -190.810 Base-Backbone interact. energy: -1.732 local terms energy: -216.286470 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -55.949 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -640.066462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.066462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.110192 (E_RNA) where: Base-Base interactions energy: -431.970 where: short stacking energy: -182.793 Base-Backbone interact. energy: -0.409 local terms energy: -208.730922 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -56.982 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -624.379390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.379390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.801244 (E_RNA) where: Base-Base interactions energy: -423.371 where: short stacking energy: -189.462 Base-Backbone interact. energy: -0.869 local terms energy: -202.560954 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -60.614 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: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -589.579096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.579096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.340436 (E_RNA) where: Base-Base interactions energy: -382.357 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.250 local terms energy: -207.733157 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -49.628 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -563.199746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.199746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.215168 (E_RNA) where: Base-Base interactions energy: -373.992 where: short stacking energy: -159.884 Base-Backbone interact. energy: 1.454 local terms energy: -192.677645 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -808.733780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.733780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.526614 (E_RNA) where: Base-Base interactions energy: -552.519 where: short stacking energy: -238.906 Base-Backbone interact. energy: 1.687 local terms energy: -258.694546 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -75.176 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: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -770.264734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.264734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.540391 (E_RNA) where: Base-Base interactions energy: -520.944 where: short stacking energy: -229.318 Base-Backbone interact. energy: -0.424 local terms energy: -250.172374 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -68.965 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: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -782.041757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.041757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.319590 (E_RNA) where: Base-Base interactions energy: -527.249 where: short stacking energy: -223.541 Base-Backbone interact. energy: -1.443 local terms energy: -255.628144 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -71.886 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -775.835626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.835626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.945410 (E_RNA) where: Base-Base interactions energy: -538.296 where: short stacking energy: -233.914 Base-Backbone interact. energy: -0.050 local terms energy: -239.598539 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -76.505 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: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -672.303116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.303116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.708296 (E_RNA) where: Base-Base interactions energy: -430.966 where: short stacking energy: -183.456 Base-Backbone interact. energy: 1.953 local terms energy: -243.695088 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -60.184 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: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -671.837729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.837729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.343953 (E_RNA) where: Base-Base interactions energy: -436.166 where: short stacking energy: -205.611 Base-Backbone interact. energy: 0.280 local terms energy: -237.457382 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -58.298 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: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -627.455887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.455887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.100986 (E_RNA) where: Base-Base interactions energy: -420.245 where: short stacking energy: -177.876 Base-Backbone interact. energy: 0.183 local terms energy: -209.038954 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -617.746407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.746407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.360965 (E_RNA) where: Base-Base interactions energy: -398.450 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.541 local terms energy: -219.369236 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -54.326 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -587.824523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.644920 (E_RNA) where: Base-Base interactions energy: -397.500 where: short stacking energy: -171.720 Base-Backbone interact. energy: -0.590 local terms energy: -190.554997 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -51.416 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: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -550.420873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.420873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.024247 (E_RNA) where: Base-Base interactions energy: -360.092 where: short stacking energy: -143.983 Base-Backbone interact. energy: -1.287 local terms energy: -189.644730 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -820.704503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.704503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.120335 (E_RNA) where: Base-Base interactions energy: -566.505 where: short stacking energy: -244.710 Base-Backbone interact. energy: -1.582 local terms energy: -253.033376 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -74.705 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -795.215229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.215229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.685048 (E_RNA) where: Base-Base interactions energy: -545.528 where: short stacking energy: -231.052 Base-Backbone interact. energy: -1.508 local terms energy: -249.649247 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -73.136 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: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -783.832611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.832611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.705063 (E_RNA) where: Base-Base interactions energy: -528.793 where: short stacking energy: -218.433 Base-Backbone interact. energy: -0.180 local terms energy: -255.732522 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -73.846 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: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -766.352435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.352435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.526342 (E_RNA) where: Base-Base interactions energy: -522.763 where: short stacking energy: -210.621 Base-Backbone interact. energy: -0.647 local terms energy: -246.116213 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -67.879 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -685.926229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.926229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.542554 (E_RNA) where: Base-Base interactions energy: -452.372 where: short stacking energy: -197.149 Base-Backbone interact. energy: -0.193 local terms energy: -234.977925 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -64.850 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: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -647.092001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.092001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.632470 (E_RNA) where: Base-Base interactions energy: -460.968 where: short stacking energy: -204.519 Base-Backbone interact. energy: -0.640 local terms energy: -186.024586 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -52.245 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: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -622.382504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.382504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.071860 (E_RNA) where: Base-Base interactions energy: -427.467 where: short stacking energy: -174.644 Base-Backbone interact. energy: -1.508 local terms energy: -194.097101 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -609.400477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.400477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.127225 (E_RNA) where: Base-Base interactions energy: -408.481 where: short stacking energy: -165.990 Base-Backbone interact. energy: 2.790 local terms energy: -207.436109 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -596.579779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.579779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.689780 (E_RNA) where: Base-Base interactions energy: -403.056 where: short stacking energy: -179.169 Base-Backbone interact. energy: -0.764 local terms energy: -193.869720 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -50.970 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: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -570.614444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.614444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.730415 (E_RNA) where: Base-Base interactions energy: -368.242 where: short stacking energy: -152.972 Base-Backbone interact. energy: 1.299 local terms energy: -205.788048 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -46.940 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: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -834.650638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.650638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.334860 (E_RNA) where: Base-Base interactions energy: -571.723 where: short stacking energy: -249.840 Base-Backbone interact. energy: -0.032 local terms energy: -263.580237 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -77.659 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -796.025603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.025603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.410592 (E_RNA) where: Base-Base interactions energy: -539.383 where: short stacking energy: -236.950 Base-Backbone interact. energy: -1.413 local terms energy: -255.614590 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -72.064 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -780.872157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.872157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.032733 (E_RNA) where: Base-Base interactions energy: -533.729 where: short stacking energy: -216.328 Base-Backbone interact. energy: 0.491 local terms energy: -248.795023 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -65.355 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: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -760.947892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.947892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.156354 (E_RNA) where: Base-Base interactions energy: -518.091 where: short stacking energy: -212.839 Base-Backbone interact. energy: -1.002 local terms energy: -243.063301 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -71.153 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: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -673.027061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.027061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.755013 (E_RNA) where: Base-Base interactions energy: -448.392 where: short stacking energy: -194.146 Base-Backbone interact. energy: -0.699 local terms energy: -225.664393 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -60.041 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: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -674.127209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.127209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.033353 (E_RNA) where: Base-Base interactions energy: -443.546 where: short stacking energy: -199.224 Base-Backbone interact. energy: -1.029 local terms energy: -230.459186 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -63.617 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: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -643.375247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.375247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.793588 (E_RNA) where: Base-Base interactions energy: -429.859 where: short stacking energy: -188.048 Base-Backbone interact. energy: -0.285 local terms energy: -213.650097 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -56.366 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -611.457147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.457147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.713355 (E_RNA) where: Base-Base interactions energy: -407.304 where: short stacking energy: -177.831 Base-Backbone interact. energy: -1.051 local terms energy: -203.358552 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -592.178316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.178316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.482386 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.766 local terms energy: -182.538507 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -37.858 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: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -578.205186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.205186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.430736 (E_RNA) where: Base-Base interactions energy: -381.924 where: short stacking energy: -161.775 Base-Backbone interact. energy: -1.383 local terms energy: -196.123581 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -825.357208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.357208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.295202 (E_RNA) where: Base-Base interactions energy: -566.173 where: short stacking energy: -240.240 Base-Backbone interact. energy: -1.454 local terms energy: -259.668836 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -75.401 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -776.410972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.410972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.963292 (E_RNA) where: Base-Base interactions energy: -537.111 where: short stacking energy: -229.155 Base-Backbone interact. energy: -0.867 local terms energy: -238.984630 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -67.937 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: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -784.547708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.547708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.477913 (E_RNA) where: Base-Base interactions energy: -541.612 where: short stacking energy: -238.042 Base-Backbone interact. energy: -0.184 local terms energy: -243.681568 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -75.121 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: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -769.238405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.238405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.774716 (E_RNA) where: Base-Base interactions energy: -535.318 where: short stacking energy: -228.582 Base-Backbone interact. energy: -0.350 local terms energy: -234.106351 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -72.852 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: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -698.433505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.433505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.130460 (E_RNA) where: Base-Base interactions energy: -469.286 where: short stacking energy: -213.382 Base-Backbone interact. energy: -0.452 local terms energy: -229.392213 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -60.324 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -666.046900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.046900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.232257 (E_RNA) where: Base-Base interactions energy: -455.957 where: short stacking energy: -198.643 Base-Backbone interact. energy: -0.257 local terms energy: -211.017754 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -54.715 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: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -619.557886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.557886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.355786 (E_RNA) where: Base-Base interactions energy: -427.301 where: short stacking energy: -197.090 Base-Backbone interact. energy: -0.884 local terms energy: -192.170144 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -57.429 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -623.984977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.984977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.563384 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -173.868 Base-Backbone interact. energy: -1.382 local terms energy: -211.338249 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -53.056 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: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -598.512000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.512000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.775484 (E_RNA) where: Base-Base interactions energy: -408.291 where: short stacking energy: -183.523 Base-Backbone interact. energy: -1.211 local terms energy: -190.274447 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -47.820 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -581.533758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.533758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.487908 (E_RNA) where: Base-Base interactions energy: -382.896 where: short stacking energy: -156.072 Base-Backbone interact. energy: -1.356 local terms energy: -198.235842 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -823.779974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.779974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.902082 (E_RNA) where: Base-Base interactions energy: -563.968 where: short stacking energy: -239.753 Base-Backbone interact. energy: -1.401 local terms energy: -259.532402 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -80.356 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: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -782.654012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.654012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.982102 (E_RNA) where: Base-Base interactions energy: -522.674 where: short stacking energy: -231.288 Base-Backbone interact. energy: -1.148 local terms energy: -259.159778 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -73.195 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: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -777.255841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.255841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.843439 (E_RNA) where: Base-Base interactions energy: -533.326 where: short stacking energy: -222.159 Base-Backbone interact. energy: -0.371 local terms energy: -244.146649 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -72.846 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: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -765.260780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.260780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.272806 (E_RNA) where: Base-Base interactions energy: -535.208 where: short stacking energy: -229.300 Base-Backbone interact. energy: -2.126 local terms energy: -228.938420 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -68.331 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: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -674.670816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.670816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.772675 (E_RNA) where: Base-Base interactions energy: -451.638 where: short stacking energy: -198.488 Base-Backbone interact. energy: -1.608 local terms energy: -222.526596 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -55.246 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: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -657.460461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.460461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.929656 (E_RNA) where: Base-Base interactions energy: -462.352 where: short stacking energy: -201.296 Base-Backbone interact. energy: -0.757 local terms energy: -195.821045 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -635.733189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.733189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.526800 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -189.354 Base-Backbone interact. energy: -0.475 local terms energy: -215.845934 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -54.009 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -603.899555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.899555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.613822 (E_RNA) where: Base-Base interactions energy: -392.934 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.233 local terms energy: -211.446486 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -583.526860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.526860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.603601 (E_RNA) where: Base-Base interactions energy: -384.998 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.597 local terms energy: -199.008635 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -579.829325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.829325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.470043 (E_RNA) where: Base-Base interactions energy: -398.264 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.125 local terms energy: -182.080680 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -46.343 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: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -820.000073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.000073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.565373 (E_RNA) where: Base-Base interactions energy: -561.664 where: short stacking energy: -234.648 Base-Backbone interact. energy: -0.225 local terms energy: -259.676436 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -73.293 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: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -779.826194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.826194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.390477 (E_RNA) where: Base-Base interactions energy: -528.045 where: short stacking energy: -214.063 Base-Backbone interact. energy: -1.648 local terms energy: -250.697515 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -65.563 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: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -802.410540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.410540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.305781 (E_RNA) where: Base-Base interactions energy: -557.515 where: short stacking energy: -234.760 Base-Backbone interact. energy: -0.354 local terms energy: -245.436594 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -67.282 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: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -766.293134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.293134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.934340 (E_RNA) where: Base-Base interactions energy: -533.139 where: short stacking energy: -229.690 Base-Backbone interact. energy: -1.424 local terms energy: -232.371063 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -63.421 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: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -706.284347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.284347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.246202 (E_RNA) where: Base-Base interactions energy: -468.086 where: short stacking energy: -194.410 Base-Backbone interact. energy: -0.474 local terms energy: -238.686098 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -63.308 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -668.213052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.213052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.591330 (E_RNA) where: Base-Base interactions energy: -454.577 where: short stacking energy: -195.018 Base-Backbone interact. energy: -1.436 local terms energy: -212.578496 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -57.005 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: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -632.261197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.261197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.891879 (E_RNA) where: Base-Base interactions energy: -436.945 where: short stacking energy: -172.819 Base-Backbone interact. energy: -2.170 local terms energy: -193.777347 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -49.830 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: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -620.199456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.199456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.560538 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -179.293 Base-Backbone interact. energy: -0.840 local terms energy: -203.371097 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -57.994 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: 337 Temperature: 1.300000 Total energy: -588.212413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.212413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.314842 (E_RNA) where: Base-Base interactions energy: -392.879 where: short stacking energy: -167.223 Base-Backbone interact. energy: 1.197 local terms energy: -197.632374 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -49.789 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: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -550.901192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.901192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.694591 (E_RNA) where: Base-Base interactions energy: -386.404 where: short stacking energy: -161.841 Base-Backbone interact. energy: -2.677 local terms energy: -162.613346 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -43.273 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: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -807.759910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.759910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.971014 (E_RNA) where: Base-Base interactions energy: -541.809 where: short stacking energy: -236.984 Base-Backbone interact. energy: -3.012 local terms energy: -264.149718 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -59.875 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -73.137 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: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -785.421347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.421347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.717562 (E_RNA) where: Base-Base interactions energy: -546.377 where: short stacking energy: -233.990 Base-Backbone interact. energy: 0.295 local terms energy: -239.635957 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -64.465 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -787.667450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.667450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.170227 (E_RNA) where: Base-Base interactions energy: -530.679 where: short stacking energy: -212.971 Base-Backbone interact. energy: -0.738 local terms energy: -256.753982 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -65.238 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: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -753.127021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.127021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.751417 (E_RNA) where: Base-Base interactions energy: -526.149 where: short stacking energy: -220.475 Base-Backbone interact. energy: -1.113 local terms energy: -226.490343 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -65.768 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: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -668.986820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.986820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.818233 (E_RNA) where: Base-Base interactions energy: -433.113 where: short stacking energy: -190.775 Base-Backbone interact. energy: -0.129 local terms energy: -236.576115 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -63.971 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: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -691.161571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.161571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.345180 (E_RNA) where: Base-Base interactions energy: -460.902 where: short stacking energy: -205.824 Base-Backbone interact. energy: 0.726 local terms energy: -232.169200 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -65.577 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -623.206642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.206642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.820795 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -185.348 Base-Backbone interact. energy: 0.999 local terms energy: -207.962948 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -603.665426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.665426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.732428 (E_RNA) where: Base-Base interactions energy: -424.422 where: short stacking energy: -165.290 Base-Backbone interact. energy: -2.442 local terms energy: -178.868512 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -605.315041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.315041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.867918 (E_RNA) where: Base-Base interactions energy: -406.809 where: short stacking energy: -169.976 Base-Backbone interact. energy: 0.838 local terms energy: -201.896707 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -51.087 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: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -575.144799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.144799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.316458 (E_RNA) where: Base-Base interactions energy: -381.225 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.622 local terms energy: -194.468985 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -56.186 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: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -815.094983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.094983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.993078 (E_RNA) where: Base-Base interactions energy: -571.626 where: short stacking energy: -239.031 Base-Backbone interact. energy: -0.668 local terms energy: -243.698772 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -73.915 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: 339 Temperature: 0.950000 Total energy: -806.882908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.882908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.100855 (E_RNA) where: Base-Base interactions energy: -549.150 where: short stacking energy: -248.318 Base-Backbone interact. energy: -0.519 local terms energy: -257.432028 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -74.871 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -779.857950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.857950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.208439 (E_RNA) where: Base-Base interactions energy: -534.253 where: short stacking energy: -228.393 Base-Backbone interact. energy: 1.082 local terms energy: -247.038188 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -77.652 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: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -746.301887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.301887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.750242 (E_RNA) where: Base-Base interactions energy: -505.451 where: short stacking energy: -218.230 Base-Backbone interact. energy: -0.575 local terms energy: -242.724699 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -65.619 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: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -671.778879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.778879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.129880 (E_RNA) where: Base-Base interactions energy: -441.571 where: short stacking energy: -197.621 Base-Backbone interact. energy: -0.536 local terms energy: -230.022600 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -66.213 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: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -652.533957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.533957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.202551 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -180.690 Base-Backbone interact. energy: -0.278 local terms energy: -230.716685 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -55.004 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: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -648.757818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.757818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.925838 (E_RNA) where: Base-Base interactions energy: -438.511 where: short stacking energy: -189.798 Base-Backbone interact. energy: -0.964 local terms energy: -210.450859 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -54.404 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: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -626.775025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.775025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.595424 (E_RNA) where: Base-Base interactions energy: -430.732 where: short stacking energy: -181.669 Base-Backbone interact. energy: -1.077 local terms energy: -197.785645 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -601.211690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.835559 (E_RNA) where: Base-Base interactions energy: -397.436 where: short stacking energy: -173.519 Base-Backbone interact. energy: -0.975 local terms energy: -203.424692 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -46.814 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -566.690824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.690824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.729212 (E_RNA) where: Base-Base interactions energy: -369.293 where: short stacking energy: -157.767 Base-Backbone interact. energy: 0.390 local terms energy: -199.825735 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -47.644 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: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -825.546959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.546959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.401668 (E_RNA) where: Base-Base interactions energy: -578.243 where: short stacking energy: -238.723 Base-Backbone interact. energy: -0.535 local terms energy: -248.623790 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -70.784 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -782.702101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.702101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.932136 (E_RNA) where: Base-Base interactions energy: -543.663 where: short stacking energy: -224.888 Base-Backbone interact. energy: -1.145 local terms energy: -239.123747 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -69.261 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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -767.232254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.232254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.676213 (E_RNA) where: Base-Base interactions energy: -518.866 where: short stacking energy: -217.281 Base-Backbone interact. energy: -1.342 local terms energy: -247.468586 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -68.065 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: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -752.014328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.014328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.321221 (E_RNA) where: Base-Base interactions energy: -520.960 where: short stacking energy: -231.424 Base-Backbone interact. energy: 0.316 local terms energy: -232.677012 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -67.960 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: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -688.245272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.245272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.384423 (E_RNA) where: Base-Base interactions energy: -464.713 where: short stacking energy: -213.166 Base-Backbone interact. energy: -0.269 local terms energy: -223.402477 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -66.218 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -639.354045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.354045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.824478 (E_RNA) where: Base-Base interactions energy: -417.913 where: short stacking energy: -189.740 Base-Backbone interact. energy: -0.079 local terms energy: -222.832096 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -49.867 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: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -638.665841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.665841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.739967 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -183.695 Base-Backbone interact. energy: 0.582 local terms energy: -216.207048 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -60.652 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: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -620.095003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.095003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.368278 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -185.276 Base-Backbone interact. energy: -0.241 local terms energy: -210.274544 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -57.737 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -604.894873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.894873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.507986 (E_RNA) where: Base-Base interactions energy: -400.815 where: short stacking energy: -179.557 Base-Backbone interact. energy: -0.233 local terms energy: -204.459850 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -574.279745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.183232 (E_RNA) where: Base-Base interactions energy: -385.558 where: short stacking energy: -165.956 Base-Backbone interact. energy: 1.860 local terms energy: -192.484973 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -43.413 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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -831.662075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.662075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.061325 (E_RNA) where: Base-Base interactions energy: -566.360 where: short stacking energy: -231.007 Base-Backbone interact. energy: -0.194 local terms energy: -266.506397 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -78.596 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: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -800.212179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.212179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.713460 (E_RNA) where: Base-Base interactions energy: -546.570 where: short stacking energy: -231.104 Base-Backbone interact. energy: -0.408 local terms energy: -253.736009 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -69.094 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -788.417045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.417045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.046196 (E_RNA) where: Base-Base interactions energy: -546.166 where: short stacking energy: -228.908 Base-Backbone interact. energy: 0.183 local terms energy: -243.062599 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -72.340 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -752.537003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.537003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.356716 (E_RNA) where: Base-Base interactions energy: -519.237 where: short stacking energy: -208.460 Base-Backbone interact. energy: -0.769 local terms energy: -233.350860 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -63.505 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: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -674.713222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.713222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.583647 (E_RNA) where: Base-Base interactions energy: -459.999 where: short stacking energy: -196.403 Base-Backbone interact. energy: -1.080 local terms energy: -214.503951 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -60.381 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -655.198709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.198709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.641603 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -178.689 Base-Backbone interact. energy: -1.039 local terms energy: -218.426063 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -623.908868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.908868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.226217 (E_RNA) where: Base-Base interactions energy: -408.695 where: short stacking energy: -184.429 Base-Backbone interact. energy: -0.188 local terms energy: -216.343227 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -54.251 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: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -598.181926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.181926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.650723 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.669 local terms energy: -204.229160 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -46.827 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: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -577.280326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.280326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.146293 (E_RNA) where: Base-Base interactions energy: -405.804 where: short stacking energy: -178.383 Base-Backbone interact. energy: -0.760 local terms energy: -171.582363 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -47.793 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: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -578.323365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.259587 (E_RNA) where: Base-Base interactions energy: -398.278 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.444 local terms energy: -181.538121 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -47.666 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: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -829.214573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.214573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.186924 (E_RNA) where: Base-Base interactions energy: -566.095 where: short stacking energy: -240.434 Base-Backbone interact. energy: -0.748 local terms energy: -263.344207 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -77.386 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -795.566811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.566811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.826630 (E_RNA) where: Base-Base interactions energy: -545.659 where: short stacking energy: -227.377 Base-Backbone interact. energy: -2.854 local terms energy: -247.313404 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -70.826 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -798.592384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.592384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.494164 (E_RNA) where: Base-Base interactions energy: -547.130 where: short stacking energy: -221.120 Base-Backbone interact. energy: -0.437 local terms energy: -251.927367 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -71.564 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -771.546701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.546701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.228334 (E_RNA) where: Base-Base interactions energy: -519.717 where: short stacking energy: -220.449 Base-Backbone interact. energy: -0.728 local terms energy: -251.782802 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -71.080 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: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -675.191969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.191969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.511199 (E_RNA) where: Base-Base interactions energy: -449.211 where: short stacking energy: -202.184 Base-Backbone interact. energy: -0.118 local terms energy: -228.182225 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -66.755 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: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -642.590539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.590539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.021092 (E_RNA) where: Base-Base interactions energy: -426.560 where: short stacking energy: -200.322 Base-Backbone interact. energy: -0.406 local terms energy: -218.055733 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -61.942 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: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -624.009294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.009294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.042511 (E_RNA) where: Base-Base interactions energy: -413.803 where: short stacking energy: -174.186 Base-Backbone interact. energy: -2.970 local terms energy: -208.270358 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -58.500 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: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -625.535343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.535343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.023873 (E_RNA) where: Base-Base interactions energy: -419.686 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.125 local terms energy: -208.213073 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -49.269 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -594.477618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.477618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.566765 (E_RNA) where: Base-Base interactions energy: -396.752 where: short stacking energy: -179.086 Base-Backbone interact. energy: -0.876 local terms energy: -197.938284 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -572.873418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.873418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.325689 (E_RNA) where: Base-Base interactions energy: -368.143 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.389 local terms energy: -204.792869 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -51.892 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: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -828.321715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.321715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.771768 (E_RNA) where: Base-Base interactions energy: -583.052 where: short stacking energy: -249.252 Base-Backbone interact. energy: 0.204 local terms energy: -246.924166 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -76.509 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: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -810.832353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.832353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.224569 (E_RNA) where: Base-Base interactions energy: -559.457 where: short stacking energy: -229.538 Base-Backbone interact. energy: -0.921 local terms energy: -250.846667 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -70.419 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -804.729359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.729359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.959974 (E_RNA) where: Base-Base interactions energy: -559.881 where: short stacking energy: -239.997 Base-Backbone interact. energy: -1.471 local terms energy: -245.607740 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -71.675 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -748.816201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.816201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.197683 (E_RNA) where: Base-Base interactions energy: -508.193 where: short stacking energy: -205.385 Base-Backbone interact. energy: -0.153 local terms energy: -241.851457 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -59.980 Dist. restrs. and SS energy: 1.381 (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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -658.116080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.116080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.976195 (E_RNA) where: Base-Base interactions energy: -436.901 where: short stacking energy: -197.802 Base-Backbone interact. energy: 0.176 local terms energy: -223.251300 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -63.718 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: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -676.632992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.632992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.057929 (E_RNA) where: Base-Base interactions energy: -464.385 where: short stacking energy: -192.207 Base-Backbone interact. energy: -0.737 local terms energy: -211.935444 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -60.836 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: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -627.338756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.338756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.905015 (E_RNA) where: Base-Base interactions energy: -429.149 where: short stacking energy: -179.973 Base-Backbone interact. energy: -0.574 local terms energy: -199.181489 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -47.919 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: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -610.178203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.178203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.772556 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -174.982 Base-Backbone interact. energy: 1.421 local terms energy: -202.776182 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -58.671 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: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -631.614836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.614836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.786441 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -185.426 Base-Backbone interact. energy: 0.471 local terms energy: -207.030288 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -55.594 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: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -581.217651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.217651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.265371 (E_RNA) where: Base-Base interactions energy: -403.062 where: short stacking energy: -179.590 Base-Backbone interact. energy: -0.387 local terms energy: -178.816405 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -50.435 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: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -824.662074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.662074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.254786 (E_RNA) where: Base-Base interactions energy: -570.764 where: short stacking energy: -248.592 Base-Backbone interact. energy: -0.628 local terms energy: -254.863081 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -74.993 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: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -817.164878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.164878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.238335 (E_RNA) where: Base-Base interactions energy: -550.743 where: short stacking energy: -232.752 Base-Backbone interact. energy: -0.693 local terms energy: -266.802628 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -78.614 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: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -783.395821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.395821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.927172 (E_RNA) where: Base-Base interactions energy: -535.697 where: short stacking energy: -227.911 Base-Backbone interact. energy: -0.295 local terms energy: -247.935093 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -749.809715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.809715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.373976 (E_RNA) where: Base-Base interactions energy: -519.114 where: short stacking energy: -201.097 Base-Backbone interact. energy: -0.120 local terms energy: -231.139756 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -62.938 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -702.821642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.821642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.960452 (E_RNA) where: Base-Base interactions energy: -469.086 where: short stacking energy: -199.062 Base-Backbone interact. energy: 0.232 local terms energy: -235.106452 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -63.074 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -646.547218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.547218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.086210 (E_RNA) where: Base-Base interactions energy: -440.101 where: short stacking energy: -182.787 Base-Backbone interact. energy: -0.371 local terms energy: -207.614256 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -57.677 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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -638.992218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.992218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.275063 (E_RNA) where: Base-Base interactions energy: -418.676 where: short stacking energy: -193.405 Base-Backbone interact. energy: -1.740 local terms energy: -221.858632 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 3.283 (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: 344 Temperature: 1.250000 Total energy: -593.154930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.154930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.492081 (E_RNA) where: Base-Base interactions energy: -401.177 where: short stacking energy: -158.119 Base-Backbone interact. energy: 1.827 local terms energy: -195.142064 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -43.302 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: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -593.115698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.115698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.545710 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -179.132 Base-Backbone interact. energy: -0.438 local terms energy: -170.298528 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -45.805 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: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -566.577042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.577042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.941927 (E_RNA) where: Base-Base interactions energy: -374.610 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.255 local terms energy: -193.077137 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -39.570 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: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -833.418005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.418005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.001562 (E_RNA) where: Base-Base interactions energy: -581.510 where: short stacking energy: -254.991 Base-Backbone interact. energy: -1.034 local terms energy: -251.456962 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -79.114 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -821.787276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.787276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.781316 (E_RNA) where: Base-Base interactions energy: -561.436 where: short stacking energy: -238.935 Base-Backbone interact. energy: -0.203 local terms energy: -261.141444 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -78.262 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: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -774.308929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.308929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.019766 (E_RNA) where: Base-Base interactions energy: -533.578 where: short stacking energy: -212.897 Base-Backbone interact. energy: -0.387 local terms energy: -243.054418 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -68.788 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: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -719.040709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.040709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.705847 (E_RNA) where: Base-Base interactions energy: -503.438 where: short stacking energy: -211.155 Base-Backbone interact. energy: 3.246 local terms energy: -219.514690 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -65.588 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -701.911813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.911813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.808926 (E_RNA) where: Base-Base interactions energy: -479.482 where: short stacking energy: -200.970 Base-Backbone interact. energy: 0.984 local terms energy: -224.310242 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -59.781 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: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -647.615810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.615810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.806561 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -189.718 Base-Backbone interact. energy: 0.324 local terms energy: -226.369887 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -55.523 Dist. restrs. and SS energy: 3.191 (S_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: 345 Temperature: 1.200000 Total energy: -622.384102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.384102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.874692 (E_RNA) where: Base-Base interactions energy: -432.225 where: short stacking energy: -183.295 Base-Backbone interact. energy: -0.232 local terms energy: -192.418037 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 2.491 (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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -615.303983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.303983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.112569 (E_RNA) where: Base-Base interactions energy: -411.989 where: short stacking energy: -182.211 Base-Backbone interact. energy: -1.436 local terms energy: -203.687656 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -59.611 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -603.041444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.041444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.659603 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -170.076 Base-Backbone interact. energy: 0.037 local terms energy: -188.116023 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -551.045196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.045196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.750385 (E_RNA) where: Base-Base interactions energy: -375.171 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.052 local terms energy: -176.527404 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -37.567 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: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -830.052349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.052349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.232204 (E_RNA) where: Base-Base interactions energy: -573.029 where: short stacking energy: -230.515 Base-Backbone interact. energy: -1.060 local terms energy: -256.144027 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -74.874 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -814.471621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.471621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.074153 (E_RNA) where: Base-Base interactions energy: -547.473 where: short stacking energy: -238.367 Base-Backbone interact. energy: -1.126 local terms energy: -266.475543 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -56.106 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -78.935 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: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -778.600122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.600122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.381994 (E_RNA) where: Base-Base interactions energy: -538.230 where: short stacking energy: -216.996 Base-Backbone interact. energy: -1.448 local terms energy: -239.704908 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -63.483 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -725.300959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.300959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.200856 (E_RNA) where: Base-Base interactions energy: -487.804 where: short stacking energy: -223.330 Base-Backbone interact. energy: -1.361 local terms energy: -237.035442 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -64.609 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -657.010405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.010405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.819189 (E_RNA) where: Base-Base interactions energy: -437.667 where: short stacking energy: -205.377 Base-Backbone interact. energy: 0.016 local terms energy: -220.168565 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -56.925 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -684.785535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.785535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.917877 (E_RNA) where: Base-Base interactions energy: -462.098 where: short stacking energy: -210.692 Base-Backbone interact. energy: -1.429 local terms energy: -222.390802 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -64.356 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -649.467617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.467617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.703101 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -186.066 Base-Backbone interact. energy: -1.946 local terms energy: -210.901456 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -606.177656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.172320 (E_RNA) where: Base-Base interactions energy: -398.335 where: short stacking energy: -173.037 Base-Backbone interact. energy: 0.455 local terms energy: -209.293215 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -53.662 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: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -586.569444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.569444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107153 (E_RNA) where: Base-Base interactions energy: -397.253 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.472 local terms energy: -190.382406 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -38.729 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: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -563.645945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.645945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.938606 (E_RNA) where: Base-Base interactions energy: -376.317 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.979 local terms energy: -187.642486 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -823.003555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.003555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.482202 (E_RNA) where: Base-Base interactions energy: -566.979 where: short stacking energy: -253.131 Base-Backbone interact. energy: -0.904 local terms energy: -255.598583 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -74.000 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: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -792.885819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.885819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.153489 (E_RNA) where: Base-Base interactions energy: -548.987 where: short stacking energy: -242.288 Base-Backbone interact. energy: -2.507 local terms energy: -241.659083 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -68.094 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: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -794.511537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.511537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.047995 (E_RNA) where: Base-Base interactions energy: -534.722 where: short stacking energy: -221.865 Base-Backbone interact. energy: -2.417 local terms energy: -259.909162 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -50.670 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -68.285 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: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -716.454215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.454215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.757201 (E_RNA) where: Base-Base interactions energy: -477.179 where: short stacking energy: -211.610 Base-Backbone interact. energy: -1.543 local terms energy: -238.034614 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -65.684 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: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -676.795744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.795744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.488589 (E_RNA) where: Base-Base interactions energy: -454.231 where: short stacking energy: -192.821 Base-Backbone interact. energy: -0.564 local terms energy: -223.693668 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -58.718 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: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -685.460417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.460417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.229457 (E_RNA) where: Base-Base interactions energy: -466.884 where: short stacking energy: -204.688 Base-Backbone interact. energy: -0.470 local terms energy: -218.875827 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -57.281 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -674.641956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.641956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.574129 (E_RNA) where: Base-Base interactions energy: -457.892 where: short stacking energy: -214.202 Base-Backbone interact. energy: -0.268 local terms energy: -217.413867 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -62.115 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: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -615.779874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.779874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.081999 (E_RNA) where: Base-Base interactions energy: -391.251 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.902 local terms energy: -224.928864 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -50.012 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: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -614.484121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.484121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.768896 (E_RNA) where: Base-Base interactions energy: -410.877 where: short stacking energy: -178.669 Base-Backbone interact. energy: -0.365 local terms energy: -204.526562 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -570.490248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.490248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.061805 (E_RNA) where: Base-Base interactions energy: -386.482 where: short stacking energy: -161.593 Base-Backbone interact. energy: 1.237 local terms energy: -186.816482 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -42.998 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: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -844.493206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.493206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.469195 (E_RNA) where: Base-Base interactions energy: -570.928 where: short stacking energy: -235.286 Base-Backbone interact. energy: -1.013 local terms energy: -273.527461 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -76.461 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: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -806.556453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.556453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.061436 (E_RNA) where: Base-Base interactions energy: -557.833 where: short stacking energy: -250.368 Base-Backbone interact. energy: -1.088 local terms energy: -248.139948 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -72.107 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: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -786.110156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.110156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.689581 (E_RNA) where: Base-Base interactions energy: -523.138 where: short stacking energy: -221.419 Base-Backbone interact. energy: -0.856 local terms energy: -262.695767 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -75.349 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: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -762.440758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.440758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.192822 (E_RNA) where: Base-Base interactions energy: -531.941 where: short stacking energy: -222.551 Base-Backbone interact. energy: -0.649 local terms energy: -230.602658 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -70.837 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -679.737850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.737850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.944819 (E_RNA) where: Base-Base interactions energy: -477.464 where: short stacking energy: -208.006 Base-Backbone interact. energy: 2.965 local terms energy: -210.445418 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -66.123 Dist. restrs. and SS energy: 5.207 (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: 348 Temperature: 1.150000 Total energy: -662.565170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.565170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.707003 (E_RNA) where: Base-Base interactions energy: -441.941 where: short stacking energy: -192.321 Base-Backbone interact. energy: -1.809 local terms energy: -218.956318 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: 0.142 (S_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: 348 Temperature: 1.200000 Total energy: -616.560704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.560704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.268372 (E_RNA) where: Base-Base interactions energy: -408.902 where: short stacking energy: -178.688 Base-Backbone interact. energy: -0.694 local terms energy: -208.671771 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -638.349263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.349263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.914778 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -187.447 Base-Backbone interact. energy: 3.756 local terms energy: -232.032586 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -56.874 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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -583.037392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.037392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.871457 (E_RNA) where: Base-Base interactions energy: -375.626 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.035 local terms energy: -208.210879 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -46.520 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: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -575.162050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.162050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.811165 (E_RNA) where: Base-Base interactions energy: -392.303 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.443 local terms energy: -183.065049 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -832.395568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.395568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.768166 (E_RNA) where: Base-Base interactions energy: -579.131 where: short stacking energy: -243.205 Base-Backbone interact. energy: -0.142 local terms energy: -253.495384 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -72.804 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: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -801.062904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.062904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.209517 (E_RNA) where: Base-Base interactions energy: -545.656 where: short stacking energy: -227.002 Base-Backbone interact. energy: -1.841 local terms energy: -254.712139 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -77.865 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -780.931456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.931456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.331415 (E_RNA) where: Base-Base interactions energy: -540.422 where: short stacking energy: -226.543 Base-Backbone interact. energy: -1.212 local terms energy: -239.697556 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -67.895 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -775.829668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.829668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.339790 (E_RNA) where: Base-Base interactions energy: -545.749 where: short stacking energy: -229.223 Base-Backbone interact. energy: -0.653 local terms energy: -231.938128 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -67.414 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: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -672.438813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.438813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.434769 (E_RNA) where: Base-Base interactions energy: -445.030 where: short stacking energy: -190.092 Base-Backbone interact. energy: -0.324 local terms energy: -229.080827 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -59.011 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: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -657.872466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.872466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.662961 (E_RNA) where: Base-Base interactions energy: -439.258 where: short stacking energy: -192.811 Base-Backbone interact. energy: -0.266 local terms energy: -219.139251 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -58.499 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: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -628.013924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.013924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.218940 (E_RNA) where: Base-Base interactions energy: -407.990 where: short stacking energy: -187.497 Base-Backbone interact. energy: 0.761 local terms energy: -221.990133 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -60.893 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: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -569.229443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.229443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.887453 (E_RNA) where: Base-Base interactions energy: -384.729 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.815 local terms energy: -184.343505 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -41.572 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: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -599.388350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.388350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.187261 (E_RNA) where: Base-Base interactions energy: -380.421 where: short stacking energy: -170.177 Base-Backbone interact. energy: -2.353 local terms energy: -217.413378 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -46.466 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: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -567.162973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.162973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.367362 (E_RNA) where: Base-Base interactions energy: -390.974 where: short stacking energy: -177.476 Base-Backbone interact. energy: -0.267 local terms energy: -178.126245 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -53.213 Dist. restrs. and SS energy: 2.204 (S_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: 350 Temperature: 0.900000 Total energy: -813.262014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.262014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.539590 (E_RNA) where: Base-Base interactions energy: -553.001 where: short stacking energy: -230.860 Base-Backbone interact. energy: -0.066 local terms energy: -260.472088 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -74.380 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: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -811.176373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.176373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.844137 (E_RNA) where: Base-Base interactions energy: -562.463 where: short stacking energy: -236.216 Base-Backbone interact. energy: -2.308 local terms energy: -247.073855 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -73.097 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -792.376123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.376123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.422078 (E_RNA) where: Base-Base interactions energy: -540.918 where: short stacking energy: -225.914 Base-Backbone interact. energy: 0.231 local terms energy: -252.735082 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -73.941 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: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -747.507831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.507831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.963989 (E_RNA) where: Base-Base interactions energy: -515.819 where: short stacking energy: -216.585 Base-Backbone interact. energy: -0.478 local terms energy: -231.667822 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -65.118 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -656.306420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.306420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.168500 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -200.675 Base-Backbone interact. energy: -0.530 local terms energy: -221.107738 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -63.451 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: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -665.899587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.899587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.548347 (E_RNA) where: Base-Base interactions energy: -459.293 where: short stacking energy: -194.519 Base-Backbone interact. energy: -1.082 local terms energy: -206.173291 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -628.932808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.932808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.634708 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -173.854 Base-Backbone interact. energy: -2.066 local terms energy: -215.342194 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -53.498 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -604.497841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.497841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.648220 (E_RNA) where: Base-Base interactions energy: -405.011 where: short stacking energy: -173.166 Base-Backbone interact. energy: 0.233 local terms energy: -200.870671 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -50.306 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: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -609.393182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.393182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.909932 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.722 local terms energy: -199.076999 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -50.976 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: 350 Temperature: 1.350000 Total energy: -576.401888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.125996 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.328 local terms energy: -192.128075 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -44.459 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: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -815.913809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.913809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.782301 (E_RNA) where: Base-Base interactions energy: -555.714 where: short stacking energy: -238.510 Base-Backbone interact. energy: -0.009 local terms energy: -261.059891 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -77.994 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -810.046376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.046376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.796881 (E_RNA) where: Base-Base interactions energy: -555.883 where: short stacking energy: -231.034 Base-Backbone interact. energy: -0.035 local terms energy: -255.878676 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -76.759 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: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -783.313814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.313814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.019901 (E_RNA) where: Base-Base interactions energy: -534.546 where: short stacking energy: -223.715 Base-Backbone interact. energy: -0.237 local terms energy: -249.236336 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -76.109 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: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -759.184179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.184179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.632671 (E_RNA) where: Base-Base interactions energy: -523.637 where: short stacking energy: -224.998 Base-Backbone interact. energy: -0.839 local terms energy: -236.156649 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -69.394 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -649.905619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.905619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.751401 (E_RNA) where: Base-Base interactions energy: -438.818 where: short stacking energy: -198.006 Base-Backbone interact. energy: -0.524 local terms energy: -211.410139 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -60.630 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -696.780568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.780568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.114880 (E_RNA) where: Base-Base interactions energy: -469.818 where: short stacking energy: -193.410 Base-Backbone interact. energy: 1.885 local terms energy: -232.181716 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -61.870 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: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -654.788969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.788969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.859107 (E_RNA) where: Base-Base interactions energy: -437.020 where: short stacking energy: -188.641 Base-Backbone interact. energy: -2.800 local terms energy: -217.039139 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -63.136 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: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -604.707181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.707181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.051760 (E_RNA) where: Base-Base interactions energy: -403.017 where: short stacking energy: -164.756 Base-Backbone interact. energy: 4.622 local terms energy: -208.656299 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -54.533 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: 351 Temperature: 1.300000 Total energy: -608.206521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.206521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.902550 (E_RNA) where: Base-Base interactions energy: -419.987 where: short stacking energy: -173.931 Base-Backbone interact. energy: -0.301 local terms energy: -190.614868 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -46.061 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: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -582.938363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.938363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.309252 (E_RNA) where: Base-Base interactions energy: -401.953 where: short stacking energy: -166.054 Base-Backbone interact. energy: 4.021 local terms energy: -185.377093 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -42.631 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: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -819.415282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.415282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.798055 (E_RNA) where: Base-Base interactions energy: -559.751 where: short stacking energy: -243.868 Base-Backbone interact. energy: -2.239 local terms energy: -257.807379 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -80.122 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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -809.613894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.613894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.082729 (E_RNA) where: Base-Base interactions energy: -556.406 where: short stacking energy: -238.439 Base-Backbone interact. energy: -0.033 local terms energy: -254.643969 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -77.400 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: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -789.710273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.710273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.943821 (E_RNA) where: Base-Base interactions energy: -538.438 where: short stacking energy: -229.914 Base-Backbone interact. energy: -0.136 local terms energy: -254.369488 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -73.364 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -760.588315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.588315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.683655 (E_RNA) where: Base-Base interactions energy: -521.610 where: short stacking energy: -222.725 Base-Backbone interact. energy: 0.085 local terms energy: -240.158136 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -71.011 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: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -657.836354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.836354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.326633 (E_RNA) where: Base-Base interactions energy: -436.243 where: short stacking energy: -191.627 Base-Backbone interact. energy: -0.416 local terms energy: -221.666703 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -60.571 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -664.205559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.205559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.864501 (E_RNA) where: Base-Base interactions energy: -458.948 where: short stacking energy: -195.959 Base-Backbone interact. energy: -0.324 local terms energy: -206.591869 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -53.876 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: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -638.559727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.559727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.372130 (E_RNA) where: Base-Base interactions energy: -440.852 where: short stacking energy: -192.806 Base-Backbone interact. energy: -0.934 local terms energy: -197.585963 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -58.529 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: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -621.407801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.407801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.161944 (E_RNA) where: Base-Base interactions energy: -405.912 where: short stacking energy: -170.786 Base-Backbone interact. energy: -1.214 local terms energy: -216.036334 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -604.003095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.003095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.944301 (E_RNA) where: Base-Base interactions energy: -413.967 where: short stacking energy: -168.687 Base-Backbone interact. energy: 1.398 local terms energy: -193.375613 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -52.030 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: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -600.226987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.226987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.603349 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -170.178 Base-Backbone interact. energy: -1.120 local terms energy: -178.381665 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -814.786266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.786266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.534205 (E_RNA) where: Base-Base interactions energy: -555.792 where: short stacking energy: -230.546 Base-Backbone interact. energy: -0.548 local terms energy: -259.193742 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -73.187 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -799.345981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.345981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.856123 (E_RNA) where: Base-Base interactions energy: -543.297 where: short stacking energy: -236.952 Base-Backbone interact. energy: -0.030 local terms energy: -257.528741 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -71.999 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: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -763.179851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.179851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.605113 (E_RNA) where: Base-Base interactions energy: -530.762 where: short stacking energy: -225.245 Base-Backbone interact. energy: -0.158 local terms energy: -233.685041 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -64.226 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: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -766.018998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.018998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.273552 (E_RNA) where: Base-Base interactions energy: -524.116 where: short stacking energy: -215.035 Base-Backbone interact. energy: -0.168 local terms energy: -242.989676 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -74.129 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: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -667.015628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.015628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.709808 (E_RNA) where: Base-Base interactions energy: -432.645 where: short stacking energy: -189.021 Base-Backbone interact. energy: -1.698 local terms energy: -233.366608 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -61.427 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: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -640.722983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.722983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.863749 (E_RNA) where: Base-Base interactions energy: -414.783 where: short stacking energy: -179.737 Base-Backbone interact. energy: -0.900 local terms energy: -226.180629 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -52.719 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -650.338463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.338463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.799627 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -181.324 Base-Backbone interact. energy: 2.211 local terms energy: -224.023961 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -586.346769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.346769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197304 (E_RNA) where: Base-Base interactions energy: -398.435 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.427 local terms energy: -188.335559 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -610.453530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.453530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.334888 (E_RNA) where: Base-Base interactions energy: -403.957 where: short stacking energy: -175.649 Base-Backbone interact. energy: -1.612 local terms energy: -205.766213 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -55.848 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -578.175149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.175149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.163980 (E_RNA) where: Base-Base interactions energy: -401.606 where: short stacking energy: -161.699 Base-Backbone interact. energy: 0.117 local terms energy: -178.674386 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -828.232029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.232029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.679539 (E_RNA) where: Base-Base interactions energy: -545.848 where: short stacking energy: -229.050 Base-Backbone interact. energy: -1.029 local terms energy: -282.801643 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -57.303 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -81.693 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -799.243111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.243111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.314802 (E_RNA) where: Base-Base interactions energy: -544.275 where: short stacking energy: -234.224 Base-Backbone interact. energy: -0.076 local terms energy: -255.963610 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -74.978 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -769.354516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.354516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.759430 (E_RNA) where: Base-Base interactions energy: -533.765 where: short stacking energy: -218.828 Base-Backbone interact. energy: -0.729 local terms energy: -235.265246 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -63.270 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: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -780.994215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.994215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.712647 (E_RNA) where: Base-Base interactions energy: -545.748 where: short stacking energy: -232.208 Base-Backbone interact. energy: -1.931 local terms energy: -234.033847 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -74.078 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -674.018123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.018123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.375654 (E_RNA) where: Base-Base interactions energy: -448.781 where: short stacking energy: -213.079 Base-Backbone interact. energy: 0.538 local terms energy: -227.131975 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -59.547 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -658.472743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.472743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.507282 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -206.517 Base-Backbone interact. energy: 0.508 local terms energy: -226.768137 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -64.215 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: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -632.268231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.268231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.494807 (E_RNA) where: Base-Base interactions energy: -417.703 where: short stacking energy: -182.086 Base-Backbone interact. energy: -0.304 local terms energy: -214.487910 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -51.205 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: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -601.239296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.239296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.839970 (E_RNA) where: Base-Base interactions energy: -410.860 where: short stacking energy: -174.626 Base-Backbone interact. energy: 1.082 local terms energy: -193.061580 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -39.870 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: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -588.921269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.569859 (E_RNA) where: Base-Base interactions energy: -406.028 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.258 local terms energy: -183.284030 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -48.024 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: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -575.942211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.942211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.538521 (E_RNA) where: Base-Base interactions energy: -388.246 where: short stacking energy: -153.005 Base-Backbone interact. energy: 1.336 local terms energy: -189.628364 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -822.067172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.067172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.462535 (E_RNA) where: Base-Base interactions energy: -565.831 where: short stacking energy: -246.159 Base-Backbone interact. energy: -1.068 local terms energy: -255.564047 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -77.124 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -776.600831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.600831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.250177 (E_RNA) where: Base-Base interactions energy: -529.661 where: short stacking energy: -220.959 Base-Backbone interact. energy: -0.553 local terms energy: -247.035848 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -70.635 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: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -778.638714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.638714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.434345 (E_RNA) where: Base-Base interactions energy: -529.841 where: short stacking energy: -218.832 Base-Backbone interact. energy: -0.719 local terms energy: -248.873670 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -68.889 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: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -763.038729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.038729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.466210 (E_RNA) where: Base-Base interactions energy: -534.746 where: short stacking energy: -229.419 Base-Backbone interact. energy: -0.977 local terms energy: -228.743731 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -68.210 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -666.643098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.643098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.368711 (E_RNA) where: Base-Base interactions energy: -437.476 where: short stacking energy: -190.531 Base-Backbone interact. energy: 0.121 local terms energy: -231.012838 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -56.859 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -648.984210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.984210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.414167 (E_RNA) where: Base-Base interactions energy: -448.922 where: short stacking energy: -178.826 Base-Backbone interact. energy: -0.332 local terms energy: -201.159631 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -50.712 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -637.278624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.278624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.975331 (E_RNA) where: Base-Base interactions energy: -418.249 where: short stacking energy: -202.066 Base-Backbone interact. energy: 0.567 local terms energy: -220.293496 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -61.314 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: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -600.483126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.483126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.420279 (E_RNA) where: Base-Base interactions energy: -418.800 where: short stacking energy: -184.588 Base-Backbone interact. energy: -1.240 local terms energy: -182.380324 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -47.256 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: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -571.273267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.273267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.156923 (E_RNA) where: Base-Base interactions energy: -376.576 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.563 local terms energy: -195.018030 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -46.274 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: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -558.289261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.289261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.203953 (E_RNA) where: Base-Base interactions energy: -390.712 where: short stacking energy: -163.457 Base-Backbone interact. energy: 0.330 local terms energy: -168.822578 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -40.576 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: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -817.861663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.861663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.086170 (E_RNA) where: Base-Base interactions energy: -553.772 where: short stacking energy: -235.157 Base-Backbone interact. energy: -0.302 local terms energy: -264.011837 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -56.932 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -77.151 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: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -787.194362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.194362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.580816 (E_RNA) where: Base-Base interactions energy: -543.248 where: short stacking energy: -221.763 Base-Backbone interact. energy: -0.753 local terms energy: -244.579128 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -66.734 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: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -778.127599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.127599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.749104 (E_RNA) where: Base-Base interactions energy: -529.892 where: short stacking energy: -228.351 Base-Backbone interact. energy: -0.375 local terms energy: -248.481643 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -56.121 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -65.383 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -768.058654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.058654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.688595 (E_RNA) where: Base-Base interactions energy: -520.225 where: short stacking energy: -220.279 Base-Backbone interact. energy: -0.242 local terms energy: -248.221348 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -71.429 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -709.865044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.865044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.672747 (E_RNA) where: Base-Base interactions energy: -482.843 where: short stacking energy: -210.932 Base-Backbone interact. energy: -0.639 local terms energy: -227.190195 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -65.998 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: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -646.888036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.888036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.373339 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -181.620 Base-Backbone interact. energy: -0.614 local terms energy: -212.849860 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -628.960782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.960782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.979739 (E_RNA) where: Base-Base interactions energy: -428.572 where: short stacking energy: -189.325 Base-Backbone interact. energy: 0.498 local terms energy: -201.905373 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -57.670 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -631.256135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.256135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.908491 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -185.246 Base-Backbone interact. energy: 0.528 local terms energy: -201.489431 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -51.661 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: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -597.724488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.724488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.000980 (E_RNA) where: Base-Base interactions energy: -405.830 where: short stacking energy: -175.006 Base-Backbone interact. energy: -0.591 local terms energy: -192.580134 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -50.319 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: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -584.251796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.251796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.928121 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -183.345 Base-Backbone interact. energy: 2.459 local terms energy: -185.973436 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -56.246 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: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -824.192340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.192340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.268578 (E_RNA) where: Base-Base interactions energy: -566.021 where: short stacking energy: -244.883 Base-Backbone interact. energy: -0.782 local terms energy: -258.465083 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -78.995 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: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -781.389981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.389981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.417867 (E_RNA) where: Base-Base interactions energy: -528.654 where: short stacking energy: -227.947 Base-Backbone interact. energy: -0.513 local terms energy: -253.251692 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -72.772 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -768.445303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.445303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.592276 (E_RNA) where: Base-Base interactions energy: -521.349 where: short stacking energy: -230.517 Base-Backbone interact. energy: -1.169 local terms energy: -247.074645 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -68.063 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -772.177119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.177119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.788116 (E_RNA) where: Base-Base interactions energy: -528.374 where: short stacking energy: -228.969 Base-Backbone interact. energy: 1.076 local terms energy: -245.489630 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -72.883 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -659.348562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.348562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.024729 (E_RNA) where: Base-Base interactions energy: -455.340 where: short stacking energy: -194.043 Base-Backbone interact. energy: -1.054 local terms energy: -204.630975 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -54.070 Dist. restrs. and SS energy: 1.676 (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: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -644.261606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.261606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.202987 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -175.247 Base-Backbone interact. energy: 0.147 local terms energy: -223.085991 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -47.328 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -631.294693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.294693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.262357 (E_RNA) where: Base-Base interactions energy: -431.079 where: short stacking energy: -184.658 Base-Backbone interact. energy: 0.221 local terms energy: -202.404187 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -54.321 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -634.707137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.707137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.510090 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -193.364 Base-Backbone interact. energy: -0.901 local terms energy: -219.358319 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -57.996 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -602.907212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.907212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.081064 (E_RNA) where: Base-Base interactions energy: -408.480 where: short stacking energy: -177.806 Base-Backbone interact. energy: -0.814 local terms energy: -194.787413 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -52.587 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: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -580.237036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.237036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.398932 (E_RNA) where: Base-Base interactions energy: -394.305 where: short stacking energy: -163.282 Base-Backbone interact. energy: 0.801 local terms energy: -188.894913 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -45.230 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: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -819.904209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.904209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.477435 (E_RNA) where: Base-Base interactions energy: -562.287 where: short stacking energy: -248.018 Base-Backbone interact. energy: -1.211 local terms energy: -257.980393 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -80.191 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: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -800.384760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.384760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.196056 (E_RNA) where: Base-Base interactions energy: -542.902 where: short stacking energy: -230.301 Base-Backbone interact. energy: 1.221 local terms energy: -259.514798 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -69.164 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -777.626083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.626083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.829641 (E_RNA) where: Base-Base interactions energy: -525.665 where: short stacking energy: -224.236 Base-Backbone interact. energy: -0.996 local terms energy: -252.168720 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -67.762 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: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -748.552516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.552516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.022697 (E_RNA) where: Base-Base interactions energy: -514.087 where: short stacking energy: -210.036 Base-Backbone interact. energy: -0.320 local terms energy: -234.615984 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -66.488 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: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -665.942571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.942571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.639546 (E_RNA) where: Base-Base interactions energy: -457.565 where: short stacking energy: -211.900 Base-Backbone interact. energy: -0.852 local terms energy: -209.222883 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -57.921 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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -645.455129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.455129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.227889 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -191.105 Base-Backbone interact. energy: -0.855 local terms energy: -223.289186 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -55.628 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -625.930048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.930048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.707649 (E_RNA) where: Base-Base interactions energy: -411.413 where: short stacking energy: -177.989 Base-Backbone interact. energy: -0.651 local terms energy: -214.643052 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -54.455 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -596.954046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.954046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.141776 (E_RNA) where: Base-Base interactions energy: -383.292 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.765 local terms energy: -214.085284 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -42.463 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: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -607.723503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.723503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.913597 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.875 local terms energy: -211.592856 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -55.880 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -587.333414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.333414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.352889 (E_RNA) where: Base-Base interactions energy: -403.702 where: short stacking energy: -181.343 Base-Backbone interact. energy: -0.136 local terms energy: -185.515273 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -54.346 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: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -829.167683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.167683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.283880 (E_RNA) where: Base-Base interactions energy: -566.490 where: short stacking energy: -255.262 Base-Backbone interact. energy: -0.459 local terms energy: -264.335842 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -76.794 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: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -794.738235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.738235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.125242 (E_RNA) where: Base-Base interactions energy: -549.870 where: short stacking energy: -239.778 Base-Backbone interact. energy: -0.400 local terms energy: -244.854846 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -74.018 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: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -780.702801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.702801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.697443 (E_RNA) where: Base-Base interactions energy: -531.461 where: short stacking energy: -236.325 Base-Backbone interact. energy: -1.276 local terms energy: -248.960998 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -74.628 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: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -680.378016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.378016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.621663 (E_RNA) where: Base-Base interactions energy: -469.270 where: short stacking energy: -192.393 Base-Backbone interact. energy: -0.269 local terms energy: -212.083553 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -755.966842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.966842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.979350 (E_RNA) where: Base-Base interactions energy: -524.818 where: short stacking energy: -218.076 Base-Backbone interact. energy: 0.999 local terms energy: -233.160032 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -71.348 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: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -640.648379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.648379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.865085 (E_RNA) where: Base-Base interactions energy: -442.564 where: short stacking energy: -205.525 Base-Backbone interact. energy: -0.693 local terms energy: -198.608225 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -55.020 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: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -628.017389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.017389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.848431 (E_RNA) where: Base-Base interactions energy: -423.081 where: short stacking energy: -186.185 Base-Backbone interact. energy: -1.341 local terms energy: -204.426545 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -58.163 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: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -610.998998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.998998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.407079 (E_RNA) where: Base-Base interactions energy: -404.158 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.726 local terms energy: -206.523660 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -48.830 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: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -601.351579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.351579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.127106 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -172.157 Base-Backbone interact. energy: -0.803 local terms energy: -195.418130 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -55.077 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: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -559.355301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.355301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.787311 (E_RNA) where: Base-Base interactions energy: -363.182 where: short stacking energy: -159.190 Base-Backbone interact. energy: -1.633 local terms energy: -196.972469 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -837.713140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.713140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.027975 (E_RNA) where: Base-Base interactions energy: -576.898 where: short stacking energy: -255.254 Base-Backbone interact. energy: -1.066 local terms energy: -260.064555 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -77.100 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: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -791.016886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.016886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.751092 (E_RNA) where: Base-Base interactions energy: -540.292 where: short stacking energy: -230.396 Base-Backbone interact. energy: -0.452 local terms energy: -251.006924 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -54.271 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -70.686 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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -782.624316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.624316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.585330 (E_RNA) where: Base-Base interactions energy: -529.004 where: short stacking energy: -234.662 Base-Backbone interact. energy: -0.418 local terms energy: -254.162596 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -72.798 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -692.053850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.053850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.363912 (E_RNA) where: Base-Base interactions energy: -455.302 where: short stacking energy: -197.538 Base-Backbone interact. energy: -1.990 local terms energy: -236.071827 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -59.053 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: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -742.746031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.746031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.333972 (E_RNA) where: Base-Base interactions energy: -494.066 where: short stacking energy: -205.495 Base-Backbone interact. energy: -0.238 local terms energy: -250.029951 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -63.485 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: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -641.934526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.934526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.322138 (E_RNA) where: Base-Base interactions energy: -418.581 where: short stacking energy: -185.530 Base-Backbone interact. energy: -1.674 local terms energy: -223.066271 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -58.085 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: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -630.187045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.187045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.323891 (E_RNA) where: Base-Base interactions energy: -406.184 where: short stacking energy: -175.340 Base-Backbone interact. energy: -1.007 local terms energy: -224.133557 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -47.904 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: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -614.171365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.171365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.037367 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -184.567 Base-Backbone interact. energy: -0.324 local terms energy: -185.043670 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -45.317 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: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -576.959338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.959338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.089371 (E_RNA) where: Base-Base interactions energy: -387.881 where: short stacking energy: -161.558 Base-Backbone interact. energy: 0.054 local terms energy: -190.262686 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -39.492 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: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -583.098049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.098049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.494946 (E_RNA) where: Base-Base interactions energy: -389.997 where: short stacking energy: -173.481 Base-Backbone interact. energy: -0.481 local terms energy: -197.016258 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -50.215 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: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -840.504199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.504199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.662527 (E_RNA) where: Base-Base interactions energy: -583.038 where: short stacking energy: -249.780 Base-Backbone interact. energy: -1.196 local terms energy: -257.429199 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -78.354 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -791.926608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.926608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.601869 (E_RNA) where: Base-Base interactions energy: -539.588 where: short stacking energy: -225.134 Base-Backbone interact. energy: -0.704 local terms energy: -253.309271 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -73.585 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: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -774.878783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.878783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.697962 (E_RNA) where: Base-Base interactions energy: -525.576 where: short stacking energy: -223.918 Base-Backbone interact. energy: -1.676 local terms energy: -249.446042 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -70.409 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -762.557159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.557159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.785046 (E_RNA) where: Base-Base interactions energy: -522.570 where: short stacking energy: -227.755 Base-Backbone interact. energy: -0.511 local terms energy: -241.704116 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -65.363 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: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -679.792393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.792393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.352890 (E_RNA) where: Base-Base interactions energy: -458.525 where: short stacking energy: -193.100 Base-Backbone interact. energy: -0.389 local terms energy: -221.438506 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -56.975 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -643.658191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.658191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.108087 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -181.643 Base-Backbone interact. energy: 2.148 local terms energy: -210.571765 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -58.462 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -641.063915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.063915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.306733 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -190.152 Base-Backbone interact. energy: 0.393 local terms energy: -216.334423 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -59.627 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: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -628.372201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.372201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.164779 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -185.083 Base-Backbone interact. energy: -1.105 local terms energy: -216.666429 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -55.088 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: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -589.780645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.780645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.183866 (E_RNA) where: Base-Base interactions energy: -404.580 where: short stacking energy: -178.762 Base-Backbone interact. energy: 7.200 local terms energy: -192.803068 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -595.537807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.537807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.195667 (E_RNA) where: Base-Base interactions energy: -399.643 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.424 local terms energy: -196.128485 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -51.555 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: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -813.662810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.662810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.606990 (E_RNA) where: Base-Base interactions energy: -555.243 where: short stacking energy: -224.149 Base-Backbone interact. energy: -0.713 local terms energy: -258.651699 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -68.571 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: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -811.481075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.481075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.176704 (E_RNA) where: Base-Base interactions energy: -557.782 where: short stacking energy: -238.177 Base-Backbone interact. energy: -0.739 local terms energy: -253.656645 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -70.733 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: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -795.874574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.874574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.049288 (E_RNA) where: Base-Base interactions energy: -547.600 where: short stacking energy: -222.449 Base-Backbone interact. energy: -0.171 local terms energy: -248.277578 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -73.694 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: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -761.209701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.209701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.690098 (E_RNA) where: Base-Base interactions energy: -519.464 where: short stacking energy: -226.362 Base-Backbone interact. energy: 0.598 local terms energy: -243.824193 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -74.709 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: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -692.357233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.357233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.338513 (E_RNA) where: Base-Base interactions energy: -461.651 where: short stacking energy: -200.518 Base-Backbone interact. energy: -1.868 local terms energy: -230.819728 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -59.036 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: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -646.479263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.479263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.243319 (E_RNA) where: Base-Base interactions energy: -428.930 where: short stacking energy: -171.920 Base-Backbone interact. energy: -1.146 local terms energy: -217.166831 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -46.188 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: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -642.619788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.619788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.738606 (E_RNA) where: Base-Base interactions energy: -416.243 where: short stacking energy: -186.490 Base-Backbone interact. energy: -2.508 local terms energy: -224.987662 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -57.772 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: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -601.052428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.052428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.216829 (E_RNA) where: Base-Base interactions energy: -400.713 where: short stacking energy: -168.861 Base-Backbone interact. energy: -1.318 local terms energy: -200.186272 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -54.851 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: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -595.338818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.338818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940721 (E_RNA) where: Base-Base interactions energy: -397.095 where: short stacking energy: -162.550 Base-Backbone interact. energy: 1.254 local terms energy: -201.099871 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -48.972 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: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -579.494074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.494074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.421012 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -167.243 Base-Backbone interact. energy: 0.923 local terms energy: -192.792830 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -44.257 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: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -813.204788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.204788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.503090 (E_RNA) where: Base-Base interactions energy: -562.463 where: short stacking energy: -233.659 Base-Backbone interact. energy: -1.773 local terms energy: -250.266692 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -68.608 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -814.458831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.458831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.589734 (E_RNA) where: Base-Base interactions energy: -554.985 where: short stacking energy: -247.829 Base-Backbone interact. energy: -0.014 local terms energy: -260.590894 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -81.045 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: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -777.018397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.018397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.714492 (E_RNA) where: Base-Base interactions energy: -523.312 where: short stacking energy: -225.105 Base-Backbone interact. energy: -2.698 local terms energy: -251.704683 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -70.934 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -743.784263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.784263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.020828 (E_RNA) where: Base-Base interactions energy: -506.494 where: short stacking energy: -207.546 Base-Backbone interact. energy: -0.756 local terms energy: -237.771393 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -64.745 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: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -755.171922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.171922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.064043 (E_RNA) where: Base-Base interactions energy: -522.923 where: short stacking energy: -216.698 Base-Backbone interact. energy: -0.650 local terms energy: -232.491451 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -66.445 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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -641.059012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.059012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.716322 (E_RNA) where: Base-Base interactions energy: -412.629 where: short stacking energy: -189.575 Base-Backbone interact. energy: -0.586 local terms energy: -229.501594 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -61.053 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -628.062184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.062184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.012245 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -187.851 Base-Backbone interact. energy: -1.196 local terms energy: -194.613163 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -600.738284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.738284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.510821 (E_RNA) where: Base-Base interactions energy: -396.268 where: short stacking energy: -160.808 Base-Backbone interact. energy: 0.311 local terms energy: -205.554388 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -51.606 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: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -578.273889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.273889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.598927 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.484 local terms energy: -174.118874 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -48.402 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: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -555.906678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.906678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.413762 (E_RNA) where: Base-Base interactions energy: -376.082 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.910 local terms energy: -181.421875 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -822.775590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.775590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.880417 (E_RNA) where: Base-Base interactions energy: -564.166 where: short stacking energy: -247.826 Base-Backbone interact. energy: 0.193 local terms energy: -258.907623 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -78.042 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -789.215067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.215067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.665989 (E_RNA) where: Base-Base interactions energy: -536.100 where: short stacking energy: -219.756 Base-Backbone interact. energy: -0.176 local terms energy: -253.389878 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -66.648 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -780.027568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.027568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.762432 (E_RNA) where: Base-Base interactions energy: -531.701 where: short stacking energy: -231.429 Base-Backbone interact. energy: -0.297 local terms energy: -249.764381 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -69.024 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: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -737.499609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.499609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.423908 (E_RNA) where: Base-Base interactions energy: -510.701 where: short stacking energy: -218.930 Base-Backbone interact. energy: -1.216 local terms energy: -227.507564 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -71.648 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: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -746.370517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.370517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.068575 (E_RNA) where: Base-Base interactions energy: -519.278 where: short stacking energy: -222.379 Base-Backbone interact. energy: -2.096 local terms energy: -225.694379 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -75.326 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -648.733925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.733925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.965962 (E_RNA) where: Base-Base interactions energy: -427.617 where: short stacking energy: -191.874 Base-Backbone interact. energy: -0.194 local terms energy: -221.154726 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -57.706 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -619.243136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.243136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.646056 (E_RNA) where: Base-Base interactions energy: -426.447 where: short stacking energy: -182.397 Base-Backbone interact. energy: -1.893 local terms energy: -191.305926 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -610.651444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.651444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.187761 (E_RNA) where: Base-Base interactions energy: -414.118 where: short stacking energy: -176.147 Base-Backbone interact. energy: -0.701 local terms energy: -197.368600 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -49.364 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: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -596.076997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.076997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.414190 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.495 local terms energy: -205.083498 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -588.189043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.189043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.417951 (E_RNA) where: Base-Base interactions energy: -385.910 where: short stacking energy: -162.661 Base-Backbone interact. energy: 0.943 local terms energy: -204.450472 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -55.089 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: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -830.247566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.247566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.619327 (E_RNA) where: Base-Base interactions energy: -561.701 where: short stacking energy: -242.290 Base-Backbone interact. energy: 1.473 local terms energy: -270.392034 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -79.980 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: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -821.152051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.152051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.599610 (E_RNA) where: Base-Base interactions energy: -563.740 where: short stacking energy: -253.062 Base-Backbone interact. energy: -1.054 local terms energy: -256.804879 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -82.762 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: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -757.159100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.159100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.472084 (E_RNA) where: Base-Base interactions energy: -509.502 where: short stacking energy: -215.766 Base-Backbone interact. energy: -1.236 local terms energy: -246.734304 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -67.236 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -744.578249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.578249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.079152 (E_RNA) where: Base-Base interactions energy: -515.211 where: short stacking energy: -216.885 Base-Backbone interact. energy: 2.298 local terms energy: -232.166429 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -70.467 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: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -739.143409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.143409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.733999 (E_RNA) where: Base-Base interactions energy: -505.079 where: short stacking energy: -220.983 Base-Backbone interact. energy: -1.439 local terms energy: -233.215505 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -70.373 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: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -652.703554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.703554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.975762 (E_RNA) where: Base-Base interactions energy: -423.011 where: short stacking energy: -181.458 Base-Backbone interact. energy: -0.083 local terms energy: -230.881776 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -56.462 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: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -612.226125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.226125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.921977 (E_RNA) where: Base-Base interactions energy: -418.430 where: short stacking energy: -178.850 Base-Backbone interact. energy: -1.652 local terms energy: -192.840256 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -40.674 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: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -604.378017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.378017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.709460 (E_RNA) where: Base-Base interactions energy: -415.819 where: short stacking energy: -177.184 Base-Backbone interact. energy: -1.201 local terms energy: -190.689963 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 3.331 (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: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -591.799338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.799338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.177614 (E_RNA) where: Base-Base interactions energy: -390.555 where: short stacking energy: -167.419 Base-Backbone interact. energy: -1.037 local terms energy: -200.586252 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -45.509 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: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -575.234891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.234891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.524816 (E_RNA) where: Base-Base interactions energy: -388.842 where: short stacking energy: -172.598 Base-Backbone interact. energy: 0.123 local terms energy: -190.806122 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 4.290 (S_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: 366 Temperature: 0.900000 Total energy: -831.679186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.679186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.051805 (E_RNA) where: Base-Base interactions energy: -570.014 where: short stacking energy: -244.447 Base-Backbone interact. energy: 0.466 local terms energy: -262.504283 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -76.983 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: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -797.407388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.407388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.044848 (E_RNA) where: Base-Base interactions energy: -538.751 where: short stacking energy: -220.790 Base-Backbone interact. energy: -0.414 local terms energy: -258.879245 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -72.343 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -792.555599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.555599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.275192 (E_RNA) where: Base-Base interactions energy: -544.192 where: short stacking energy: -226.870 Base-Backbone interact. energy: -0.597 local terms energy: -248.485802 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -68.674 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: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -742.281460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.281460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.121269 (E_RNA) where: Base-Base interactions energy: -500.485 where: short stacking energy: -223.255 Base-Backbone interact. energy: -0.671 local terms energy: -241.964825 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -67.249 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: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -740.849624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.849624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.373133 (E_RNA) where: Base-Base interactions energy: -511.368 where: short stacking energy: -208.356 Base-Backbone interact. energy: 4.024 local terms energy: -234.029036 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -66.847 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: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -667.524081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.524081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.679304 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -193.101 Base-Backbone interact. energy: -0.400 local terms energy: -232.707470 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -55.974 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: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -653.430220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.430220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.296155 (E_RNA) where: Base-Base interactions energy: -429.383 where: short stacking energy: -190.175 Base-Backbone interact. energy: -0.568 local terms energy: -224.344952 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -62.305 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: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -602.258705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.258705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.169287 (E_RNA) where: Base-Base interactions energy: -400.886 where: short stacking energy: -166.250 Base-Backbone interact. energy: 0.068 local terms energy: -203.350593 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -48.585 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: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -603.989984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.989984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.141932 (E_RNA) where: Base-Base interactions energy: -401.458 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.151 local terms energy: -204.532513 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -51.244 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -544.351615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.351615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.619787 (E_RNA) where: Base-Base interactions energy: -365.847 where: short stacking energy: -156.523 Base-Backbone interact. energy: 1.021 local terms energy: -182.793513 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -822.698171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.698171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.491226 (E_RNA) where: Base-Base interactions energy: -553.647 where: short stacking energy: -244.804 Base-Backbone interact. energy: -1.001 local terms energy: -268.842772 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -79.107 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -802.968148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.968148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.690695 (E_RNA) where: Base-Base interactions energy: -541.048 where: short stacking energy: -221.834 Base-Backbone interact. energy: 0.006 local terms energy: -263.647875 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -72.982 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -809.288271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.288271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.022318 (E_RNA) where: Base-Base interactions energy: -554.607 where: short stacking energy: -229.241 Base-Backbone interact. energy: 0.111 local terms energy: -255.526263 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -74.413 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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -726.349747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.349747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.619342 (E_RNA) where: Base-Base interactions energy: -512.877 where: short stacking energy: -204.558 Base-Backbone interact. energy: -0.185 local terms energy: -215.557669 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -70.147 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -764.735826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.735826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.934602 (E_RNA) where: Base-Base interactions energy: -539.959 where: short stacking energy: -217.036 Base-Backbone interact. energy: -0.482 local terms energy: -225.492773 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -71.217 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -650.246980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.246980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.262175 (E_RNA) where: Base-Base interactions energy: -440.251 where: short stacking energy: -199.991 Base-Backbone interact. energy: -1.608 local terms energy: -209.403117 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -55.129 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: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -629.511521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.511521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.757394 (E_RNA) where: Base-Base interactions energy: -417.031 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.911 local terms energy: -211.816150 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -614.919770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.919770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.491532 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -182.903 Base-Backbone interact. energy: -0.620 local terms energy: -208.588728 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -58.537 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: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -597.057976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.057976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.998440 (E_RNA) where: Base-Base interactions energy: -405.671 where: short stacking energy: -173.600 Base-Backbone interact. energy: -0.219 local terms energy: -192.108863 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -44.395 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: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -566.989873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.989873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.149434 (E_RNA) where: Base-Base interactions energy: -379.162 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.040 local terms energy: -188.947362 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -811.355241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.355241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.811504 (E_RNA) where: Base-Base interactions energy: -551.047 where: short stacking energy: -237.960 Base-Backbone interact. energy: -1.635 local terms energy: -259.129197 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -75.237 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -806.410344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.410344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.740650 (E_RNA) where: Base-Base interactions energy: -550.319 where: short stacking energy: -243.110 Base-Backbone interact. energy: -0.233 local terms energy: -256.188523 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -72.957 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -799.695645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.695645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.627486 (E_RNA) where: Base-Base interactions energy: -547.660 where: short stacking energy: -218.529 Base-Backbone interact. energy: -1.016 local terms energy: -251.951878 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -78.196 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -787.140124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.140124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.090790 (E_RNA) where: Base-Base interactions energy: -531.428 where: short stacking energy: -225.833 Base-Backbone interact. energy: -1.219 local terms energy: -255.444188 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -76.613 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: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -734.577275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.577275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.690100 (E_RNA) where: Base-Base interactions energy: -494.636 where: short stacking energy: -210.104 Base-Backbone interact. energy: -0.308 local terms energy: -240.745911 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -61.837 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: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -648.838986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.838986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.077270 (E_RNA) where: Base-Base interactions energy: -437.455 where: short stacking energy: -193.125 Base-Backbone interact. energy: -0.870 local terms energy: -211.752341 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -56.538 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: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -642.689632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.689632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.652187 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -191.533 Base-Backbone interact. energy: -0.291 local terms energy: -222.180634 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -57.088 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -609.894276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.894276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.122678 (E_RNA) where: Base-Base interactions energy: -417.294 where: short stacking energy: -178.783 Base-Backbone interact. energy: -0.526 local terms energy: -193.302384 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -622.691094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.691094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.702930 (E_RNA) where: Base-Base interactions energy: -415.289 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.789 local terms energy: -207.625753 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -54.730 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: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -559.772788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.772788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.008054 (E_RNA) where: Base-Base interactions energy: -369.755 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.623 local terms energy: -190.629807 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -47.559 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: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -819.614487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.614487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.084712 (E_RNA) where: Base-Base interactions energy: -562.153 where: short stacking energy: -235.598 Base-Backbone interact. energy: 0.057 local terms energy: -257.989551 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -76.479 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -823.511066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.511066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.288478 (E_RNA) where: Base-Base interactions energy: -584.319 where: short stacking energy: -248.807 Base-Backbone interact. energy: -0.168 local terms energy: -239.800827 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -76.161 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: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -792.195572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.195572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.618652 (E_RNA) where: Base-Base interactions energy: -538.346 where: short stacking energy: -241.242 Base-Backbone interact. energy: -0.398 local terms energy: -253.874584 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -71.555 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -780.733451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.733451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.998435 (E_RNA) where: Base-Base interactions energy: -542.457 where: short stacking energy: -224.251 Base-Backbone interact. energy: -0.272 local terms energy: -239.269970 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -67.755 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: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -772.567094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.567094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.759800 (E_RNA) where: Base-Base interactions energy: -521.807 where: short stacking energy: -216.394 Base-Backbone interact. energy: -0.248 local terms energy: -250.704748 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -71.570 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -670.559090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.559090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.196257 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -204.670 Base-Backbone interact. energy: -1.401 local terms energy: -232.109391 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -66.924 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: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -643.603060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.603060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.385862 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -181.415 Base-Backbone interact. energy: -1.226 local terms energy: -218.618201 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -63.163 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: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -620.120277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.120277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.355916 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -196.105 Base-Backbone interact. energy: -0.680 local terms energy: -189.814718 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -51.977 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: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -588.899284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.899284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.170638 (E_RNA) where: Base-Base interactions energy: -398.192 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.981 local terms energy: -190.997467 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -53.904 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: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -571.759072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.759072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.267882 (E_RNA) where: Base-Base interactions energy: -385.905 where: short stacking energy: -179.869 Base-Backbone interact. energy: -0.774 local terms energy: -186.588100 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -55.212 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -816.753678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.753678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.113888 (E_RNA) where: Base-Base interactions energy: -571.665 where: short stacking energy: -233.630 Base-Backbone interact. energy: -1.286 local terms energy: -245.163201 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -74.200 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -829.981897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.981897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.085329 (E_RNA) where: Base-Base interactions energy: -561.720 where: short stacking energy: -241.763 Base-Backbone interact. energy: -0.820 local terms energy: -269.545394 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -74.748 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: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -796.641377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.641377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.018419 (E_RNA) where: Base-Base interactions energy: -543.634 where: short stacking energy: -225.105 Base-Backbone interact. energy: -0.925 local terms energy: -252.459655 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -74.792 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: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -768.143844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.143844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.438807 (E_RNA) where: Base-Base interactions energy: -522.772 where: short stacking energy: -234.503 Base-Backbone interact. energy: -0.267 local terms energy: -245.399167 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -78.801 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: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -777.376309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.376309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.022001 (E_RNA) where: Base-Base interactions energy: -534.717 where: short stacking energy: -216.236 Base-Backbone interact. energy: -0.529 local terms energy: -242.775743 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -73.885 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: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -647.523240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.523240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.975750 (E_RNA) where: Base-Base interactions energy: -437.333 where: short stacking energy: -181.158 Base-Backbone interact. energy: -0.399 local terms energy: -210.243837 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -52.588 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: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -619.118637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.118637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.550740 (E_RNA) where: Base-Base interactions energy: -408.245 where: short stacking energy: -191.033 Base-Backbone interact. energy: 0.925 local terms energy: -213.230908 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -62.257 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -607.878745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.878745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.707758 (E_RNA) where: Base-Base interactions energy: -399.881 where: short stacking energy: -170.334 Base-Backbone interact. energy: 0.729 local terms energy: -209.556387 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -578.125505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.125505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.862701 (E_RNA) where: Base-Base interactions energy: -375.292 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.810 local terms energy: -203.760469 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -44.477 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -578.278625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.278625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.518532 (E_RNA) where: Base-Base interactions energy: -395.021 where: short stacking energy: -170.783 Base-Backbone interact. energy: -0.267 local terms energy: -185.230534 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -45.008 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: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -822.807504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.807504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.139809 (E_RNA) where: Base-Base interactions energy: -568.872 where: short stacking energy: -238.063 Base-Backbone interact. energy: -0.396 local terms energy: -253.871784 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -74.844 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -814.249391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.249391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.657678 (E_RNA) where: Base-Base interactions energy: -553.271 where: short stacking energy: -240.184 Base-Backbone interact. energy: -2.113 local terms energy: -259.273376 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -75.100 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -791.025867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.025867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.769895 (E_RNA) where: Base-Base interactions energy: -554.460 where: short stacking energy: -231.201 Base-Backbone interact. energy: -0.233 local terms energy: -237.076778 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -70.174 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -774.861585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.861585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.794617 (E_RNA) where: Base-Base interactions energy: -526.038 where: short stacking energy: -223.134 Base-Backbone interact. energy: -0.509 local terms energy: -249.247504 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -70.607 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: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -726.353521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.353521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.450980 (E_RNA) where: Base-Base interactions energy: -494.223 where: short stacking energy: -209.300 Base-Backbone interact. energy: -0.480 local terms energy: -232.748371 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -68.241 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -669.028795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.028795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.873007 (E_RNA) where: Base-Base interactions energy: -460.051 where: short stacking energy: -198.270 Base-Backbone interact. energy: -1.222 local terms energy: -209.599737 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -59.572 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: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -639.486741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.486741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.370080 (E_RNA) where: Base-Base interactions energy: -429.631 where: short stacking energy: -186.453 Base-Backbone interact. energy: -0.621 local terms energy: -212.118590 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 2.883 (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: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -616.293480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.293480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.860223 (E_RNA) where: Base-Base interactions energy: -411.218 where: short stacking energy: -175.157 Base-Backbone interact. energy: -2.034 local terms energy: -203.607989 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -579.909049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.118682 (E_RNA) where: Base-Base interactions energy: -383.965 where: short stacking energy: -172.765 Base-Backbone interact. energy: -1.724 local terms energy: -195.430300 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -43.355 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -562.745822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.745822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.959043 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.536 local terms energy: -178.210449 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -42.158 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: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -812.313728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.313728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.889420 (E_RNA) where: Base-Base interactions energy: -556.904 where: short stacking energy: -243.356 Base-Backbone interact. energy: 2.098 local terms energy: -258.082682 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -70.999 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -817.930596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.930596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.478868 (E_RNA) where: Base-Base interactions energy: -558.016 where: short stacking energy: -234.660 Base-Backbone interact. energy: -2.681 local terms energy: -257.781946 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -73.980 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -785.283880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.283880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.317222 (E_RNA) where: Base-Base interactions energy: -569.066 where: short stacking energy: -233.799 Base-Backbone interact. energy: 1.327 local terms energy: -218.577620 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -69.946 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -779.005158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.005158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.890154 (E_RNA) where: Base-Base interactions energy: -530.732 where: short stacking energy: -222.772 Base-Backbone interact. energy: -0.566 local terms energy: -248.592336 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -73.296 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: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -738.972397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.972397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.380160 (E_RNA) where: Base-Base interactions energy: -504.191 where: short stacking energy: -211.151 Base-Backbone interact. energy: -0.966 local terms energy: -234.223544 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -72.108 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -696.094679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.094679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.423964 (E_RNA) where: Base-Base interactions energy: -471.920 where: short stacking energy: -200.456 Base-Backbone interact. energy: -0.995 local terms energy: -223.508436 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -57.851 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -633.897277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.897277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.742024 (E_RNA) where: Base-Base interactions energy: -420.189 where: short stacking energy: -169.815 Base-Backbone interact. energy: -1.433 local terms energy: -213.119846 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -49.809 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: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -620.466122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.466122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.187304 (E_RNA) where: Base-Base interactions energy: -406.202 where: short stacking energy: -183.663 Base-Backbone interact. energy: -1.380 local terms energy: -214.605299 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -60.406 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -582.201258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.201258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.492938 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -171.651 Base-Backbone interact. energy: -1.399 local terms energy: -177.678593 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -580.808171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.808171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.751012 (E_RNA) where: Base-Base interactions energy: -402.228 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.090 local terms energy: -180.432782 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -43.429 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: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -807.309465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.309465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.772956 (E_RNA) where: Base-Base interactions energy: -555.266 where: short stacking energy: -238.357 Base-Backbone interact. energy: -0.656 local terms energy: -252.851059 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -81.992 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: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -804.371386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.371386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.972730 (E_RNA) where: Base-Base interactions energy: -548.667 where: short stacking energy: -232.823 Base-Backbone interact. energy: -0.224 local terms energy: -257.082218 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -71.575 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: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -790.879459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.879459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.441093 (E_RNA) where: Base-Base interactions energy: -541.976 where: short stacking energy: -223.011 Base-Backbone interact. energy: 0.912 local terms energy: -251.376601 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -74.793 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: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -757.455038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.455038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.986752 (E_RNA) where: Base-Base interactions energy: -502.205 where: short stacking energy: -205.664 Base-Backbone interact. energy: -0.497 local terms energy: -256.285058 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -71.324 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: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -762.961166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.961166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.679713 (E_RNA) where: Base-Base interactions energy: -534.017 where: short stacking energy: -210.727 Base-Backbone interact. energy: -1.810 local terms energy: -228.852196 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -66.086 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: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -724.940152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.940152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.204275 (E_RNA) where: Base-Base interactions energy: -504.329 where: short stacking energy: -224.410 Base-Backbone interact. energy: 0.691 local terms energy: -221.565706 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -72.496 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -625.010564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.010564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.913102 (E_RNA) where: Base-Base interactions energy: -408.861 where: short stacking energy: -173.786 Base-Backbone interact. energy: -0.615 local terms energy: -216.437608 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -606.081278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.081278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.989913 (E_RNA) where: Base-Base interactions energy: -403.168 where: short stacking energy: -189.527 Base-Backbone interact. energy: -0.442 local terms energy: -203.379719 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -59.396 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -606.256443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.256443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.975558 (E_RNA) where: Base-Base interactions energy: -409.446 where: short stacking energy: -176.978 Base-Backbone interact. energy: -0.084 local terms energy: -197.446054 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -48.848 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: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -580.471158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.471158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.152116 (E_RNA) where: Base-Base interactions energy: -384.734 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.804 local terms energy: -196.614130 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -811.701804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.701804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.848159 (E_RNA) where: Base-Base interactions energy: -567.483 where: short stacking energy: -241.332 Base-Backbone interact. energy: -1.094 local terms energy: -246.270399 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -74.057 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -797.514346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.514346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.635153 (E_RNA) where: Base-Base interactions energy: -552.903 where: short stacking energy: -236.067 Base-Backbone interact. energy: -0.651 local terms energy: -245.080778 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -71.959 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: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -783.469849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.469849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.954185 (E_RNA) where: Base-Base interactions energy: -535.584 where: short stacking energy: -228.017 Base-Backbone interact. energy: -0.565 local terms energy: -248.805248 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -75.094 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: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -724.531001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.531001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.196271 (E_RNA) where: Base-Base interactions energy: -486.990 where: short stacking energy: -205.202 Base-Backbone interact. energy: 0.992 local terms energy: -240.198516 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -68.114 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: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -750.786859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.786859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.254359 (E_RNA) where: Base-Base interactions energy: -506.319 where: short stacking energy: -219.343 Base-Backbone interact. energy: -1.054 local terms energy: -243.881210 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -675.549710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.549710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.883536 (E_RNA) where: Base-Base interactions energy: -455.941 where: short stacking energy: -177.993 Base-Backbone interact. energy: 1.038 local terms energy: -221.980466 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -60.845 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: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -614.119379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.119379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.452276 (E_RNA) where: Base-Base interactions energy: -415.985 where: short stacking energy: -172.049 Base-Backbone interact. energy: 2.089 local terms energy: -201.556065 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -52.762 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: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -614.053242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.053242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.498895 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -176.399 Base-Backbone interact. energy: -0.306 local terms energy: -195.697378 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.490 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: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -593.848608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.848608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.096900 (E_RNA) where: Base-Base interactions energy: -418.675 where: short stacking energy: -164.773 Base-Backbone interact. energy: -1.596 local terms energy: -175.825200 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -55.605 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: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -571.576059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.386186 (E_RNA) where: Base-Base interactions energy: -370.973 where: short stacking energy: -144.533 Base-Backbone interact. energy: -0.501 local terms energy: -200.911737 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -802.239947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.239947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.487354 (E_RNA) where: Base-Base interactions energy: -527.998 where: short stacking energy: -233.463 Base-Backbone interact. energy: -1.949 local terms energy: -273.540190 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -56.697 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -72.886 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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -797.708451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.708451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.576824 (E_RNA) where: Base-Base interactions energy: -542.143 where: short stacking energy: -233.747 Base-Backbone interact. energy: -0.803 local terms energy: -255.631022 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -73.381 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: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -785.701328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.701328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.302851 (E_RNA) where: Base-Base interactions energy: -548.621 where: short stacking energy: -230.469 Base-Backbone interact. energy: -1.668 local terms energy: -237.013318 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -68.392 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: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -726.887449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.887449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.185603 (E_RNA) where: Base-Base interactions energy: -495.743 where: short stacking energy: -195.576 Base-Backbone interact. energy: 1.652 local terms energy: -234.094558 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -60.240 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: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -704.401359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.401359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.243081 (E_RNA) where: Base-Base interactions energy: -480.068 where: short stacking energy: -194.094 Base-Backbone interact. energy: -0.136 local terms energy: -225.038225 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -60.566 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: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -682.525011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.525011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.743931 (E_RNA) where: Base-Base interactions energy: -455.731 where: short stacking energy: -188.232 Base-Backbone interact. energy: -3.025 local terms energy: -224.988294 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -63.086 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -617.349452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.349452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.146633 (E_RNA) where: Base-Base interactions energy: -416.779 where: short stacking energy: -175.803 Base-Backbone interact. energy: -0.367 local terms energy: -201.000631 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -601.172829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.599605 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -181.836 Base-Backbone interact. energy: -1.350 local terms energy: -199.247726 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 6.427 (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: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -609.686651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.686651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.458068 (E_RNA) where: Base-Base interactions energy: -410.667 where: short stacking energy: -175.055 Base-Backbone interact. energy: 2.492 local terms energy: -203.282596 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -573.107872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.107872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.605895 (E_RNA) where: Base-Base interactions energy: -384.635 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.652 local terms energy: -189.318644 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -831.628719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.628719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.501208 (E_RNA) where: Base-Base interactions energy: -560.263 where: short stacking energy: -248.356 Base-Backbone interact. energy: -3.075 local terms energy: -271.163965 where: bonds (distance) C4'-P energy: -55.336 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -76.015 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -817.592101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.592101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.829835 (E_RNA) where: Base-Base interactions energy: -565.482 where: short stacking energy: -237.881 Base-Backbone interact. energy: -2.766 local terms energy: -249.581890 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -73.924 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -763.603437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.603437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.417633 (E_RNA) where: Base-Base interactions energy: -511.657 where: short stacking energy: -217.094 Base-Backbone interact. energy: -0.792 local terms energy: -251.968645 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -70.145 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -773.891074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.891074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.739229 (E_RNA) where: Base-Base interactions energy: -524.561 where: short stacking energy: -212.926 Base-Backbone interact. energy: -0.811 local terms energy: -251.366753 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -73.117 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -665.973887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.973887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.847286 (E_RNA) where: Base-Base interactions energy: -445.024 where: short stacking energy: -203.930 Base-Backbone interact. energy: 0.426 local terms energy: -223.249274 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -59.526 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: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -633.769055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.769055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.701753 (E_RNA) where: Base-Base interactions energy: -409.153 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.474 local terms energy: -225.075278 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -51.409 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: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -617.882324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.882324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.935936 (E_RNA) where: Base-Base interactions energy: -409.849 where: short stacking energy: -169.114 Base-Backbone interact. energy: 0.155 local terms energy: -209.242088 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -51.479 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: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -607.102329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.102329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.760105 (E_RNA) where: Base-Base interactions energy: -413.585 where: short stacking energy: -169.935 Base-Backbone interact. energy: 1.314 local terms energy: -197.489459 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -56.772 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: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -583.398521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.398521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.432278 (E_RNA) where: Base-Base interactions energy: -380.420 where: short stacking energy: -169.243 Base-Backbone interact. energy: -1.520 local terms energy: -203.492383 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -51.778 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: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -600.426083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.426083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015057 (E_RNA) where: Base-Base interactions energy: -406.146 where: short stacking energy: -167.282 Base-Backbone interact. energy: -1.372 local terms energy: -193.497124 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -48.844 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: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -824.908757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.908757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.956280 (E_RNA) where: Base-Base interactions energy: -555.434 where: short stacking energy: -252.136 Base-Backbone interact. energy: 0.318 local terms energy: -270.840493 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -77.181 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: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -819.341292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.341292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.578329 (E_RNA) where: Base-Base interactions energy: -562.922 where: short stacking energy: -254.115 Base-Backbone interact. energy: -0.758 local terms energy: -256.898438 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -77.660 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: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -762.297884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.297884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.571238 (E_RNA) where: Base-Base interactions energy: -509.871 where: short stacking energy: -221.517 Base-Backbone interact. energy: -0.657 local terms energy: -254.043640 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -74.660 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: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -770.076335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.076335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.451107 (E_RNA) where: Base-Base interactions energy: -535.592 where: short stacking energy: -225.708 Base-Backbone interact. energy: -0.088 local terms energy: -235.771611 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -67.994 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -694.773353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.773353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.293455 (E_RNA) where: Base-Base interactions energy: -475.250 where: short stacking energy: -195.084 Base-Backbone interact. energy: -1.419 local terms energy: -219.623939 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -58.394 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: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -630.332875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.332875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.399336 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -186.926 Base-Backbone interact. energy: 1.463 local terms energy: -205.188559 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -623.844470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.844470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.906352 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -180.265 Base-Backbone interact. energy: -0.268 local terms energy: -209.395811 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -49.877 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: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -613.028812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.028812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.570174 (E_RNA) where: Base-Base interactions energy: -412.904 where: short stacking energy: -188.350 Base-Backbone interact. energy: 0.739 local terms energy: -202.404771 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -56.362 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: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -595.222569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.222569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.838224 (E_RNA) where: Base-Base interactions energy: -400.213 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.071 local terms energy: -196.554099 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -48.588 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: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -581.615041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.615041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.839628 (E_RNA) where: Base-Base interactions energy: -404.993 where: short stacking energy: -154.153 Base-Backbone interact. energy: -1.082 local terms energy: -177.764974 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -45.567 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: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -826.871417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.871417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.503388 (E_RNA) where: Base-Base interactions energy: -559.013 where: short stacking energy: -244.209 Base-Backbone interact. energy: -0.252 local terms energy: -270.238895 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -79.138 Dist. restrs. and SS energy: 2.632 (S_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: 378 Temperature: 0.950000 Total energy: -821.121046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.121046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.589456 (E_RNA) where: Base-Base interactions energy: -574.755 where: short stacking energy: -243.124 Base-Backbone interact. energy: -0.743 local terms energy: -247.090949 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -73.148 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: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -744.945354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.945354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.538922 (E_RNA) where: Base-Base interactions energy: -503.324 where: short stacking energy: -234.285 Base-Backbone interact. energy: -0.263 local terms energy: -242.951537 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -65.256 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: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -782.775320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.775320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.841425 (E_RNA) where: Base-Base interactions energy: -537.456 where: short stacking energy: -220.898 Base-Backbone interact. energy: -0.493 local terms energy: -245.893190 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -68.582 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: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -660.766580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.766580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.851036 (E_RNA) where: Base-Base interactions energy: -460.246 where: short stacking energy: -197.607 Base-Backbone interact. energy: -0.853 local terms energy: -201.751596 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -55.148 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: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -648.551458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.551458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.347570 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -191.280 Base-Backbone interact. energy: -0.484 local terms energy: -220.361215 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -621.598640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.598640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.837919 (E_RNA) where: Base-Base interactions energy: -409.089 where: short stacking energy: -165.775 Base-Backbone interact. energy: 2.897 local terms energy: -216.645608 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -50.702 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: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -634.296958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.296958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.602003 (E_RNA) where: Base-Base interactions energy: -434.337 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.678 local terms energy: -201.587459 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -576.539829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.539829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.871291 (E_RNA) where: Base-Base interactions energy: -389.045 where: short stacking energy: -162.848 Base-Backbone interact. energy: -1.603 local terms energy: -187.223037 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -41.521 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: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -576.182643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.182643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.449754 (E_RNA) where: Base-Base interactions energy: -392.763 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.420 local terms energy: -184.266256 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -44.804 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: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -832.862668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.862668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.137658 (E_RNA) where: Base-Base interactions energy: -573.520 where: short stacking energy: -248.582 Base-Backbone interact. energy: -0.559 local terms energy: -260.059006 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -74.841 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: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -756.742926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.742926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.048879 (E_RNA) where: Base-Base interactions energy: -493.894 where: short stacking energy: -229.978 Base-Backbone interact. energy: -1.570 local terms energy: -261.584046 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -74.539 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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -770.307734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.307734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.769550 (E_RNA) where: Base-Base interactions energy: -518.330 where: short stacking energy: -220.625 Base-Backbone interact. energy: -0.885 local terms energy: -252.555298 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -68.674 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -761.186744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.186744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.549112 (E_RNA) where: Base-Base interactions energy: -528.138 where: short stacking energy: -220.428 Base-Backbone interact. energy: 1.608 local terms energy: -235.019783 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -70.001 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: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -674.256353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.256353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.249995 (E_RNA) where: Base-Base interactions energy: -463.055 where: short stacking energy: -193.245 Base-Backbone interact. energy: -1.106 local terms energy: -211.089530 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -54.828 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: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -631.145361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.145361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.852833 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -184.087 Base-Backbone interact. energy: -0.491 local terms energy: -206.739314 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -644.433736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.433736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.389801 (E_RNA) where: Base-Base interactions energy: -429.869 where: short stacking energy: -186.266 Base-Backbone interact. energy: -0.482 local terms energy: -216.039109 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -60.108 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: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -638.476196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.476196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.989996 (E_RNA) where: Base-Base interactions energy: -438.001 where: short stacking energy: -175.619 Base-Backbone interact. energy: -0.368 local terms energy: -200.621215 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.820 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: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -587.617837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.617837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.994387 (E_RNA) where: Base-Base interactions energy: -379.983 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.266 local terms energy: -208.745237 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -587.758934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.758934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.412583 (E_RNA) where: Base-Base interactions energy: -396.481 where: short stacking energy: -166.206 Base-Backbone interact. energy: -1.156 local terms energy: -190.776470 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.233 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: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -840.773759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.773759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.844012 (E_RNA) where: Base-Base interactions energy: -566.187 where: short stacking energy: -245.944 Base-Backbone interact. energy: -0.155 local terms energy: -275.502161 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -77.996 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -765.172143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.172143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.774755 (E_RNA) where: Base-Base interactions energy: -516.572 where: short stacking energy: -223.783 Base-Backbone interact. energy: -0.117 local terms energy: -250.085008 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -66.717 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: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -798.145861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.145861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.713839 (E_RNA) where: Base-Base interactions energy: -553.361 where: short stacking energy: -232.561 Base-Backbone interact. energy: -0.627 local terms energy: -244.725349 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -76.398 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: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -750.623560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.623560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.478638 (E_RNA) where: Base-Base interactions energy: -517.958 where: short stacking energy: -210.256 Base-Backbone interact. energy: -0.689 local terms energy: -233.831495 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -59.839 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -677.188682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.188682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.924618 (E_RNA) where: Base-Base interactions energy: -460.398 where: short stacking energy: -179.175 Base-Backbone interact. energy: -1.444 local terms energy: -217.082211 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -56.607 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: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -633.751762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.751762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.244631 (E_RNA) where: Base-Base interactions energy: -426.157 where: short stacking energy: -183.968 Base-Backbone interact. energy: -1.456 local terms energy: -207.631395 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -53.596 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -635.890664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.890664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.222020 (E_RNA) where: Base-Base interactions energy: -421.017 where: short stacking energy: -193.152 Base-Backbone interact. energy: -0.277 local terms energy: -214.927919 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -58.755 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: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -613.319450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.319450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.734499 (E_RNA) where: Base-Base interactions energy: -418.274 where: short stacking energy: -179.714 Base-Backbone interact. energy: 0.658 local terms energy: -197.118210 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -60.070 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: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -597.958401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.581401 (E_RNA) where: Base-Base interactions energy: -407.511 where: short stacking energy: -171.666 Base-Backbone interact. energy: 0.489 local terms energy: -192.560257 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -42.108 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: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -568.400852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.400852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.568652 (E_RNA) where: Base-Base interactions energy: -385.260 where: short stacking energy: -153.314 Base-Backbone interact. energy: 0.353 local terms energy: -186.661578 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -826.981427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.981427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.715562 (E_RNA) where: Base-Base interactions energy: -548.941 where: short stacking energy: -232.384 Base-Backbone interact. energy: -0.691 local terms energy: -278.083701 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -78.904 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: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -763.280340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.280340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.323906 (E_RNA) where: Base-Base interactions energy: -516.273 where: short stacking energy: -229.656 Base-Backbone interact. energy: -1.547 local terms energy: -246.504314 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -61.586 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: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -778.789775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.789775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.524848 (E_RNA) where: Base-Base interactions energy: -534.868 where: short stacking energy: -229.546 Base-Backbone interact. energy: -1.951 local terms energy: -242.706595 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -73.260 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: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -723.532306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.532306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.036950 (E_RNA) where: Base-Base interactions energy: -481.289 where: short stacking energy: -211.630 Base-Backbone interact. energy: -1.762 local terms energy: -240.985980 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -70.653 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -677.225860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.225860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.477408 (E_RNA) where: Base-Base interactions energy: -456.525 where: short stacking energy: -200.680 Base-Backbone interact. energy: 1.246 local terms energy: -223.198949 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -62.353 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -639.974627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.974627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.726606 (E_RNA) where: Base-Base interactions energy: -432.455 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.671 local terms energy: -208.601200 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -50.974 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: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -627.101013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.101013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.592133 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -185.297 Base-Backbone interact. energy: -0.207 local terms energy: -209.616878 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -63.209 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -612.042880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.042880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.765432 (E_RNA) where: Base-Base interactions energy: -404.742 where: short stacking energy: -181.480 Base-Backbone interact. energy: 1.157 local terms energy: -210.180223 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -54.079 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -584.855051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.855051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.568332 (E_RNA) where: Base-Base interactions energy: -380.413 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.086 local terms energy: -205.069263 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -55.408 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -569.970523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.970523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.259249 (E_RNA) where: Base-Base interactions energy: -371.145 where: short stacking energy: -147.008 Base-Backbone interact. energy: -0.610 local terms energy: -199.504287 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -40.861 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: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -842.411224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.411224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.099958 (E_RNA) where: Base-Base interactions energy: -574.652 where: short stacking energy: -243.364 Base-Backbone interact. energy: -1.084 local terms energy: -267.364113 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -77.666 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -778.039959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.039959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.100784 (E_RNA) where: Base-Base interactions energy: -528.706 where: short stacking energy: -218.260 Base-Backbone interact. energy: -0.778 local terms energy: -249.616908 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -70.025 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: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -772.209815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.209815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.516369 (E_RNA) where: Base-Base interactions energy: -533.385 where: short stacking energy: -215.179 Base-Backbone interact. energy: -1.491 local terms energy: -238.640456 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -63.500 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -722.558588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.558588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.030688 (E_RNA) where: Base-Base interactions energy: -492.840 where: short stacking energy: -208.193 Base-Backbone interact. energy: -1.066 local terms energy: -229.124394 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -62.834 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -686.508850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.508850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.828038 (E_RNA) where: Base-Base interactions energy: -450.853 where: short stacking energy: -206.616 Base-Backbone interact. energy: -0.186 local terms energy: -237.789582 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -62.042 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: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -639.663932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.663932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.266134 (E_RNA) where: Base-Base interactions energy: -411.398 where: short stacking energy: -180.286 Base-Backbone interact. energy: 1.136 local terms energy: -230.004428 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -55.381 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: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -621.814992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.814992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.711791 (E_RNA) where: Base-Base interactions energy: -417.237 where: short stacking energy: -178.425 Base-Backbone interact. energy: -0.246 local terms energy: -205.228980 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -51.192 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: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -627.614819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.614819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.212448 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -191.519 Base-Backbone interact. energy: 0.034 local terms energy: -206.676241 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -56.250 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: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -607.373257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.373257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.785091 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -174.319 Base-Backbone interact. energy: 1.324 local terms energy: -209.669766 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -51.716 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -571.533233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.533233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.230132 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -176.116 Base-Backbone interact. energy: -0.311 local terms energy: -173.745087 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -59.100 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: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -813.103943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.103943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.137964 (E_RNA) where: Base-Base interactions energy: -555.799 where: short stacking energy: -231.302 Base-Backbone interact. energy: -1.301 local terms energy: -257.038298 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -71.892 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: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -790.333817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.333817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.412412 (E_RNA) where: Base-Base interactions energy: -542.130 where: short stacking energy: -230.814 Base-Backbone interact. energy: -1.301 local terms energy: -247.981620 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -69.166 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: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -782.178499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.178499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.265511 (E_RNA) where: Base-Base interactions energy: -527.887 where: short stacking energy: -227.999 Base-Backbone interact. energy: -0.591 local terms energy: -254.786907 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -73.602 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: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -725.493084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.493084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.146853 (E_RNA) where: Base-Base interactions energy: -485.990 where: short stacking energy: -193.442 Base-Backbone interact. energy: -0.591 local terms energy: -239.566159 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -66.631 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -672.103804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.103804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.690546 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -190.239 Base-Backbone interact. energy: -1.708 local terms energy: -231.876824 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -57.219 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: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -677.196566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.196566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.907668 (E_RNA) where: Base-Base interactions energy: -451.302 where: short stacking energy: -207.576 Base-Backbone interact. energy: 0.175 local terms energy: -230.779965 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -62.883 Dist. restrs. and SS energy: 4.711 (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: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -670.052519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.052519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.143941 (E_RNA) where: Base-Base interactions energy: -456.161 where: short stacking energy: -185.025 Base-Backbone interact. energy: -0.793 local terms energy: -215.189549 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -52.626 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: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -622.958964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.958964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.504692 (E_RNA) where: Base-Base interactions energy: -423.420 where: short stacking energy: -176.583 Base-Backbone interact. energy: -0.719 local terms energy: -201.365768 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -49.838 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: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -593.816076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.816076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.081817 (E_RNA) where: Base-Base interactions energy: -401.721 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.388 local terms energy: -192.973138 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -50.950 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -603.683519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.683519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.956218 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -171.138 Base-Backbone interact. energy: 1.970 local terms energy: -179.637964 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -50.376 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: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -814.100085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.100085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.846476 (E_RNA) where: Base-Base interactions energy: -556.981 where: short stacking energy: -239.758 Base-Backbone interact. energy: -1.013 local terms energy: -256.852695 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -57.478 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -72.071 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: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -805.104440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.104440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.943970 (E_RNA) where: Base-Base interactions energy: -552.261 where: short stacking energy: -229.699 Base-Backbone interact. energy: -0.515 local terms energy: -254.168428 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -74.938 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: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -792.490591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.490591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.292906 (E_RNA) where: Base-Base interactions energy: -542.642 where: short stacking energy: -237.223 Base-Backbone interact. energy: -0.653 local terms energy: -249.997949 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -73.424 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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -725.181832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.181832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.658716 (E_RNA) where: Base-Base interactions energy: -489.158 where: short stacking energy: -207.007 Base-Backbone interact. energy: -1.898 local terms energy: -234.603039 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -65.443 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -682.017859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.017859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.536820 (E_RNA) where: Base-Base interactions energy: -469.333 where: short stacking energy: -196.205 Base-Backbone interact. energy: -0.368 local terms energy: -215.835407 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -664.304895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.304895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.011705 (E_RNA) where: Base-Base interactions energy: -443.324 where: short stacking energy: -195.942 Base-Backbone interact. energy: -0.492 local terms energy: -221.195686 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -57.336 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -674.609063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.609063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.532874 (E_RNA) where: Base-Base interactions energy: -455.127 where: short stacking energy: -190.896 Base-Backbone interact. energy: 0.866 local terms energy: -221.272617 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -56.978 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: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -618.020237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.020237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.993177 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -175.446 Base-Backbone interact. energy: -1.228 local terms energy: -192.920458 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -44.262 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -625.101620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.101620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.932840 (E_RNA) where: Base-Base interactions energy: -418.242 where: short stacking energy: -169.915 Base-Backbone interact. energy: 0.879 local terms energy: -208.569571 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -600.954678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.954678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.193484 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -173.690 Base-Backbone interact. energy: -1.043 local terms energy: -194.519660 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -53.237 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: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -829.155606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.155606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.344112 (E_RNA) where: Base-Base interactions energy: -567.278 where: short stacking energy: -232.456 Base-Backbone interact. energy: -0.711 local terms energy: -262.356025 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -70.806 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: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -811.331701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.331701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.711694 (E_RNA) where: Base-Base interactions energy: -552.041 where: short stacking energy: -233.362 Base-Backbone interact. energy: -0.563 local terms energy: -259.107211 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -77.766 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -784.613811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.613811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.847472 (E_RNA) where: Base-Base interactions energy: -534.794 where: short stacking energy: -225.916 Base-Backbone interact. energy: -1.595 local terms energy: -249.458878 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -71.066 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -726.176407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.176407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.127919 (E_RNA) where: Base-Base interactions energy: -492.551 where: short stacking energy: -222.825 Base-Backbone interact. energy: -0.538 local terms energy: -234.038164 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -70.872 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -688.368023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.368023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.911653 (E_RNA) where: Base-Base interactions energy: -476.001 where: short stacking energy: -198.593 Base-Backbone interact. energy: -0.528 local terms energy: -212.382029 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -60.695 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: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -665.102569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.102569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.857932 (E_RNA) where: Base-Base interactions energy: -448.731 where: short stacking energy: -191.754 Base-Backbone interact. energy: 0.187 local terms energy: -217.313808 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -57.537 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -623.704330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.704330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.441703 (E_RNA) where: Base-Base interactions energy: -404.708 where: short stacking energy: -175.438 Base-Backbone interact. energy: -0.236 local terms energy: -219.497509 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -50.992 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -626.377861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.377861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.944889 (E_RNA) where: Base-Base interactions energy: -425.328 where: short stacking energy: -192.680 Base-Backbone interact. energy: -0.711 local terms energy: -200.905660 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -54.281 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -610.392634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.392634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.090235 (E_RNA) where: Base-Base interactions energy: -419.654 where: short stacking energy: -192.264 Base-Backbone interact. energy: 1.293 local terms energy: -193.728763 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -54.077 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: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -589.468287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.468287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.222803 (E_RNA) where: Base-Base interactions energy: -388.452 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.971 local terms energy: -201.799962 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -49.976 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: 386 Temperature: 0.900000 Total energy: -812.766671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.766671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.525774 (E_RNA) where: Base-Base interactions energy: -551.089 where: short stacking energy: -240.145 Base-Backbone interact. energy: -1.579 local terms energy: -260.858539 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -74.668 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -801.978334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.978334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.541806 (E_RNA) where: Base-Base interactions energy: -545.148 where: short stacking energy: -236.494 Base-Backbone interact. energy: -0.130 local terms energy: -258.263626 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -75.033 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: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -748.979827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.979827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.578494 (E_RNA) where: Base-Base interactions energy: -520.068 where: short stacking energy: -227.368 Base-Backbone interact. energy: -0.939 local terms energy: -228.571723 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -63.615 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: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -757.510542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.510542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.327507 (E_RNA) where: Base-Base interactions energy: -506.063 where: short stacking energy: -212.642 Base-Backbone interact. energy: -2.252 local terms energy: -250.012985 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -65.377 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -685.866974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.866974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.930431 (E_RNA) where: Base-Base interactions energy: -451.246 where: short stacking energy: -190.496 Base-Backbone interact. energy: -0.781 local terms energy: -234.902952 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -62.115 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: 386 Temperature: 1.150000 Total energy: -665.591214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.591214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.566965 (E_RNA) where: Base-Base interactions energy: -435.653 where: short stacking energy: -201.483 Base-Backbone interact. energy: -1.823 local terms energy: -229.091393 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -53.716 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -625.122851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.122851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.318920 (E_RNA) where: Base-Base interactions energy: -436.296 where: short stacking energy: -189.567 Base-Backbone interact. energy: -1.129 local terms energy: -188.893708 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -55.647 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -610.109920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.109920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.157425 (E_RNA) where: Base-Base interactions energy: -413.778 where: short stacking energy: -178.134 Base-Backbone interact. energy: -0.526 local terms energy: -195.853543 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.048 (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: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -584.313397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.313397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.517004 (E_RNA) where: Base-Base interactions energy: -385.467 where: short stacking energy: -161.369 Base-Backbone interact. energy: 0.124 local terms energy: -201.173322 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -571.996967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.996967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.254267 (E_RNA) where: Base-Base interactions energy: -382.509 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.748 local terms energy: -189.997508 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -55.990 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: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -792.834008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.834008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.065910 (E_RNA) where: Base-Base interactions energy: -532.527 where: short stacking energy: -232.666 Base-Backbone interact. energy: -0.038 local terms energy: -261.500892 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -74.553 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: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -806.663542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.663542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.799504 (E_RNA) where: Base-Base interactions energy: -551.724 where: short stacking energy: -241.025 Base-Backbone interact. energy: -0.427 local terms energy: -254.648519 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -83.749 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -763.450669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.450669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.513808 (E_RNA) where: Base-Base interactions energy: -522.589 where: short stacking energy: -220.604 Base-Backbone interact. energy: -0.091 local terms energy: -241.834178 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -66.521 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: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -754.392368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.392368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.379046 (E_RNA) where: Base-Base interactions energy: -509.444 where: short stacking energy: -218.589 Base-Backbone interact. energy: -0.558 local terms energy: -245.376631 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -71.399 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -658.789754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.789754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.423375 (E_RNA) where: Base-Base interactions energy: -454.627 where: short stacking energy: -215.947 Base-Backbone interact. energy: -0.210 local terms energy: -205.586042 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -646.209208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.209208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.248648 (E_RNA) where: Base-Base interactions energy: -445.372 where: short stacking energy: -181.376 Base-Backbone interact. energy: 2.744 local terms energy: -204.620962 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -54.998 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: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -652.636864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.636864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.653645 (E_RNA) where: Base-Base interactions energy: -436.755 where: short stacking energy: -193.893 Base-Backbone interact. energy: -0.958 local terms energy: -215.940274 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -60.202 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: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -624.923022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.923022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.795919 (E_RNA) where: Base-Base interactions energy: -411.553 where: short stacking energy: -158.291 Base-Backbone interact. energy: 0.809 local terms energy: -217.052288 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -614.221769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.221769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.927619 (E_RNA) where: Base-Base interactions energy: -417.835 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.204 local terms energy: -197.888033 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -575.196499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.196499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.704816 (E_RNA) where: Base-Base interactions energy: -394.599 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.204 local terms energy: -180.901885 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -45.420 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: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -814.671215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.671215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.623467 (E_RNA) where: Base-Base interactions energy: -556.696 where: short stacking energy: -238.414 Base-Backbone interact. energy: -4.418 local terms energy: -254.509346 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -73.883 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: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -830.255972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.255972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.719449 (E_RNA) where: Base-Base interactions energy: -564.535 where: short stacking energy: -234.961 Base-Backbone interact. energy: 0.853 local terms energy: -268.037084 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -74.044 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: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -807.705060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.705060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.502749 (E_RNA) where: Base-Base interactions energy: -557.376 where: short stacking energy: -228.560 Base-Backbone interact. energy: -0.667 local terms energy: -250.459275 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -69.903 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -780.038008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.038008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.404400 (E_RNA) where: Base-Base interactions energy: -540.222 where: short stacking energy: -236.389 Base-Backbone interact. energy: -0.414 local terms energy: -239.768310 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -69.652 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -654.565896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.565896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.713892 (E_RNA) where: Base-Base interactions energy: -446.144 where: short stacking energy: -202.949 Base-Backbone interact. energy: -1.332 local terms energy: -209.237762 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -60.262 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -664.073645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.073645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.105677 (E_RNA) where: Base-Base interactions energy: -444.173 where: short stacking energy: -191.009 Base-Backbone interact. energy: -1.124 local terms energy: -222.808421 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: 4.032 (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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -634.940189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.940189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.567867 (E_RNA) where: Base-Base interactions energy: -434.387 where: short stacking energy: -186.932 Base-Backbone interact. energy: 0.184 local terms energy: -202.365479 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -54.231 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: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -610.824936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.824936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.416218 (E_RNA) where: Base-Base interactions energy: -407.377 where: short stacking energy: -178.946 Base-Backbone interact. energy: -0.463 local terms energy: -203.576512 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -59.124 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: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -603.030290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.030290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.974838 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -179.044 Base-Backbone interact. energy: 1.714 local terms energy: -190.177360 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -582.918354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.918354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.062048 (E_RNA) where: Base-Base interactions energy: -382.573 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.406 local terms energy: -201.083272 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -822.356930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.356930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.913933 (E_RNA) where: Base-Base interactions energy: -566.077 where: short stacking energy: -240.689 Base-Backbone interact. energy: -0.860 local terms energy: -255.977272 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -71.989 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -827.462487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.462487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.246316 (E_RNA) where: Base-Base interactions energy: -558.434 where: short stacking energy: -243.675 Base-Backbone interact. energy: -1.401 local terms energy: -269.411236 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -77.735 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: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -773.695304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.695304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.435267 (E_RNA) where: Base-Base interactions energy: -521.715 where: short stacking energy: -217.943 Base-Backbone interact. energy: -0.783 local terms energy: -251.937638 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -69.347 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: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -763.936085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.936085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.367850 (E_RNA) where: Base-Base interactions energy: -525.372 where: short stacking energy: -218.137 Base-Backbone interact. energy: -0.779 local terms energy: -238.216670 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -66.419 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -670.807913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.807913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.278776 (E_RNA) where: Base-Base interactions energy: -451.012 where: short stacking energy: -194.308 Base-Backbone interact. energy: -1.097 local terms energy: -219.169716 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -55.322 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: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -661.075613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.075613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.912740 (E_RNA) where: Base-Base interactions energy: -452.893 where: short stacking energy: -194.245 Base-Backbone interact. energy: -1.353 local terms energy: -208.667303 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -54.093 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: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -622.097465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.097465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.069946 (E_RNA) where: Base-Base interactions energy: -420.466 where: short stacking energy: -187.509 Base-Backbone interact. energy: -0.882 local terms energy: -201.721507 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -52.296 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -609.226960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.226960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.494034 (E_RNA) where: Base-Base interactions energy: -405.787 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.276 local terms energy: -204.431311 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -56.668 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -625.653963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.653963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.729268 (E_RNA) where: Base-Base interactions energy: -419.054 where: short stacking energy: -190.502 Base-Backbone interact. energy: 1.147 local terms energy: -209.822377 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -55.945 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -599.279947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.279947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.443402 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -178.562 Base-Backbone interact. energy: -1.384 local terms energy: -179.576962 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -46.233 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: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -848.259313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.259313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.528670 (E_RNA) where: Base-Base interactions energy: -589.806 where: short stacking energy: -250.296 Base-Backbone interact. energy: -0.059 local terms energy: -259.664483 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -73.568 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: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -787.832691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.832691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.779809 (E_RNA) where: Base-Base interactions energy: -538.422 where: short stacking energy: -234.361 Base-Backbone interact. energy: -0.920 local terms energy: -250.437976 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -71.218 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -757.847873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.847873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.007879 (E_RNA) where: Base-Base interactions energy: -524.819 where: short stacking energy: -216.720 Base-Backbone interact. energy: -0.604 local terms energy: -233.585375 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -72.928 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: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -755.716183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.716183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.731794 (E_RNA) where: Base-Base interactions energy: -518.896 where: short stacking energy: -217.335 Base-Backbone interact. energy: -0.369 local terms energy: -237.467140 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -71.038 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: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -681.151388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.151388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.027591 (E_RNA) where: Base-Base interactions energy: -459.508 where: short stacking energy: -202.820 Base-Backbone interact. energy: -0.315 local terms energy: -222.203975 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -61.777 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -651.218001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.218001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.883652 (E_RNA) where: Base-Base interactions energy: -439.781 where: short stacking energy: -178.121 Base-Backbone interact. energy: -1.299 local terms energy: -211.803958 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -610.551891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.551891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.417356 (E_RNA) where: Base-Base interactions energy: -390.111 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.668 local terms energy: -220.638171 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -46.589 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: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -613.520112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.520112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.640051 (E_RNA) where: Base-Base interactions energy: -403.901 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.431 local terms energy: -210.307601 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -44.195 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: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -599.949124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.949124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.122129 (E_RNA) where: Base-Base interactions energy: -406.875 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.412 local terms energy: -194.835679 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -51.371 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: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -588.689727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.689727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.707366 (E_RNA) where: Base-Base interactions energy: -399.357 where: short stacking energy: -174.586 Base-Backbone interact. energy: 0.415 local terms energy: -190.765195 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -53.667 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: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -846.008718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.008718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.613402 (E_RNA) where: Base-Base interactions energy: -578.419 where: short stacking energy: -255.835 Base-Backbone interact. energy: -0.118 local terms energy: -268.077150 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -78.363 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: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -788.746550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.746550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.165881 (E_RNA) where: Base-Base interactions energy: -537.212 where: short stacking energy: -229.927 Base-Backbone interact. energy: -1.177 local terms energy: -251.776660 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -69.453 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: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -777.744306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.744306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.580709 (E_RNA) where: Base-Base interactions energy: -520.433 where: short stacking energy: -209.349 Base-Backbone interact. energy: -0.810 local terms energy: -257.337462 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -63.109 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -784.590938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.590938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.337970 (E_RNA) where: Base-Base interactions energy: -542.920 where: short stacking energy: -224.098 Base-Backbone interact. energy: -0.636 local terms energy: -242.782246 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -72.170 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -676.093804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.093804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.064892 (E_RNA) where: Base-Base interactions energy: -458.733 where: short stacking energy: -198.072 Base-Backbone interact. energy: -0.292 local terms energy: -218.039855 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -59.116 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -654.280371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.280371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.381247 (E_RNA) where: Base-Base interactions energy: -425.419 where: short stacking energy: -193.460 Base-Backbone interact. energy: -0.437 local terms energy: -231.525230 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -66.708 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -618.926604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.926604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.992403 (E_RNA) where: Base-Base interactions energy: -427.981 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.604 local terms energy: -192.406805 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -43.018 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: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -614.564853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.564853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.479011 (E_RNA) where: Base-Base interactions energy: -403.732 where: short stacking energy: -180.376 Base-Backbone interact. energy: -0.551 local terms energy: -211.195838 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -42.382 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: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -585.129581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.129581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.390156 (E_RNA) where: Base-Base interactions energy: -391.483 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.901 local terms energy: -194.005967 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -42.873 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: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -589.885986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.885986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.798632 (E_RNA) where: Base-Base interactions energy: -385.017 where: short stacking energy: -163.660 Base-Backbone interact. energy: 0.172 local terms energy: -205.953897 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -820.972720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.972720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.644011 (E_RNA) where: Base-Base interactions energy: -571.581 where: short stacking energy: -247.011 Base-Backbone interact. energy: 0.183 local terms energy: -251.246339 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -77.526 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: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -827.693535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.693535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.043604 (E_RNA) where: Base-Base interactions energy: -557.179 where: short stacking energy: -238.792 Base-Backbone interact. energy: -1.991 local terms energy: -270.873149 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -79.821 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: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -764.869498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.869498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.513453 (E_RNA) where: Base-Base interactions energy: -522.527 where: short stacking energy: -230.216 Base-Backbone interact. energy: -1.033 local terms energy: -241.953791 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -71.619 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -746.991938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.991938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.483861 (E_RNA) where: Base-Base interactions energy: -525.704 where: short stacking energy: -219.406 Base-Backbone interact. energy: -1.099 local terms energy: -220.681127 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -65.848 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -659.173085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.173085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.214900 (E_RNA) where: Base-Base interactions energy: -442.044 where: short stacking energy: -190.510 Base-Backbone interact. energy: -0.517 local terms energy: -217.654666 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -52.778 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: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -649.802127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.802127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.766785 (E_RNA) where: Base-Base interactions energy: -436.779 where: short stacking energy: -184.318 Base-Backbone interact. energy: -1.479 local terms energy: -212.508887 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -54.105 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: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -626.296849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.296849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.221416 (E_RNA) where: Base-Base interactions energy: -416.660 where: short stacking energy: -177.835 Base-Backbone interact. energy: 0.855 local terms energy: -211.416194 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -45.924 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: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -620.500731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.500731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.233064 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -183.593 Base-Backbone interact. energy: -0.251 local terms energy: -190.361111 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -53.806 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: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -587.730152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.730152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700007 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -166.842 Base-Backbone interact. energy: -1.151 local terms energy: -197.057026 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -47.039 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: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -596.267826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.267826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.928375 (E_RNA) where: Base-Base interactions energy: -405.856 where: short stacking energy: -176.239 Base-Backbone interact. energy: 2.234 local terms energy: -193.306488 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -52.831 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -849.436645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.436645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.175314 (E_RNA) where: Base-Base interactions energy: -580.406 where: short stacking energy: -258.004 Base-Backbone interact. energy: -0.993 local terms energy: -268.775986 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -78.930 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -814.843063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.843063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.742630 (E_RNA) where: Base-Base interactions energy: -575.059 where: short stacking energy: -254.330 Base-Backbone interact. energy: -2.351 local terms energy: -238.332699 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -79.708 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: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -772.525065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.525065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.004822 (E_RNA) where: Base-Base interactions energy: -525.688 where: short stacking energy: -220.286 Base-Backbone interact. energy: -1.057 local terms energy: -246.259432 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -72.566 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -775.749299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.749299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.671276 (E_RNA) where: Base-Base interactions energy: -542.503 where: short stacking energy: -234.418 Base-Backbone interact. energy: -2.417 local terms energy: -231.751960 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -66.776 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: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -682.979676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.979676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.532320 (E_RNA) where: Base-Base interactions energy: -457.219 where: short stacking energy: -216.254 Base-Backbone interact. energy: -0.478 local terms energy: -225.834888 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -64.185 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: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -654.564158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.564158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.893072 (E_RNA) where: Base-Base interactions energy: -437.534 where: short stacking energy: -195.894 Base-Backbone interact. energy: -1.423 local terms energy: -216.935726 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -59.228 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: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -623.549639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.549639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.788781 (E_RNA) where: Base-Base interactions energy: -408.069 where: short stacking energy: -170.963 Base-Backbone interact. energy: -1.461 local terms energy: -214.258544 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -619.461871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.461871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.690953 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -179.099 Base-Backbone interact. energy: -0.544 local terms energy: -202.388918 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -584.246107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.246107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.602233 (E_RNA) where: Base-Base interactions energy: -381.173 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.310 local terms energy: -204.118498 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -556.160902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.160902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.851521 (E_RNA) where: Base-Base interactions energy: -369.555 where: short stacking energy: -147.676 Base-Backbone interact. energy: 0.776 local terms energy: -188.072456 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -833.739979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.739979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.825406 (E_RNA) where: Base-Base interactions energy: -574.526 where: short stacking energy: -244.672 Base-Backbone interact. energy: -1.834 local terms energy: -259.464906 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -73.713 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: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -809.403342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.403342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.922363 (E_RNA) where: Base-Base interactions energy: -549.127 where: short stacking energy: -236.230 Base-Backbone interact. energy: -0.677 local terms energy: -260.118287 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -82.724 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: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -774.214919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.214919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.294016 (E_RNA) where: Base-Base interactions energy: -530.274 where: short stacking energy: -217.432 Base-Backbone interact. energy: 0.120 local terms energy: -245.140475 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -75.346 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: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -753.012072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.012072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.799280 (E_RNA) where: Base-Base interactions energy: -510.885 where: short stacking energy: -226.105 Base-Backbone interact. energy: 0.620 local terms energy: -243.534679 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -68.957 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -660.201739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.201739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.333174 (E_RNA) where: Base-Base interactions energy: -423.028 where: short stacking energy: -185.266 Base-Backbone interact. energy: -0.881 local terms energy: -239.423868 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -59.586 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -673.712687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.712687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.581511 (E_RNA) where: Base-Base interactions energy: -433.277 where: short stacking energy: -184.014 Base-Backbone interact. energy: -0.668 local terms energy: -240.636139 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -63.407 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: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -639.439524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.439524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.522963 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -176.877 Base-Backbone interact. energy: -0.450 local terms energy: -211.720025 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -53.810 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: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -609.452804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.452804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.242720 (E_RNA) where: Base-Base interactions energy: -405.397 where: short stacking energy: -180.145 Base-Backbone interact. energy: -0.652 local terms energy: -204.193962 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -50.834 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: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -588.252690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.252690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.734024 (E_RNA) where: Base-Base interactions energy: -399.121 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.441 local terms energy: -189.172080 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -571.243766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.243766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.587308 (E_RNA) where: Base-Base interactions energy: -386.793 where: short stacking energy: -160.607 Base-Backbone interact. energy: 0.307 local terms energy: -186.101656 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -51.184 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: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -844.138835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.138835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.597278 (E_RNA) where: Base-Base interactions energy: -583.874 where: short stacking energy: -253.001 Base-Backbone interact. energy: -1.099 local terms energy: -261.624362 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -79.822 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -821.238908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.238908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.457416 (E_RNA) where: Base-Base interactions energy: -553.301 where: short stacking energy: -236.625 Base-Backbone interact. energy: -0.437 local terms energy: -268.719582 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -79.705 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: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -783.737035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.737035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.453139 (E_RNA) where: Base-Base interactions energy: -529.155 where: short stacking energy: -223.729 Base-Backbone interact. energy: -1.120 local terms energy: -254.177856 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -71.851 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: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -736.839731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.839731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.026013 (E_RNA) where: Base-Base interactions energy: -504.953 where: short stacking energy: -217.711 Base-Backbone interact. energy: -0.652 local terms energy: -233.421410 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -65.095 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -713.775202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.775202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.748943 (E_RNA) where: Base-Base interactions energy: -489.888 where: short stacking energy: -221.455 Base-Backbone interact. energy: 1.548 local terms energy: -226.409397 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -65.388 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: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -660.878674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.878674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.795668 (E_RNA) where: Base-Base interactions energy: -443.640 where: short stacking energy: -189.094 Base-Backbone interact. energy: -1.220 local terms energy: -216.935124 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -58.614 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -632.525533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.525533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.645380 (E_RNA) where: Base-Base interactions energy: -417.117 where: short stacking energy: -190.985 Base-Backbone interact. energy: -0.541 local terms energy: -216.987022 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -56.721 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -596.340711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.340711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.617473 (E_RNA) where: Base-Base interactions energy: -404.145 where: short stacking energy: -175.222 Base-Backbone interact. energy: -0.893 local terms energy: -192.579109 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -611.152256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.152256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.622875 (E_RNA) where: Base-Base interactions energy: -407.741 where: short stacking energy: -181.411 Base-Backbone interact. energy: -1.694 local terms energy: -202.187213 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -586.272481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.272481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.445011 (E_RNA) where: Base-Base interactions energy: -394.506 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.587 local terms energy: -193.352675 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -43.158 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: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -834.405570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.405570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.058341 (E_RNA) where: Base-Base interactions energy: -572.870 where: short stacking energy: -250.805 Base-Backbone interact. energy: -0.773 local terms energy: -261.414906 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -72.401 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: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -821.884331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.884331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.100449 (E_RNA) where: Base-Base interactions energy: -562.820 where: short stacking energy: -243.830 Base-Backbone interact. energy: -0.593 local terms energy: -258.686910 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -76.611 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -781.614749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.614749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.690738 (E_RNA) where: Base-Base interactions energy: -520.116 where: short stacking energy: -209.993 Base-Backbone interact. energy: -2.055 local terms energy: -260.519410 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -68.329 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: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -752.830507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.830507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.302624 (E_RNA) where: Base-Base interactions energy: -517.292 where: short stacking energy: -212.247 Base-Backbone interact. energy: 2.781 local terms energy: -239.791454 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -64.823 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: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -669.424664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.424664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.500707 (E_RNA) where: Base-Base interactions energy: -447.752 where: short stacking energy: -199.234 Base-Backbone interact. energy: -0.050 local terms energy: -222.698811 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -61.160 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: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -678.099731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.099731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.289082 (E_RNA) where: Base-Base interactions energy: -439.021 where: short stacking energy: -198.354 Base-Backbone interact. energy: 0.008 local terms energy: -240.276029 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -68.925 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: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -624.129908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.129908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.054595 (E_RNA) where: Base-Base interactions energy: -414.746 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.566 local terms energy: -209.742409 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -34.721 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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -606.880010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.880010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.035554 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -168.358 Base-Backbone interact. energy: 1.179 local terms energy: -202.325047 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -46.235 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: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -593.336862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.336862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.403051 (E_RNA) where: Base-Base interactions energy: -400.323 where: short stacking energy: -188.342 Base-Backbone interact. energy: -0.648 local terms energy: -193.431709 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -48.713 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: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -588.528722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.528722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465471 (E_RNA) where: Base-Base interactions energy: -391.515 where: short stacking energy: -164.053 Base-Backbone interact. energy: 0.859 local terms energy: -198.809048 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -849.454077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.454077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.156380 (E_RNA) where: Base-Base interactions energy: -594.472 where: short stacking energy: -258.847 Base-Backbone interact. energy: -1.849 local terms energy: -253.835370 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -76.274 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -813.671790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.671790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.789951 (E_RNA) where: Base-Base interactions energy: -568.043 where: short stacking energy: -242.880 Base-Backbone interact. energy: -1.238 local terms energy: -245.509285 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -76.206 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: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -817.898035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.898035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.067467 (E_RNA) where: Base-Base interactions energy: -554.852 where: short stacking energy: -231.238 Base-Backbone interact. energy: -0.244 local terms energy: -263.971544 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -78.849 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -760.322961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.322961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.363414 (E_RNA) where: Base-Base interactions energy: -530.008 where: short stacking energy: -216.349 Base-Backbone interact. energy: -0.467 local terms energy: -230.888413 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -64.961 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -667.169509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.169509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.091665 (E_RNA) where: Base-Base interactions energy: -456.589 where: short stacking energy: -208.665 Base-Backbone interact. energy: -1.318 local terms energy: -211.184909 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -57.331 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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -703.836365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.836365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.956340 (E_RNA) where: Base-Base interactions energy: -465.791 where: short stacking energy: -197.014 Base-Backbone interact. energy: 0.551 local terms energy: -238.715555 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -64.219 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -617.763672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.763672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.113682 (E_RNA) where: Base-Base interactions energy: -425.882 where: short stacking energy: -177.436 Base-Backbone interact. energy: 2.472 local terms energy: -196.703488 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -41.802 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: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -592.421903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.238120 (E_RNA) where: Base-Base interactions energy: -403.349 where: short stacking energy: -167.542 Base-Backbone interact. energy: -1.506 local terms energy: -188.383418 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -596.480188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.480188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.753948 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -178.524 Base-Backbone interact. energy: -0.568 local terms energy: -185.592115 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -57.173 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -591.963168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.963168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.481119 (E_RNA) where: Base-Base interactions energy: -411.239 where: short stacking energy: -183.316 Base-Backbone interact. energy: -0.538 local terms energy: -180.704192 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -42.458 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: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -830.233044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.233044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.654018 (E_RNA) where: Base-Base interactions energy: -563.674 where: short stacking energy: -240.723 Base-Backbone interact. energy: -1.285 local terms energy: -266.695223 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -79.207 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: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -833.012160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.012160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.041342 (E_RNA) where: Base-Base interactions energy: -589.558 where: short stacking energy: -253.397 Base-Backbone interact. energy: 2.676 local terms energy: -247.158530 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -77.819 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: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -794.851242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.851242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.067652 (E_RNA) where: Base-Base interactions energy: -546.057 where: short stacking energy: -236.002 Base-Backbone interact. energy: -1.238 local terms energy: -247.772269 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -75.396 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -746.233218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.233218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.522403 (E_RNA) where: Base-Base interactions energy: -521.142 where: short stacking energy: -211.077 Base-Backbone interact. energy: -0.841 local terms energy: -224.539315 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -66.317 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -675.645694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.645694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.923259 (E_RNA) where: Base-Base interactions energy: -461.568 where: short stacking energy: -185.013 Base-Backbone interact. energy: -1.284 local terms energy: -214.071800 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -56.587 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: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -647.860166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.860166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.313422 (E_RNA) where: Base-Base interactions energy: -426.146 where: short stacking energy: -177.128 Base-Backbone interact. energy: -1.830 local terms energy: -221.336693 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -632.033293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.033293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.812182 (E_RNA) where: Base-Base interactions energy: -434.416 where: short stacking energy: -195.641 Base-Backbone interact. energy: 0.898 local terms energy: -200.294168 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -60.078 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: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -617.128949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.128949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.897490 (E_RNA) where: Base-Base interactions energy: -414.086 where: short stacking energy: -168.512 Base-Backbone interact. energy: -1.479 local terms energy: -202.331623 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -43.804 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: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -592.392165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.392165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018508 (E_RNA) where: Base-Base interactions energy: -378.933 where: short stacking energy: -153.523 Base-Backbone interact. energy: -0.983 local terms energy: -214.103041 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -49.890 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: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -622.361111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.361111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.982546 (E_RNA) where: Base-Base interactions energy: -409.632 where: short stacking energy: -181.765 Base-Backbone interact. energy: -0.656 local terms energy: -212.693863 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -59.271 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: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -816.639913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.639913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.062725 (E_RNA) where: Base-Base interactions energy: -562.042 where: short stacking energy: -230.970 Base-Backbone interact. energy: -1.607 local terms energy: -254.412873 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -74.142 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: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -846.542907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.542907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.945217 (E_RNA) where: Base-Base interactions energy: -575.306 where: short stacking energy: -244.549 Base-Backbone interact. energy: -1.161 local terms energy: -270.478688 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -80.594 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: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -794.784539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.784539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.502938 (E_RNA) where: Base-Base interactions energy: -549.758 where: short stacking energy: -230.788 Base-Backbone interact. energy: -0.971 local terms energy: -244.773810 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -76.493 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: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -762.707135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.707135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.802114 (E_RNA) where: Base-Base interactions energy: -523.382 where: short stacking energy: -213.011 Base-Backbone interact. energy: -1.028 local terms energy: -239.392571 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -65.961 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: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -677.908287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.908287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.344352 (E_RNA) where: Base-Base interactions energy: -457.354 where: short stacking energy: -205.068 Base-Backbone interact. energy: -0.975 local terms energy: -221.016144 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -62.713 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: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -632.230029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.230029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.205455 (E_RNA) where: Base-Base interactions energy: -421.408 where: short stacking energy: -180.245 Base-Backbone interact. energy: 2.850 local terms energy: -214.646714 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -618.265888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.265888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.512185 (E_RNA) where: Base-Base interactions energy: -403.946 where: short stacking energy: -170.681 Base-Backbone interact. energy: 1.288 local terms energy: -215.854428 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -606.304326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.304326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.956693 (E_RNA) where: Base-Base interactions energy: -414.012 where: short stacking energy: -183.254 Base-Backbone interact. energy: 0.579 local terms energy: -194.524489 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -53.254 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: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -590.147599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.147599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.601386 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -170.696 Base-Backbone interact. energy: 0.437 local terms energy: -180.505511 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -593.628305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.628305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.266994 (E_RNA) where: Base-Base interactions energy: -384.951 where: short stacking energy: -163.570 Base-Backbone interact. energy: 0.054 local terms energy: -209.369553 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -47.900 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: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -831.355965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.355965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.072765 (E_RNA) where: Base-Base interactions energy: -553.387 where: short stacking energy: -246.145 Base-Backbone interact. energy: 0.263 local terms energy: -278.948597 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -75.650 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: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -806.756473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.756473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.970482 (E_RNA) where: Base-Base interactions energy: -562.122 where: short stacking energy: -236.373 Base-Backbone interact. energy: -0.986 local terms energy: -245.862734 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -68.392 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: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -766.538779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.538779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.336659 (E_RNA) where: Base-Base interactions energy: -520.907 where: short stacking energy: -226.387 Base-Backbone interact. energy: -0.825 local terms energy: -245.604737 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -64.213 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -760.193944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.193944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.943336 (E_RNA) where: Base-Base interactions energy: -520.902 where: short stacking energy: -224.660 Base-Backbone interact. energy: -0.114 local terms energy: -239.927461 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -73.551 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -653.573114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.573114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.876036 (E_RNA) where: Base-Base interactions energy: -443.474 where: short stacking energy: -199.555 Base-Backbone interact. energy: -0.361 local terms energy: -211.041476 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -54.978 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: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -657.773019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.773019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.460641 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -201.174 Base-Backbone interact. energy: -1.367 local terms energy: -226.809177 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -61.270 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -638.542934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.542934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.277966 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -186.507 Base-Backbone interact. energy: 3.633 local terms energy: -206.849895 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -52.087 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: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -613.575797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.575797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.531627 (E_RNA) where: Base-Base interactions energy: -414.093 where: short stacking energy: -178.473 Base-Backbone interact. energy: -0.894 local terms energy: -200.544719 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -53.739 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: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -592.691658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.691658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.279051 (E_RNA) where: Base-Base interactions energy: -405.058 where: short stacking energy: -181.009 Base-Backbone interact. energy: -0.004 local terms energy: -190.216809 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -49.657 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -585.058489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.058489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.065822 (E_RNA) where: Base-Base interactions energy: -400.446 where: short stacking energy: -163.970 Base-Backbone interact. energy: 0.607 local terms energy: -187.226150 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -828.679730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.679730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.309312 (E_RNA) where: Base-Base interactions energy: -558.957 where: short stacking energy: -244.751 Base-Backbone interact. energy: -1.446 local terms energy: -268.906494 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -80.033 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: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -810.859169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.859169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.696996 (E_RNA) where: Base-Base interactions energy: -552.096 where: short stacking energy: -235.942 Base-Backbone interact. energy: 0.691 local terms energy: -260.292032 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -78.686 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -775.219382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.219382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.638599 (E_RNA) where: Base-Base interactions energy: -531.463 where: short stacking energy: -219.986 Base-Backbone interact. energy: -2.113 local terms energy: -242.062339 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -72.823 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: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -768.024379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.024379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.493763 (E_RNA) where: Base-Base interactions energy: -520.866 where: short stacking energy: -221.039 Base-Backbone interact. energy: -1.891 local terms energy: -246.736616 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -74.536 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -658.743548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.743548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.511126 (E_RNA) where: Base-Base interactions energy: -439.434 where: short stacking energy: -186.446 Base-Backbone interact. energy: -0.804 local terms energy: -220.272879 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -53.499 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -685.625930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.625930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.298033 (E_RNA) where: Base-Base interactions energy: -464.082 where: short stacking energy: -211.701 Base-Backbone interact. energy: -0.962 local terms energy: -222.253742 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -58.943 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: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -630.017850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.017850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.873867 (E_RNA) where: Base-Base interactions energy: -427.363 where: short stacking energy: -170.205 Base-Backbone interact. energy: 1.455 local terms energy: -205.966080 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -49.062 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: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -614.572164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.572164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.635919 (E_RNA) where: Base-Base interactions energy: -412.858 where: short stacking energy: -167.009 Base-Backbone interact. energy: 0.511 local terms energy: -203.288523 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -48.884 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: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -589.127510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.127510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.902074 (E_RNA) where: Base-Base interactions energy: -398.830 where: short stacking energy: -167.293 Base-Backbone interact. energy: 1.868 local terms energy: -193.939885 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -43.198 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: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -571.274468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.617674 (E_RNA) where: Base-Base interactions energy: -392.143 where: short stacking energy: -162.313 Base-Backbone interact. energy: 3.214 local terms energy: -183.687804 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -821.718200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.718200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.461743 (E_RNA) where: Base-Base interactions energy: -565.857 where: short stacking energy: -242.757 Base-Backbone interact. energy: -0.482 local terms energy: -256.122850 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -77.555 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -824.870190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.870190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.257398 (E_RNA) where: Base-Base interactions energy: -566.437 where: short stacking energy: -244.361 Base-Backbone interact. energy: -0.877 local terms energy: -258.943076 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -78.775 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: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -779.775571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.775571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.289705 (E_RNA) where: Base-Base interactions energy: -527.317 where: short stacking energy: -225.983 Base-Backbone interact. energy: 0.828 local terms energy: -253.800154 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -72.015 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: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -749.543743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.543743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.834744 (E_RNA) where: Base-Base interactions energy: -506.806 where: short stacking energy: -210.463 Base-Backbone interact. energy: -0.618 local terms energy: -243.410151 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -69.989 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: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -691.436037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.436037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.624682 (E_RNA) where: Base-Base interactions energy: -461.252 where: short stacking energy: -198.012 Base-Backbone interact. energy: -0.762 local terms energy: -231.610118 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -59.315 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: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -642.110796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.110796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.481448 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -187.785 Base-Backbone interact. energy: 1.999 local terms energy: -205.359337 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -52.423 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -621.039782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.039782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.238327 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -180.201 Base-Backbone interact. energy: -1.842 local terms energy: -205.308702 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -599.183974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.183974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.033068 (E_RNA) where: Base-Base interactions energy: -393.268 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.548 local terms energy: -206.216492 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -46.977 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: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -603.967022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.967022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.241592 (E_RNA) where: Base-Base interactions energy: -408.406 where: short stacking energy: -177.408 Base-Backbone interact. energy: 0.509 local terms energy: -196.343861 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -45.767 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: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -571.781373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.781373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.434215 (E_RNA) where: Base-Base interactions energy: -405.961 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.862 local terms energy: -165.611556 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -820.233792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.233792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.666613 (E_RNA) where: Base-Base interactions energy: -564.761 where: short stacking energy: -236.209 Base-Backbone interact. energy: -1.667 local terms energy: -254.238412 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -77.782 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -790.021615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.021615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.341468 (E_RNA) where: Base-Base interactions energy: -534.207 where: short stacking energy: -229.232 Base-Backbone interact. energy: -0.448 local terms energy: -255.686376 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -66.491 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -794.452101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.452101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.076103 (E_RNA) where: Base-Base interactions energy: -542.275 where: short stacking energy: -230.137 Base-Backbone interact. energy: -1.429 local terms energy: -251.372650 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -72.593 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: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -741.557506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.557506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.089695 (E_RNA) where: Base-Base interactions energy: -503.435 where: short stacking energy: -201.784 Base-Backbone interact. energy: 0.298 local terms energy: -238.952042 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -65.173 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: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -678.534435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.534435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.820529 (E_RNA) where: Base-Base interactions energy: -460.098 where: short stacking energy: -207.411 Base-Backbone interact. energy: -0.863 local terms energy: -218.859354 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -60.644 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -638.002738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.002738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.386284 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -184.400 Base-Backbone interact. energy: -1.062 local terms energy: -210.996519 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -617.749294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.749294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.374038 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.549 local terms energy: -195.844091 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -50.595 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: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -604.251505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.251505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.726699 (E_RNA) where: Base-Base interactions energy: -400.226 where: short stacking energy: -166.077 Base-Backbone interact. energy: -1.005 local terms energy: -203.496401 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -571.996887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.996887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.747496 (E_RNA) where: Base-Base interactions energy: -376.383 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.975 local terms energy: -196.389946 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -566.882817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.882817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.889451 (E_RNA) where: Base-Base interactions energy: -385.733 where: short stacking energy: -161.902 Base-Backbone interact. energy: -1.144 local terms energy: -181.011813 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -39.700 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: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -831.531327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.531327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.090445 (E_RNA) where: Base-Base interactions energy: -569.502 where: short stacking energy: -255.139 Base-Backbone interact. energy: -0.112 local terms energy: -262.476521 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -77.487 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: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -791.852649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.852649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.269629 (E_RNA) where: Base-Base interactions energy: -549.265 where: short stacking energy: -233.576 Base-Backbone interact. energy: -0.617 local terms energy: -244.388379 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -71.850 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: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -783.825904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.825904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.131376 (E_RNA) where: Base-Base interactions energy: -541.968 where: short stacking energy: -225.685 Base-Backbone interact. energy: -0.347 local terms energy: -241.816066 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -68.539 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: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -757.179824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.179824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.121483 (E_RNA) where: Base-Base interactions energy: -532.713 where: short stacking energy: -217.226 Base-Backbone interact. energy: -0.411 local terms energy: -224.997967 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -61.490 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: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -704.742232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.742232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.062423 (E_RNA) where: Base-Base interactions energy: -479.177 where: short stacking energy: -210.186 Base-Backbone interact. energy: -0.708 local terms energy: -225.177397 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -59.327 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -637.069914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.069914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.423538 (E_RNA) where: Base-Base interactions energy: -424.667 where: short stacking energy: -182.321 Base-Backbone interact. energy: 0.774 local terms energy: -214.531455 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -630.785117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.785117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.559407 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -166.143 Base-Backbone interact. energy: -1.317 local terms energy: -204.168240 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -46.465 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: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -626.720809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.720809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.061580 (E_RNA) where: Base-Base interactions energy: -410.338 where: short stacking energy: -179.669 Base-Backbone interact. energy: -0.494 local terms energy: -218.229152 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -600.702457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.702457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.951262 (E_RNA) where: Base-Base interactions energy: -403.951 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.962 local terms energy: -196.038627 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -570.157670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.157670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.224773 (E_RNA) where: Base-Base interactions energy: -374.701 where: short stacking energy: -160.789 Base-Backbone interact. energy: -1.908 local terms energy: -195.615840 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -833.241267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.241267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.649557 (E_RNA) where: Base-Base interactions energy: -588.158 where: short stacking energy: -250.252 Base-Backbone interact. energy: -1.702 local terms energy: -245.789678 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -71.748 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: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -792.751778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.751778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.677153 (E_RNA) where: Base-Base interactions energy: -549.878 where: short stacking energy: -232.864 Base-Backbone interact. energy: -1.069 local terms energy: -242.730564 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -65.895 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: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -776.525390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.525390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.522280 (E_RNA) where: Base-Base interactions energy: -527.828 where: short stacking energy: -224.616 Base-Backbone interact. energy: -0.601 local terms energy: -250.093223 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -69.211 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: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -757.509151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.509151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.028949 (E_RNA) where: Base-Base interactions energy: -501.498 where: short stacking energy: -207.619 Base-Backbone interact. energy: -0.960 local terms energy: -255.570291 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -662.918501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.918501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.181950 (E_RNA) where: Base-Base interactions energy: -443.691 where: short stacking energy: -173.250 Base-Backbone interact. energy: -1.027 local terms energy: -219.464121 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -54.893 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: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -640.305130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.305130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.476805 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -184.875 Base-Backbone interact. energy: 0.937 local terms energy: -217.401834 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -57.952 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: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -622.611603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.611603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.027308 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -184.530 Base-Backbone interact. energy: -0.172 local terms energy: -202.790794 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -60.334 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -633.530985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.530985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.150696 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -181.233 Base-Backbone interact. energy: -1.092 local terms energy: -206.075077 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -52.574 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: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -616.180495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.180495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.748767 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -178.398 Base-Backbone interact. energy: -1.265 local terms energy: -185.670950 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -56.375 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -592.429472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.429472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.940420 (E_RNA) where: Base-Base interactions energy: -405.590 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.315 local terms energy: -188.035170 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -43.712 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: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -810.286535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.286535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.270736 (E_RNA) where: Base-Base interactions energy: -564.118 where: short stacking energy: -231.329 Base-Backbone interact. energy: 1.111 local terms energy: -248.264475 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -69.304 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: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -798.576481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.576481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.607325 (E_RNA) where: Base-Base interactions energy: -534.292 where: short stacking energy: -230.412 Base-Backbone interact. energy: -0.332 local terms energy: -264.984000 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -56.075 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -75.532 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: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -748.199914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.199914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.180186 (E_RNA) where: Base-Base interactions energy: -506.617 where: short stacking energy: -212.434 Base-Backbone interact. energy: -2.677 local terms energy: -239.886086 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -54.592 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -63.923 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: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -766.307011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.307011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.512778 (E_RNA) where: Base-Base interactions energy: -511.592 where: short stacking energy: -225.519 Base-Backbone interact. energy: 0.945 local terms energy: -256.865144 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -70.019 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: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -683.736724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.736724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.032432 (E_RNA) where: Base-Base interactions energy: -455.449 where: short stacking energy: -193.696 Base-Backbone interact. energy: -0.167 local terms energy: -228.416209 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -635.767499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.767499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.799102 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -194.380 Base-Backbone interact. energy: -0.713 local terms energy: -200.593805 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -53.208 Dist. restrs. and SS energy: 4.032 (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: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -625.022738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.022738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.322864 (E_RNA) where: Base-Base interactions energy: -410.597 where: short stacking energy: -187.307 Base-Backbone interact. energy: -0.388 local terms energy: -215.338574 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -49.062 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: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -623.457612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.457612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.462467 (E_RNA) where: Base-Base interactions energy: -418.959 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.369 local terms energy: -205.134571 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -47.358 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: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -593.940901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.940901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.641847 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.535 local terms energy: -183.568283 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -47.167 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: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -554.567356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.567356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.567179 (E_RNA) where: Base-Base interactions energy: -354.044 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.529 local terms energy: -201.994519 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -45.098 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -823.180934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.180934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.045324 (E_RNA) where: Base-Base interactions energy: -571.921 where: short stacking energy: -229.537 Base-Backbone interact. energy: -1.344 local terms energy: -253.780640 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -74.349 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: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -793.190019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.190019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.361965 (E_RNA) where: Base-Base interactions energy: -539.701 where: short stacking energy: -221.952 Base-Backbone interact. energy: -0.437 local terms energy: -255.224187 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -70.572 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: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -751.174398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.174398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.360316 (E_RNA) where: Base-Base interactions energy: -522.860 where: short stacking energy: -205.939 Base-Backbone interact. energy: -0.354 local terms energy: -230.146232 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -63.401 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -772.517264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.517264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.311664 (E_RNA) where: Base-Base interactions energy: -517.719 where: short stacking energy: -208.321 Base-Backbone interact. energy: -0.491 local terms energy: -255.101515 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -69.276 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: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -669.104398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.104398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.137582 (E_RNA) where: Base-Base interactions energy: -461.527 where: short stacking energy: -188.238 Base-Backbone interact. energy: -2.106 local terms energy: -208.504263 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -51.487 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: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -647.236545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.236545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.167903 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -185.582 Base-Backbone interact. energy: 0.424 local terms energy: -224.607132 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -58.577 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: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -636.483741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.483741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.629546 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -190.615 Base-Backbone interact. energy: -0.934 local terms energy: -209.162142 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -53.295 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: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -611.499594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.499594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.362903 (E_RNA) where: Base-Base interactions energy: -417.263 where: short stacking energy: -175.549 Base-Backbone interact. energy: -0.192 local terms energy: -194.907839 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.572 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: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -619.067007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.067007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.949549 (E_RNA) where: Base-Base interactions energy: -404.509 where: short stacking energy: -170.709 Base-Backbone interact. energy: 0.646 local terms energy: -217.085719 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -57.312 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: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -561.878953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.878953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.302522 (E_RNA) where: Base-Base interactions energy: -366.975 where: short stacking energy: -150.561 Base-Backbone interact. energy: -1.254 local terms energy: -194.073713 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -43.790 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: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -817.254074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.254074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.097175 (E_RNA) where: Base-Base interactions energy: -558.425 where: short stacking energy: -227.076 Base-Backbone interact. energy: -0.301 local terms energy: -259.370757 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -71.620 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: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -794.066980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.066980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.084820 (E_RNA) where: Base-Base interactions energy: -539.584 where: short stacking energy: -227.000 Base-Backbone interact. energy: -0.450 local terms energy: -255.050401 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -73.008 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: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -771.142851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.142851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.940609 (E_RNA) where: Base-Base interactions energy: -529.230 where: short stacking energy: -220.954 Base-Backbone interact. energy: -1.251 local terms energy: -241.459527 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -75.806 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -751.318271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.318271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.688802 (E_RNA) where: Base-Base interactions energy: -512.684 where: short stacking energy: -219.067 Base-Backbone interact. energy: -1.027 local terms energy: -239.977779 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -68.028 Dist. restrs. and SS energy: 2.371 (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: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -667.660763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.660763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.029520 (E_RNA) where: Base-Base interactions energy: -440.876 where: short stacking energy: -190.377 Base-Backbone interact. energy: -1.148 local terms energy: -226.005739 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -656.553510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.553510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.968028 (E_RNA) where: Base-Base interactions energy: -447.987 where: short stacking energy: -195.716 Base-Backbone interact. energy: -0.844 local terms energy: -208.136382 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -60.169 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -619.482321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.482321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.652754 (E_RNA) where: Base-Base interactions energy: -412.523 where: short stacking energy: -185.996 Base-Backbone interact. energy: -0.317 local terms energy: -207.812069 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -55.505 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: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -603.175742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.175742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.275230 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.620 local terms energy: -197.300458 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -52.020 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: 408 Temperature: 1.300000 Total energy: -600.753168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.753168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.568587 (E_RNA) where: Base-Base interactions energy: -395.379 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.473 local terms energy: -205.716703 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -55.186 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: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -549.176561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.176561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.829187 (E_RNA) where: Base-Base interactions energy: -368.375 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.585 local terms energy: -184.869515 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -825.071163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.071163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.009731 (E_RNA) where: Base-Base interactions energy: -572.700 where: short stacking energy: -234.723 Base-Backbone interact. energy: -0.505 local terms energy: -253.805047 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -69.757 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -807.793627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.793627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.383899 (E_RNA) where: Base-Base interactions energy: -560.286 where: short stacking energy: -237.937 Base-Backbone interact. energy: -0.263 local terms energy: -247.834262 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -75.285 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: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -784.613878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.613878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.842088 (E_RNA) where: Base-Base interactions energy: -544.393 where: short stacking energy: -225.086 Base-Backbone interact. energy: -0.756 local terms energy: -240.692933 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -72.300 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: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -770.868485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.868485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.108278 (E_RNA) where: Base-Base interactions energy: -545.510 where: short stacking energy: -230.326 Base-Backbone interact. energy: -0.310 local terms energy: -226.288613 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -64.868 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -658.968565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.968565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.621195 (E_RNA) where: Base-Base interactions energy: -430.592 where: short stacking energy: -202.518 Base-Backbone interact. energy: -0.692 local terms energy: -229.338161 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -53.158 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: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -629.437758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.437758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.825932 (E_RNA) where: Base-Base interactions energy: -429.026 where: short stacking energy: -200.582 Base-Backbone interact. energy: -0.736 local terms energy: -200.063808 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -53.359 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: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -644.940667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.940667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.039337 (E_RNA) where: Base-Base interactions energy: -433.479 where: short stacking energy: -203.035 Base-Backbone interact. energy: -1.455 local terms energy: -211.106116 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -63.741 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -618.595040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.595040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.626634 (E_RNA) where: Base-Base interactions energy: -399.016 where: short stacking energy: -170.938 Base-Backbone interact. energy: 0.465 local terms energy: -221.076282 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -53.231 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -584.914220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.914220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.315563 (E_RNA) where: Base-Base interactions energy: -405.950 where: short stacking energy: -177.266 Base-Backbone interact. energy: 0.732 local terms energy: -181.098303 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -53.555 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: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -583.503554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.503554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.906978 (E_RNA) where: Base-Base interactions energy: -390.397 where: short stacking energy: -153.628 Base-Backbone interact. energy: 1.085 local terms energy: -196.594713 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -42.174 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: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -806.996280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.996280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.500160 (E_RNA) where: Base-Base interactions energy: -560.224 where: short stacking energy: -245.113 Base-Backbone interact. energy: -1.496 local terms energy: -245.779582 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -73.999 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -804.108606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.108606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.112065 (E_RNA) where: Base-Base interactions energy: -558.083 where: short stacking energy: -230.720 Base-Backbone interact. energy: -1.530 local terms energy: -245.499275 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -71.749 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -783.121006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.121006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.391974 (E_RNA) where: Base-Base interactions energy: -536.850 where: short stacking energy: -235.060 Base-Backbone interact. energy: -0.382 local terms energy: -247.160220 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -70.981 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -752.953410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.953410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.153711 (E_RNA) where: Base-Base interactions energy: -522.380 where: short stacking energy: -209.194 Base-Backbone interact. energy: 0.190 local terms energy: -230.963761 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -64.831 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -669.331170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.331170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.059312 (E_RNA) where: Base-Base interactions energy: -456.967 where: short stacking energy: -203.170 Base-Backbone interact. energy: -1.324 local terms energy: -211.768323 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -56.738 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: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -659.740537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.740537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.630962 (E_RNA) where: Base-Base interactions energy: -445.603 where: short stacking energy: -206.358 Base-Backbone interact. energy: -0.740 local terms energy: -214.288710 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -59.611 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: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -641.807339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.807339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.413914 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -190.187 Base-Backbone interact. energy: -2.268 local terms energy: -209.885635 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -57.388 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -609.797049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.797049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.642586 (E_RNA) where: Base-Base interactions energy: -415.316 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.487 local terms energy: -194.839369 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -46.485 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: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -609.922378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.922378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.571343 (E_RNA) where: Base-Base interactions energy: -413.941 where: short stacking energy: -179.841 Base-Backbone interact. energy: -1.151 local terms energy: -195.479634 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -51.489 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: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -579.609279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.609279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.224803 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -167.773 Base-Backbone interact. energy: 0.260 local terms energy: -187.130126 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.008 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -818.288519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.288519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.788174 (E_RNA) where: Base-Base interactions energy: -558.296 where: short stacking energy: -237.136 Base-Backbone interact. energy: -1.205 local terms energy: -259.287093 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -73.236 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: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -799.230821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.230821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.861345 (E_RNA) where: Base-Base interactions energy: -545.570 where: short stacking energy: -232.549 Base-Backbone interact. energy: -1.461 local terms energy: -252.830287 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -77.569 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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -786.839424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.839424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.529292 (E_RNA) where: Base-Base interactions energy: -545.395 where: short stacking energy: -226.198 Base-Backbone interact. energy: -2.150 local terms energy: -239.984881 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -69.077 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -776.603119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.603119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.581726 (E_RNA) where: Base-Base interactions energy: -528.102 where: short stacking energy: -236.261 Base-Backbone interact. energy: -1.639 local terms energy: -248.840230 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -77.364 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: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -674.790510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.790510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.688815 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -186.237 Base-Backbone interact. energy: -0.427 local terms energy: -239.739437 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -57.451 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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -653.013248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.013248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.531071 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -188.911 Base-Backbone interact. energy: -1.242 local terms energy: -218.418498 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -57.977 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: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -647.866067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.866067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.337055 (E_RNA) where: Base-Base interactions energy: -433.670 where: short stacking energy: -202.023 Base-Backbone interact. energy: 0.449 local terms energy: -217.116328 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -60.429 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -614.567487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.567487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.467229 (E_RNA) where: Base-Base interactions energy: -423.154 where: short stacking energy: -180.718 Base-Backbone interact. energy: -0.210 local terms energy: -192.102986 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -48.546 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: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -605.392617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.392617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.505634 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -174.955 Base-Backbone interact. energy: -0.500 local terms energy: -207.185096 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -563.948888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.948888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.648648 (E_RNA) where: Base-Base interactions energy: -395.951 where: short stacking energy: -177.819 Base-Backbone interact. energy: -0.260 local terms energy: -168.437498 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -816.115853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.115853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.688989 (E_RNA) where: Base-Base interactions energy: -551.403 where: short stacking energy: -239.817 Base-Backbone interact. energy: -1.706 local terms energy: -264.579987 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -70.353 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: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -804.371719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.371719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.527704 (E_RNA) where: Base-Base interactions energy: -549.416 where: short stacking energy: -230.408 Base-Backbone interact. energy: -0.524 local terms energy: -255.588338 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -67.482 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -792.902086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.902086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.778551 (E_RNA) where: Base-Base interactions energy: -538.484 where: short stacking energy: -230.989 Base-Backbone interact. energy: 0.781 local terms energy: -257.075572 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -71.234 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: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -768.564217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.564217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.875263 (E_RNA) where: Base-Base interactions energy: -527.063 where: short stacking energy: -217.978 Base-Backbone interact. energy: -0.285 local terms energy: -242.526742 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -72.342 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -669.736326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.736326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.763744 (E_RNA) where: Base-Base interactions energy: -441.925 where: short stacking energy: -194.139 Base-Backbone interact. energy: -0.368 local terms energy: -228.470258 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -55.373 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -669.112382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.112382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.599894 (E_RNA) where: Base-Base interactions energy: -453.064 where: short stacking energy: -197.565 Base-Backbone interact. energy: 0.124 local terms energy: -216.660149 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -58.913 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: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -642.999743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.999743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.425482 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -194.061 Base-Backbone interact. energy: -1.143 local terms energy: -209.212983 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -56.383 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -615.754028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.754028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.554072 (E_RNA) where: Base-Base interactions energy: -413.980 where: short stacking energy: -174.705 Base-Backbone interact. energy: -0.423 local terms energy: -203.151562 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -60.390 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: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -577.553766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.553766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.414880 (E_RNA) where: Base-Base interactions energy: -387.860 where: short stacking energy: -155.062 Base-Backbone interact. energy: 0.311 local terms energy: -190.865886 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -38.825 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: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -581.232468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.232468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.005211 (E_RNA) where: Base-Base interactions energy: -393.801 where: short stacking energy: -162.127 Base-Backbone interact. energy: -1.873 local terms energy: -186.331203 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -53.473 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -812.534391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.534391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.274895 (E_RNA) where: Base-Base interactions energy: -562.609 where: short stacking energy: -242.006 Base-Backbone interact. energy: -0.368 local terms energy: -251.297663 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -71.568 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: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -801.026601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.026601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.872580 (E_RNA) where: Base-Base interactions energy: -559.616 where: short stacking energy: -231.612 Base-Backbone interact. energy: -1.053 local terms energy: -242.204120 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -71.094 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: 413 Temperature: 1.000000 Total energy: -794.663969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.663969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.917910 (E_RNA) where: Base-Base interactions energy: -531.418 where: short stacking energy: -226.574 Base-Backbone interact. energy: 0.003 local terms energy: -263.503076 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -57.337 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -75.606 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -765.718659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.718659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.108487 (E_RNA) where: Base-Base interactions energy: -524.970 where: short stacking energy: -225.284 Base-Backbone interact. energy: -0.075 local terms energy: -242.063209 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -77.954 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: 413 Temperature: 1.100000 Total energy: -702.813742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.813742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.708627 (E_RNA) where: Base-Base interactions energy: -468.013 where: short stacking energy: -200.333 Base-Backbone interact. energy: -1.585 local terms energy: -234.110676 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -65.517 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -666.964750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.964750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.991126 (E_RNA) where: Base-Base interactions energy: -442.332 where: short stacking energy: -180.579 Base-Backbone interact. energy: -0.041 local terms energy: -225.618420 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -56.647 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: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -634.872515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.872515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.392768 (E_RNA) where: Base-Base interactions energy: -412.114 where: short stacking energy: -174.684 Base-Backbone interact. energy: -0.566 local terms energy: -222.712686 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -598.977120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.977120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.475044 (E_RNA) where: Base-Base interactions energy: -393.630 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.323 local terms energy: -207.521937 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -52.264 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: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -599.871623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.871623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.449540 (E_RNA) where: Base-Base interactions energy: -407.055 where: short stacking energy: -169.360 Base-Backbone interact. energy: 0.543 local terms energy: -193.937786 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -49.016 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: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -589.679039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.679039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.132739 (E_RNA) where: Base-Base interactions energy: -421.707 where: short stacking energy: -177.242 Base-Backbone interact. energy: -0.104 local terms energy: -170.322278 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -836.000581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.000581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.225423 (E_RNA) where: Base-Base interactions energy: -563.458 where: short stacking energy: -255.026 Base-Backbone interact. energy: -1.397 local terms energy: -272.370502 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -78.201 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: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -802.558610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.558610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.643840 (E_RNA) where: Base-Base interactions energy: -563.456 where: short stacking energy: -237.929 Base-Backbone interact. energy: -0.935 local terms energy: -239.252417 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -70.711 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: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -785.077303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.077303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.323336 (E_RNA) where: Base-Base interactions energy: -540.317 where: short stacking energy: -229.089 Base-Backbone interact. energy: -0.040 local terms energy: -244.966657 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -70.439 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -752.917799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.917799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.243610 (E_RNA) where: Base-Base interactions energy: -518.768 where: short stacking energy: -206.969 Base-Backbone interact. energy: 2.399 local terms energy: -237.875041 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -66.284 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: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -718.961513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.961513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.546728 (E_RNA) where: Base-Base interactions energy: -472.734 where: short stacking energy: -224.997 Base-Backbone interact. energy: -0.900 local terms energy: -245.912148 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -66.060 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -643.361980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.361980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.072297 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -191.324 Base-Backbone interact. energy: -0.380 local terms energy: -222.923474 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -55.839 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -58.053 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: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -621.795471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.795471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.814992 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.507 local terms energy: -197.551122 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -50.658 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: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -589.946193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.946193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.552564 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -177.634 Base-Backbone interact. energy: -0.661 local terms energy: -181.137041 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -40.762 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: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -596.509424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.509424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.869959 (E_RNA) where: Base-Base interactions energy: -411.625 where: short stacking energy: -173.977 Base-Backbone interact. energy: -1.653 local terms energy: -183.592376 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -592.054328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.054328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.976920 (E_RNA) where: Base-Base interactions energy: -398.081 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.041 local terms energy: -196.854989 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -824.484957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.484957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.424055 (E_RNA) where: Base-Base interactions energy: -560.641 where: short stacking energy: -242.800 Base-Backbone interact. energy: -0.563 local terms energy: -266.220490 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -59.436 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -78.291 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -784.637352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.637352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.540518 (E_RNA) where: Base-Base interactions energy: -535.880 where: short stacking energy: -236.549 Base-Backbone interact. energy: -0.748 local terms energy: -249.912713 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -57.465 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -70.699 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: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -793.474234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.474234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.930995 (E_RNA) where: Base-Base interactions energy: -534.508 where: short stacking energy: -236.680 Base-Backbone interact. energy: -1.651 local terms energy: -257.772183 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -76.902 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -757.445172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.445172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.453224 (E_RNA) where: Base-Base interactions energy: -521.670 where: short stacking energy: -231.449 Base-Backbone interact. energy: 1.052 local terms energy: -238.835207 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -68.642 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: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -682.805363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.805363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.649994 (E_RNA) where: Base-Base interactions energy: -467.988 where: short stacking energy: -183.782 Base-Backbone interact. energy: 0.117 local terms energy: -216.779148 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -55.329 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: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -651.315782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.315782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.892582 (E_RNA) where: Base-Base interactions energy: -439.458 where: short stacking energy: -189.051 Base-Backbone interact. energy: 0.013 local terms energy: -212.448212 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -55.389 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -617.617175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.617175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.746442 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -182.185 Base-Backbone interact. energy: 1.054 local terms energy: -204.110237 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -52.181 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: 415 Temperature: 1.250000 Total energy: -600.682067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.682067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.073758 (E_RNA) where: Base-Base interactions energy: -428.316 where: short stacking energy: -178.830 Base-Backbone interact. energy: 4.649 local terms energy: -177.406750 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -585.815049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.815049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.639189 (E_RNA) where: Base-Base interactions energy: -376.926 where: short stacking energy: -163.039 Base-Backbone interact. energy: 0.298 local terms energy: -210.012000 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -53.121 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: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -573.367052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.367052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.184438 (E_RNA) where: Base-Base interactions energy: -396.994 where: short stacking energy: -172.274 Base-Backbone interact. energy: 0.442 local terms energy: -177.632430 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -51.250 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: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -830.435310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.435310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.381100 (E_RNA) where: Base-Base interactions energy: -573.250 where: short stacking energy: -235.444 Base-Backbone interact. energy: -0.559 local terms energy: -258.571993 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -74.111 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: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -793.457161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.457161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.006739 (E_RNA) where: Base-Base interactions energy: -528.938 where: short stacking energy: -219.882 Base-Backbone interact. energy: -0.013 local terms energy: -266.055773 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -73.329 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: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -785.447380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.447380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.197505 (E_RNA) where: Base-Base interactions energy: -540.406 where: short stacking energy: -239.240 Base-Backbone interact. energy: -2.952 local terms energy: -243.839815 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -75.330 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: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -727.280804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.280804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.042427 (E_RNA) where: Base-Base interactions energy: -495.294 where: short stacking energy: -207.697 Base-Backbone interact. energy: -0.602 local terms energy: -233.146201 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -73.520 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: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -682.741238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.741238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.364603 (E_RNA) where: Base-Base interactions energy: -463.419 where: short stacking energy: -217.414 Base-Backbone interact. energy: 0.462 local terms energy: -220.408067 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -73.001 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -652.887095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.887095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.299477 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -182.497 Base-Backbone interact. energy: -0.760 local terms energy: -223.753040 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -55.926 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: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -631.815206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.815206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.854033 (E_RNA) where: Base-Base interactions energy: -421.480 where: short stacking energy: -166.552 Base-Backbone interact. energy: -1.723 local terms energy: -210.650711 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -56.565 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: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -596.796316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.796316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.316113 (E_RNA) where: Base-Base interactions energy: -403.901 where: short stacking energy: -178.772 Base-Backbone interact. energy: 1.303 local terms energy: -194.718543 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -596.847176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.847176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.868187 (E_RNA) where: Base-Base interactions energy: -396.423 where: short stacking energy: -167.478 Base-Backbone interact. energy: 0.646 local terms energy: -203.090980 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -41.803 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: 416 Temperature: 1.350000 Total energy: -560.951415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.951415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.631103 (E_RNA) where: Base-Base interactions energy: -367.532 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.790 local terms energy: -193.308676 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -38.253 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: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -817.450179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.450179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.351565 (E_RNA) where: Base-Base interactions energy: -557.324 where: short stacking energy: -235.540 Base-Backbone interact. energy: -1.475 local terms energy: -259.552572 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -71.149 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: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -816.691915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.691915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.308135 (E_RNA) where: Base-Base interactions energy: -565.947 where: short stacking energy: -240.661 Base-Backbone interact. energy: -1.742 local terms energy: -250.618632 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -75.173 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: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -765.984413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.984413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.692847 (E_RNA) where: Base-Base interactions energy: -514.628 where: short stacking energy: -222.432 Base-Backbone interact. energy: -1.522 local terms energy: -250.542682 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -68.562 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -741.084725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.084725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.242329 (E_RNA) where: Base-Base interactions energy: -509.708 where: short stacking energy: -217.507 Base-Backbone interact. energy: -0.525 local terms energy: -232.008558 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -71.942 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: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -706.745140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.745140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.366226 (E_RNA) where: Base-Base interactions energy: -472.738 where: short stacking energy: -210.562 Base-Backbone interact. energy: -0.375 local terms energy: -234.252870 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -59.689 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: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -639.258651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.258651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.849100 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -191.140 Base-Backbone interact. energy: 0.906 local terms energy: -212.736772 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -53.674 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: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -632.353748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.353748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.902963 (E_RNA) where: Base-Base interactions energy: -437.605 where: short stacking energy: -185.013 Base-Backbone interact. energy: -0.251 local terms energy: -196.046668 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -50.810 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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -600.478544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.478544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.435777 (E_RNA) where: Base-Base interactions energy: -403.626 where: short stacking energy: -184.947 Base-Backbone interact. energy: -1.090 local terms energy: -196.719173 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -52.031 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: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -586.217743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.217743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.109915 (E_RNA) where: Base-Base interactions energy: -401.516 where: short stacking energy: -179.472 Base-Backbone interact. energy: -0.850 local terms energy: -185.743986 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -49.552 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: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -556.865580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.865580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.290367 (E_RNA) where: Base-Base interactions energy: -364.228 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.779 local terms energy: -194.283719 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -46.431 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -816.267600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.267600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.380279 (E_RNA) where: Base-Base interactions energy: -549.599 where: short stacking energy: -231.763 Base-Backbone interact. energy: -1.382 local terms energy: -267.399188 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -78.181 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -823.554391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.554391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.016580 (E_RNA) where: Base-Base interactions energy: -557.520 where: short stacking energy: -229.301 Base-Backbone interact. energy: -1.404 local terms energy: -266.092406 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -73.533 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -767.822541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.822541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.211877 (E_RNA) where: Base-Base interactions energy: -527.923 where: short stacking energy: -221.206 Base-Backbone interact. energy: 0.013 local terms energy: -241.301608 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -65.761 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -738.495741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.495741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.943498 (E_RNA) where: Base-Base interactions energy: -506.481 where: short stacking energy: -196.875 Base-Backbone interact. energy: -1.287 local terms energy: -232.175397 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -678.630440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.630440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.243185 (E_RNA) where: Base-Base interactions energy: -451.813 where: short stacking energy: -184.025 Base-Backbone interact. energy: 0.564 local terms energy: -228.993987 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -52.358 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: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -641.531338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.531338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.900507 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -199.953 Base-Backbone interact. energy: -0.009 local terms energy: -204.687846 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -60.919 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -628.980448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.980448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.299746 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -174.217 Base-Backbone interact. energy: -1.176 local terms energy: -223.768018 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -55.532 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: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -616.640623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.640623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.536847 (E_RNA) where: Base-Base interactions energy: -414.237 where: short stacking energy: -188.812 Base-Backbone interact. energy: -0.114 local terms energy: -203.186253 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -575.376076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.376076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.419404 (E_RNA) where: Base-Base interactions energy: -385.606 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.421 local terms energy: -190.391891 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -590.857806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.828680 (E_RNA) where: Base-Base interactions energy: -398.542 where: short stacking energy: -151.371 Base-Backbone interact. energy: -0.628 local terms energy: -192.658456 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -48.529 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: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -836.082313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.082313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.187844 (E_RNA) where: Base-Base interactions energy: -563.552 where: short stacking energy: -245.104 Base-Backbone interact. energy: -1.069 local terms energy: -272.566531 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -75.940 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: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -813.453728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.453728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.213100 (E_RNA) where: Base-Base interactions energy: -553.107 where: short stacking energy: -242.780 Base-Backbone interact. energy: -0.553 local terms energy: -261.552411 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -82.723 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -789.057608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.057608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.491172 (E_RNA) where: Base-Base interactions energy: -530.561 where: short stacking energy: -223.418 Base-Backbone interact. energy: 0.217 local terms energy: -259.147388 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -77.227 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -743.847766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.847766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.622097 (E_RNA) where: Base-Base interactions energy: -516.084 where: short stacking energy: -220.628 Base-Backbone interact. energy: -0.520 local terms energy: -228.017866 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -65.120 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: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -674.960252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.960252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.241712 (E_RNA) where: Base-Base interactions energy: -455.803 where: short stacking energy: -199.267 Base-Backbone interact. energy: -0.916 local terms energy: -218.523260 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -61.094 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: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -653.387721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.387721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.136144 (E_RNA) where: Base-Base interactions energy: -443.763 where: short stacking energy: -199.993 Base-Backbone interact. energy: -0.280 local terms energy: -211.092611 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -56.681 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: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -623.439004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.439004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.937012 (E_RNA) where: Base-Base interactions energy: -403.880 where: short stacking energy: -173.471 Base-Backbone interact. energy: -0.397 local terms energy: -220.660364 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -55.957 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: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -614.986847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.986847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.222789 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -186.395 Base-Backbone interact. energy: -0.308 local terms energy: -203.834374 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -54.457 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: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -601.466235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.466235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.432260 (E_RNA) where: Base-Base interactions energy: -399.107 where: short stacking energy: -173.172 Base-Backbone interact. energy: -1.808 local terms energy: -202.517416 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -560.755229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.755229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.243135 (E_RNA) where: Base-Base interactions energy: -386.385 where: short stacking energy: -157.707 Base-Backbone interact. energy: -1.914 local terms energy: -173.943974 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -39.408 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: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -830.126792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.126792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.164538 (E_RNA) where: Base-Base interactions energy: -564.035 where: short stacking energy: -237.003 Base-Backbone interact. energy: -0.032 local terms energy: -267.097596 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -80.656 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -797.372838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.372838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.929573 (E_RNA) where: Base-Base interactions energy: -547.461 where: short stacking energy: -224.419 Base-Backbone interact. energy: -0.064 local terms energy: -250.404715 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -74.853 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -764.112760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.112760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.353372 (E_RNA) where: Base-Base interactions energy: -530.183 where: short stacking energy: -213.542 Base-Backbone interact. energy: 0.690 local terms energy: -234.860944 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -68.247 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -781.367087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.367087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.761140 (E_RNA) where: Base-Base interactions energy: -531.834 where: short stacking energy: -219.166 Base-Backbone interact. energy: -0.384 local terms energy: -251.543179 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -78.892 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -670.531451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.531451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.362975 (E_RNA) where: Base-Base interactions energy: -439.317 where: short stacking energy: -188.609 Base-Backbone interact. energy: -0.050 local terms energy: -232.996643 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -60.392 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: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -641.127266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.127266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.984502 (E_RNA) where: Base-Base interactions energy: -422.974 where: short stacking energy: -178.867 Base-Backbone interact. energy: -0.615 local terms energy: -218.396179 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -54.218 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: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -630.554582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.554582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.528291 (E_RNA) where: Base-Base interactions energy: -415.756 where: short stacking energy: -186.049 Base-Backbone interact. energy: -0.784 local terms energy: -214.988300 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -619.033269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.033269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.148976 (E_RNA) where: Base-Base interactions energy: -406.521 where: short stacking energy: -179.766 Base-Backbone interact. energy: 0.316 local terms energy: -213.943779 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -598.151339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.151339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.663835 (E_RNA) where: Base-Base interactions energy: -416.630 where: short stacking energy: -181.273 Base-Backbone interact. energy: 1.279 local terms energy: -183.312515 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -575.844108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.844108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.830752 (E_RNA) where: Base-Base interactions energy: -388.246 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.553 local terms energy: -188.032695 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -40.905 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: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -835.078923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.078923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.951461 (E_RNA) where: Base-Base interactions energy: -571.121 where: short stacking energy: -244.370 Base-Backbone interact. energy: -2.255 local terms energy: -262.575710 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -80.325 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -801.701182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.701182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.506585 (E_RNA) where: Base-Base interactions energy: -539.750 where: short stacking energy: -241.196 Base-Backbone interact. energy: -1.249 local terms energy: -261.507914 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -77.798 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: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -774.910666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.910666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.900422 (E_RNA) where: Base-Base interactions energy: -525.127 where: short stacking energy: -238.343 Base-Backbone interact. energy: -0.086 local terms energy: -250.687432 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -70.597 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -770.037809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.037809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.905934 (E_RNA) where: Base-Base interactions energy: -530.079 where: short stacking energy: -229.528 Base-Backbone interact. energy: -0.741 local terms energy: -240.086027 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -72.020 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: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -670.338256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.338256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.198886 (E_RNA) where: Base-Base interactions energy: -449.327 where: short stacking energy: -186.897 Base-Backbone interact. energy: -0.705 local terms energy: -221.167519 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -657.492645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.492645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.290870 (E_RNA) where: Base-Base interactions energy: -452.843 where: short stacking energy: -187.016 Base-Backbone interact. energy: -2.435 local terms energy: -204.013044 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -49.711 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -637.977080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.977080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.164008 (E_RNA) where: Base-Base interactions energy: -442.374 where: short stacking energy: -184.808 Base-Backbone interact. energy: -0.702 local terms energy: -197.087843 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -53.683 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -606.660382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.660382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.632024 (E_RNA) where: Base-Base interactions energy: -401.817 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.679 local terms energy: -207.135553 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -588.241984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.241984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.010931 (E_RNA) where: Base-Base interactions energy: -389.059 where: short stacking energy: -168.457 Base-Backbone interact. energy: -1.484 local terms energy: -199.468205 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -48.385 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: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -575.811226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.811226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.194633 (E_RNA) where: Base-Base interactions energy: -370.700 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.497 local terms energy: -205.997282 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -47.844 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: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -843.908520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.908520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.499983 (E_RNA) where: Base-Base interactions energy: -581.378 where: short stacking energy: -247.288 Base-Backbone interact. energy: -1.785 local terms energy: -261.336646 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -77.366 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -796.719755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.719755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.912320 (E_RNA) where: Base-Base interactions energy: -538.307 where: short stacking energy: -235.161 Base-Backbone interact. energy: -1.620 local terms energy: -257.985720 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -73.760 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -786.566201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.566201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.908136 (E_RNA) where: Base-Base interactions energy: -543.116 where: short stacking energy: -219.855 Base-Backbone interact. energy: -0.340 local terms energy: -244.452551 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -70.078 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: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -758.487197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.487197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.778266 (E_RNA) where: Base-Base interactions energy: -522.715 where: short stacking energy: -223.304 Base-Backbone interact. energy: -1.040 local terms energy: -236.023114 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -72.189 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: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -703.293597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.293597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.834236 (E_RNA) where: Base-Base interactions energy: -475.274 where: short stacking energy: -217.327 Base-Backbone interact. energy: -0.783 local terms energy: -227.777431 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -67.864 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -648.383822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.383822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.957371 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -197.867 Base-Backbone interact. energy: -0.413 local terms energy: -211.912996 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -52.674 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: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -644.387173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.387173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.553450 (E_RNA) where: Base-Base interactions energy: -419.911 where: short stacking energy: -176.974 Base-Backbone interact. energy: -0.922 local terms energy: -224.720489 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -57.936 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: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -612.992124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.992124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.699100 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -185.492 Base-Backbone interact. energy: 0.219 local terms energy: -198.959610 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -54.041 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: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -593.336061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.336061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.214638 (E_RNA) where: Base-Base interactions energy: -398.032 where: short stacking energy: -173.311 Base-Backbone interact. energy: -1.153 local terms energy: -196.029285 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -53.690 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: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -575.559994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.559994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.589386 (E_RNA) where: Base-Base interactions energy: -384.248 where: short stacking energy: -173.412 Base-Backbone interact. energy: 0.047 local terms energy: -192.388097 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -53.176 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: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -841.661653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.661653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.105333 (E_RNA) where: Base-Base interactions energy: -579.296 where: short stacking energy: -243.724 Base-Backbone interact. energy: -0.153 local terms energy: -264.655756 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -82.155 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: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -793.167809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.167809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.562748 (E_RNA) where: Base-Base interactions energy: -545.506 where: short stacking energy: -233.193 Base-Backbone interact. energy: 0.587 local terms energy: -249.643736 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -72.494 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: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -784.778652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.778652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.577596 (E_RNA) where: Base-Base interactions energy: -548.525 where: short stacking energy: -238.756 Base-Backbone interact. energy: -1.220 local terms energy: -236.832653 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -74.529 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: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -765.516768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.516768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.820087 (E_RNA) where: Base-Base interactions energy: -531.393 where: short stacking energy: -235.543 Base-Backbone interact. energy: -0.594 local terms energy: -235.833314 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -73.591 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: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -692.130594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.130594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.750499 (E_RNA) where: Base-Base interactions energy: -469.138 where: short stacking energy: -205.775 Base-Backbone interact. energy: -0.629 local terms energy: -223.984327 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -62.246 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: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -652.811076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.811076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.392335 (E_RNA) where: Base-Base interactions energy: -455.293 where: short stacking energy: -196.081 Base-Backbone interact. energy: -1.128 local terms energy: -196.971705 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -56.888 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: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -626.831321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.831321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.956300 (E_RNA) where: Base-Base interactions energy: -424.166 where: short stacking energy: -179.129 Base-Backbone interact. energy: -0.333 local terms energy: -203.458085 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -594.332450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.332450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.461704 (E_RNA) where: Base-Base interactions energy: -394.350 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.086 local terms energy: -202.025383 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -45.265 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: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -596.165510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.165510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.074928 (E_RNA) where: Base-Base interactions energy: -413.769 where: short stacking energy: -185.471 Base-Backbone interact. energy: -0.328 local terms energy: -182.977616 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -55.066 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -597.338168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.338168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.054230 (E_RNA) where: Base-Base interactions energy: -404.048 where: short stacking energy: -165.715 Base-Backbone interact. energy: -1.220 local terms energy: -192.786351 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.159 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: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -822.646760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.646760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.556028 (E_RNA) where: Base-Base interactions energy: -556.379 where: short stacking energy: -234.115 Base-Backbone interact. energy: 0.004 local terms energy: -267.181105 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -78.673 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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -811.164423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.164423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.219893 (E_RNA) where: Base-Base interactions energy: -555.792 where: short stacking energy: -229.624 Base-Backbone interact. energy: -1.503 local terms energy: -257.925227 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -69.048 Dist. restrs. and SS energy: 4.055 (S_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: 424 Temperature: 1.000000 Total energy: -787.410927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.410927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.008830 (E_RNA) where: Base-Base interactions energy: -535.980 where: short stacking energy: -240.562 Base-Backbone interact. energy: -0.215 local terms energy: -252.813454 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -71.968 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: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -758.411234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.411234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.765479 (E_RNA) where: Base-Base interactions energy: -523.388 where: short stacking energy: -211.363 Base-Backbone interact. energy: -1.035 local terms energy: -235.342233 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -67.191 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: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -686.139301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.139301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.987327 (E_RNA) where: Base-Base interactions energy: -480.936 where: short stacking energy: -199.988 Base-Backbone interact. energy: -0.304 local terms energy: -205.747240 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -56.730 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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -660.865016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.865016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.845510 (E_RNA) where: Base-Base interactions energy: -438.033 where: short stacking energy: -189.503 Base-Backbone interact. energy: -1.888 local terms energy: -221.924068 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -59.508 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: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -619.724369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.724369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.094205 (E_RNA) where: Base-Base interactions energy: -409.817 where: short stacking energy: -181.229 Base-Backbone interact. energy: -1.075 local terms energy: -209.202890 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -51.167 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: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -618.714678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.714678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.329658 (E_RNA) where: Base-Base interactions energy: -425.283 where: short stacking energy: -175.713 Base-Backbone interact. energy: -0.606 local terms energy: -195.441282 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -44.307 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: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -584.734587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.734587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.482627 (E_RNA) where: Base-Base interactions energy: -400.408 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.762 local terms energy: -185.312714 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -52.741 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: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -582.307255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.231979 (E_RNA) where: Base-Base interactions energy: -409.252 where: short stacking energy: -174.368 Base-Backbone interact. energy: -1.066 local terms energy: -173.914179 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -37.933 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: 425 Temperature: 0.900000 Total energy: -830.162191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.162191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.835340 (E_RNA) where: Base-Base interactions energy: -571.312 where: short stacking energy: -245.516 Base-Backbone interact. energy: -0.424 local terms energy: -260.099183 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -78.256 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: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -807.000592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.000592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.505409 (E_RNA) where: Base-Base interactions energy: -562.313 where: short stacking energy: -230.278 Base-Backbone interact. energy: -0.647 local terms energy: -247.545176 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -76.792 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -763.771526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.771526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.446428 (E_RNA) where: Base-Base interactions energy: -520.988 where: short stacking energy: -222.628 Base-Backbone interact. energy: -0.103 local terms energy: -243.355528 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -69.372 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: 425 Temperature: 1.050000 Total energy: -739.424824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.424824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.233841 (E_RNA) where: Base-Base interactions energy: -510.969 where: short stacking energy: -219.878 Base-Backbone interact. energy: -0.052 local terms energy: -229.212963 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -64.025 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -705.871357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.871357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.539194 (E_RNA) where: Base-Base interactions energy: -465.157 where: short stacking energy: -208.881 Base-Backbone interact. energy: -0.081 local terms energy: -241.301033 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -63.288 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -664.793240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.793240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.145675 (E_RNA) where: Base-Base interactions energy: -450.085 where: short stacking energy: -199.833 Base-Backbone interact. energy: -0.311 local terms energy: -214.749743 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -64.490 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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -637.776220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.776220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.097551 (E_RNA) where: Base-Base interactions energy: -417.061 where: short stacking energy: -191.238 Base-Backbone interact. energy: 0.592 local terms energy: -221.628880 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -58.447 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -624.462135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.462135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.397787 (E_RNA) where: Base-Base interactions energy: -407.563 where: short stacking energy: -183.733 Base-Backbone interact. energy: -0.980 local terms energy: -216.854886 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -60.032 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: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -580.352719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.352719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.230616 (E_RNA) where: Base-Base interactions energy: -390.011 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.817 local terms energy: -190.402852 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -42.896 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: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -560.136888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.136888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.297285 (E_RNA) where: Base-Base interactions energy: -380.135 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.375 local terms energy: -180.786670 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -825.156767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.156767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.535698 (E_RNA) where: Base-Base interactions energy: -566.651 where: short stacking energy: -242.293 Base-Backbone interact. energy: -1.427 local terms energy: -257.457744 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -76.607 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: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -797.864546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.864546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.382681 (E_RNA) where: Base-Base interactions energy: -566.159 where: short stacking energy: -241.709 Base-Backbone interact. energy: -0.556 local terms energy: -233.667434 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -72.501 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: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -753.602892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.602892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.025715 (E_RNA) where: Base-Base interactions energy: -512.640 where: short stacking energy: -211.350 Base-Backbone interact. energy: -0.085 local terms energy: -241.300666 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -71.424 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: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -759.965373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.965373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.006307 (E_RNA) where: Base-Base interactions energy: -519.679 where: short stacking energy: -221.442 Base-Backbone interact. energy: -2.092 local terms energy: -239.235996 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -69.885 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -667.875133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.875133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.695890 (E_RNA) where: Base-Base interactions energy: -451.347 where: short stacking energy: -207.074 Base-Backbone interact. energy: -0.468 local terms energy: -216.881064 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -59.636 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: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -654.658367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.658367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.684352 (E_RNA) where: Base-Base interactions energy: -450.667 where: short stacking energy: -195.505 Base-Backbone interact. energy: 0.384 local terms energy: -205.401140 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -58.189 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: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -631.918437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.918437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.978176 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -184.239 Base-Backbone interact. energy: -0.973 local terms energy: -204.804913 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -57.805 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: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -608.100218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.100218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.461574 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -178.406 Base-Backbone interact. energy: -1.005 local terms energy: -201.751234 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -595.494513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.494513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.244359 (E_RNA) where: Base-Base interactions energy: -386.071 where: short stacking energy: -151.421 Base-Backbone interact. energy: -0.862 local terms energy: -209.311682 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -48.422 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: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -572.158574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.158574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.916754 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -175.905 Base-Backbone interact. energy: -0.279 local terms energy: -174.166058 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -39.060 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: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -823.727799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.727799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.251389 (E_RNA) where: Base-Base interactions energy: -561.421 where: short stacking energy: -227.316 Base-Backbone interact. energy: -1.416 local terms energy: -261.414668 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -72.179 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: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -783.282696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.282696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.345996 (E_RNA) where: Base-Base interactions energy: -530.147 where: short stacking energy: -217.211 Base-Backbone interact. energy: -1.134 local terms energy: -253.065607 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -73.323 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: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -780.345484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.345484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.652340 (E_RNA) where: Base-Base interactions energy: -535.044 where: short stacking energy: -234.460 Base-Backbone interact. energy: -1.386 local terms energy: -244.221518 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -73.262 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -761.213082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.213082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.244385 (E_RNA) where: Base-Base interactions energy: -520.792 where: short stacking energy: -225.935 Base-Backbone interact. energy: -0.989 local terms energy: -241.464295 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -74.067 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: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -674.014447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.014447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.972528 (E_RNA) where: Base-Base interactions energy: -452.465 where: short stacking energy: -198.151 Base-Backbone interact. energy: -0.180 local terms energy: -222.328121 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -61.717 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -652.695443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.695443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.379651 (E_RNA) where: Base-Base interactions energy: -435.311 where: short stacking energy: -177.825 Base-Backbone interact. energy: -0.446 local terms energy: -217.623008 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -633.868698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.868698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.793029 (E_RNA) where: Base-Base interactions energy: -427.484 where: short stacking energy: -176.356 Base-Backbone interact. energy: -0.206 local terms energy: -207.102949 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -55.054 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: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -615.156673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.156673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.696808 (E_RNA) where: Base-Base interactions energy: -408.258 where: short stacking energy: -180.634 Base-Backbone interact. energy: 0.444 local terms energy: -207.883464 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -55.358 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: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -597.737825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.737825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.288291 (E_RNA) where: Base-Base interactions energy: -411.396 where: short stacking energy: -162.882 Base-Backbone interact. energy: 1.599 local terms energy: -188.491047 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -585.257279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.257279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.920891 (E_RNA) where: Base-Base interactions energy: -388.945 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.170 local terms energy: -196.805892 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -835.108762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.108762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.295559 (E_RNA) where: Base-Base interactions energy: -567.176 where: short stacking energy: -241.089 Base-Backbone interact. energy: -0.766 local terms energy: -268.353736 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -77.799 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: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -803.105858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.105858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.050231 (E_RNA) where: Base-Base interactions energy: -545.615 where: short stacking energy: -227.295 Base-Backbone interact. energy: -1.436 local terms energy: -259.998256 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -74.273 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -786.467660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.467660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.827234 (E_RNA) where: Base-Base interactions energy: -535.148 where: short stacking energy: -224.079 Base-Backbone interact. energy: -0.915 local terms energy: -251.764248 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -77.929 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: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -769.375790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.375790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.912741 (E_RNA) where: Base-Base interactions energy: -509.291 where: short stacking energy: -225.634 Base-Backbone interact. energy: -0.913 local terms energy: -260.708636 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -71.236 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -690.734158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.734158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.198086 (E_RNA) where: Base-Base interactions energy: -461.635 where: short stacking energy: -198.236 Base-Backbone interact. energy: -1.623 local terms energy: -228.940099 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -62.230 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -630.499219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.499219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.059215 (E_RNA) where: Base-Base interactions energy: -415.841 where: short stacking energy: -180.361 Base-Backbone interact. energy: -1.625 local terms energy: -214.593290 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -54.356 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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -638.292504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.292504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.163678 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -182.773 Base-Backbone interact. energy: -0.447 local terms energy: -212.023848 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -58.059 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: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -605.239691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.239691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.523698 (E_RNA) where: Base-Base interactions energy: -414.752 where: short stacking energy: -181.806 Base-Backbone interact. energy: -0.012 local terms energy: -191.759745 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -44.355 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: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -577.632826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.127371 (E_RNA) where: Base-Base interactions energy: -391.521 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.637 local terms energy: -185.969430 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -46.695 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: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -603.152441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.152441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.572531 (E_RNA) where: Base-Base interactions energy: -424.336 where: short stacking energy: -173.625 Base-Backbone interact. energy: 0.641 local terms energy: -180.878066 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -844.325099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.325099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.967017 (E_RNA) where: Base-Base interactions energy: -578.635 where: short stacking energy: -240.560 Base-Backbone interact. energy: -0.532 local terms energy: -266.800447 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -78.982 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -806.814980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.814980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.954265 (E_RNA) where: Base-Base interactions energy: -555.479 where: short stacking energy: -234.892 Base-Backbone interact. energy: -1.027 local terms energy: -251.448262 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -70.547 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: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -773.771652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.771652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.506210 (E_RNA) where: Base-Base interactions energy: -530.975 where: short stacking energy: -226.042 Base-Backbone interact. energy: -1.107 local terms energy: -242.424035 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -73.107 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: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -756.916363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.916363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.361097 (E_RNA) where: Base-Base interactions energy: -514.561 where: short stacking energy: -217.192 Base-Backbone interact. energy: 0.078 local terms energy: -243.877397 where: bonds (distance) C4'-P energy: -56.143 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -68.769 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: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -665.046092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.046092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.155315 (E_RNA) where: Base-Base interactions energy: -453.692 where: short stacking energy: -201.744 Base-Backbone interact. energy: -0.897 local terms energy: -213.566018 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -60.419 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. 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: -650.177823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.177823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.275669 (E_RNA) where: Base-Base interactions energy: -433.853 where: short stacking energy: -196.016 Base-Backbone interact. energy: -0.150 local terms energy: -217.273124 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -60.125 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -630.901614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.901614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.911799 (E_RNA) where: Base-Base interactions energy: -412.846 where: short stacking energy: -170.968 Base-Backbone interact. energy: -1.415 local terms energy: -217.650618 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -52.623 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: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -598.444058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.444058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.594180 (E_RNA) where: Base-Base interactions energy: -393.135 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.708 local terms energy: -205.751219 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -39.651 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: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -569.296328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.296328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786102 (E_RNA) where: Base-Base interactions energy: -385.370 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.488 local terms energy: -185.928453 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -552.764329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.764329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.578195 (E_RNA) where: Base-Base interactions energy: -347.386 where: short stacking energy: -148.496 Base-Backbone interact. energy: 0.861 local terms energy: -208.052739 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -46.533 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: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -840.398088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.398088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.928508 (E_RNA) where: Base-Base interactions energy: -576.477 where: short stacking energy: -255.922 Base-Backbone interact. energy: -1.500 local terms energy: -262.951240 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -82.576 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -811.042232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.042232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.378090 (E_RNA) where: Base-Base interactions energy: -551.355 where: short stacking energy: -247.266 Base-Backbone interact. energy: -0.697 local terms energy: -259.325781 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -77.752 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -778.860440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.860440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.153010 (E_RNA) where: Base-Base interactions energy: -522.213 where: short stacking energy: -214.006 Base-Backbone interact. energy: -0.998 local terms energy: -256.942363 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -75.246 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: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -777.566148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.566148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.490550 (E_RNA) where: Base-Base interactions energy: -536.317 where: short stacking energy: -227.687 Base-Backbone interact. energy: -0.524 local terms energy: -242.649962 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -73.313 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: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -663.756072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.756072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.096359 (E_RNA) where: Base-Base interactions energy: -457.857 where: short stacking energy: -191.455 Base-Backbone interact. energy: 0.297 local terms energy: -208.536437 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -53.905 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -658.919455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.919455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.367587 (E_RNA) where: Base-Base interactions energy: -449.062 where: short stacking energy: -205.799 Base-Backbone interact. energy: -0.857 local terms energy: -209.447809 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -57.819 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: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -637.554385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.554385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.861201 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -193.215 Base-Backbone interact. energy: -0.676 local terms energy: -207.015990 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -52.800 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: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -595.923276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.923276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.299830 (E_RNA) where: Base-Base interactions energy: -399.904 where: short stacking energy: -172.603 Base-Backbone interact. energy: 4.177 local terms energy: -200.573433 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -611.149118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.149118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.754505 (E_RNA) where: Base-Base interactions energy: -392.472 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.397 local terms energy: -218.885499 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -571.314314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.314314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.531137 (E_RNA) where: Base-Base interactions energy: -389.607 where: short stacking energy: -167.840 Base-Backbone interact. energy: 0.134 local terms energy: -183.058164 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -48.780 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: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -838.288281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.288281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.782874 (E_RNA) where: Base-Base interactions energy: -553.615 where: short stacking energy: -237.998 Base-Backbone interact. energy: -0.195 local terms energy: -284.972645 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -79.645 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: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -815.561930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.561930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.396639 (E_RNA) where: Base-Base interactions energy: -560.156 where: short stacking energy: -242.656 Base-Backbone interact. energy: -1.341 local terms energy: -254.899278 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -75.885 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -784.648582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.648582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.914055 (E_RNA) where: Base-Base interactions energy: -533.809 where: short stacking energy: -232.617 Base-Backbone interact. energy: -0.660 local terms energy: -251.444846 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -72.729 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: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -766.324008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.324008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.824332 (E_RNA) where: Base-Base interactions energy: -522.557 where: short stacking energy: -220.376 Base-Backbone interact. energy: -0.479 local terms energy: -243.788402 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -69.230 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: 431 Temperature: 1.100000 Total energy: -674.728070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.728070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.818590 (E_RNA) where: Base-Base interactions energy: -452.297 where: short stacking energy: -185.031 Base-Backbone interact. energy: -1.678 local terms energy: -221.843291 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -55.951 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: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -650.351477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.351477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.866684 (E_RNA) where: Base-Base interactions energy: -440.247 where: short stacking energy: -196.659 Base-Backbone interact. energy: -1.661 local terms energy: -208.958175 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -59.809 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -626.947589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.947589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.640575 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -176.488 Base-Backbone interact. energy: -0.430 local terms energy: -216.404154 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -608.212412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.212412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.963900 (E_RNA) where: Base-Base interactions energy: -409.722 where: short stacking energy: -168.982 Base-Backbone interact. energy: 1.796 local terms energy: -203.038025 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -48.172 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: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -593.176887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.176887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.597670 (E_RNA) where: Base-Base interactions energy: -388.447 where: short stacking energy: -180.204 Base-Backbone interact. energy: 0.157 local terms energy: -206.307317 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -50.558 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: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -581.212819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.212819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.696324 (E_RNA) where: Base-Base interactions energy: -381.289 where: short stacking energy: -161.343 Base-Backbone interact. energy: 1.245 local terms energy: -201.652148 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -821.210596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.210596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.753399 (E_RNA) where: Base-Base interactions energy: -548.727 where: short stacking energy: -238.498 Base-Backbone interact. energy: 0.633 local terms energy: -273.659538 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -78.456 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: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -815.078053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.078053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.128706 (E_RNA) where: Base-Base interactions energy: -556.431 where: short stacking energy: -232.044 Base-Backbone interact. energy: -0.584 local terms energy: -259.113256 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -79.281 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -775.964901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.964901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.277578 (E_RNA) where: Base-Base interactions energy: -516.573 where: short stacking energy: -213.647 Base-Backbone interact. energy: -0.894 local terms energy: -258.810524 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -72.195 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -760.922451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.922451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.521202 (E_RNA) where: Base-Base interactions energy: -539.661 where: short stacking energy: -232.770 Base-Backbone interact. energy: -0.883 local terms energy: -220.977948 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -68.507 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: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -666.894426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.894426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.465625 (E_RNA) where: Base-Base interactions energy: -439.731 where: short stacking energy: -214.115 Base-Backbone interact. energy: -0.688 local terms energy: -227.046383 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -66.499 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -652.295110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.295110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.139667 (E_RNA) where: Base-Base interactions energy: -431.437 where: short stacking energy: -184.370 Base-Backbone interact. energy: -0.419 local terms energy: -221.283456 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -57.978 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: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -625.534548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.534548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.537576 (E_RNA) where: Base-Base interactions energy: -414.422 where: short stacking energy: -179.918 Base-Backbone interact. energy: -1.129 local terms energy: -210.987424 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -53.407 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: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -602.682122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.682122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.858310 (E_RNA) where: Base-Base interactions energy: -404.120 where: short stacking energy: -170.907 Base-Backbone interact. energy: 1.059 local terms energy: -200.797023 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -55.620 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -583.460276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.460276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.313396 (E_RNA) where: Base-Base interactions energy: -368.232 where: short stacking energy: -169.768 Base-Backbone interact. energy: -1.969 local terms energy: -215.111658 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -47.955 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: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -583.767517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.767517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.356506 (E_RNA) where: Base-Base interactions energy: -390.092 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.486 local terms energy: -193.778009 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -52.470 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: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -831.497042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.497042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.435489 (E_RNA) where: Base-Base interactions energy: -573.416 where: short stacking energy: -246.409 Base-Backbone interact. energy: 3.303 local terms energy: -262.323010 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -80.111 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: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -826.461309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.461309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.922291 (E_RNA) where: Base-Base interactions energy: -562.783 where: short stacking energy: -246.410 Base-Backbone interact. energy: -0.014 local terms energy: -264.126238 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -77.975 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -762.745723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.745723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.537383 (E_RNA) where: Base-Base interactions energy: -522.648 where: short stacking energy: -219.903 Base-Backbone interact. energy: -0.146 local terms energy: -241.743232 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -755.479015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.479015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.673364 (E_RNA) where: Base-Base interactions energy: -526.732 where: short stacking energy: -231.906 Base-Backbone interact. energy: -0.251 local terms energy: -228.690005 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -69.718 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: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -652.374840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.374840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.435849 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -188.426 Base-Backbone interact. energy: -0.694 local terms energy: -222.747262 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -61.679 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: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -668.597234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.597234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.095507 (E_RNA) where: Base-Base interactions energy: -440.259 where: short stacking energy: -201.412 Base-Backbone interact. energy: -0.932 local terms energy: -227.904087 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -68.957 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -635.517062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.517062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.818595 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -174.847 Base-Backbone interact. energy: 0.517 local terms energy: -207.375900 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -64.479 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: 433 Temperature: 1.250000 Total energy: -609.146818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.146818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.532955 (E_RNA) where: Base-Base interactions energy: -412.799 where: short stacking energy: -169.421 Base-Backbone interact. energy: 0.488 local terms energy: -199.221631 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -607.430315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.430315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.639945 (E_RNA) where: Base-Base interactions energy: -422.417 where: short stacking energy: -185.562 Base-Backbone interact. energy: 0.392 local terms energy: -186.615588 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -49.759 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: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -577.104773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.104773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.603767 (E_RNA) where: Base-Base interactions energy: -396.267 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.945 local terms energy: -180.392000 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -50.462 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: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -823.744903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.744903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.922648 (E_RNA) where: Base-Base interactions energy: -563.177 where: short stacking energy: -243.787 Base-Backbone interact. energy: -3.448 local terms energy: -257.296875 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -77.845 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -816.548071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.548071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.549962 (E_RNA) where: Base-Base interactions energy: -553.093 where: short stacking energy: -241.940 Base-Backbone interact. energy: -2.160 local terms energy: -262.297516 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -79.618 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: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -771.335070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.335070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.784377 (E_RNA) where: Base-Base interactions energy: -525.553 where: short stacking energy: -231.193 Base-Backbone interact. energy: -1.582 local terms energy: -244.649050 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -70.330 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -760.256862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.256862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.599191 (E_RNA) where: Base-Base interactions energy: -518.650 where: short stacking energy: -223.495 Base-Backbone interact. energy: -0.646 local terms energy: -242.303385 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -73.794 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -669.495997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.495997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.038075 (E_RNA) where: Base-Base interactions energy: -447.937 where: short stacking energy: -187.067 Base-Backbone interact. energy: -2.012 local terms energy: -221.088827 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -54.965 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: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -679.289960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.289960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.058774 (E_RNA) where: Base-Base interactions energy: -449.989 where: short stacking energy: -207.263 Base-Backbone interact. energy: -0.406 local terms energy: -230.663551 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -64.491 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -606.015512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.015512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.683791 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -176.890 Base-Backbone interact. energy: -1.167 local terms energy: -205.387049 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -56.264 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: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -643.176734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.176734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.768746 (E_RNA) where: Base-Base interactions energy: -438.888 where: short stacking energy: -179.868 Base-Backbone interact. energy: -0.251 local terms energy: -204.629888 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -53.291 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -599.667612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.667612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.781896 (E_RNA) where: Base-Base interactions energy: -400.153 where: short stacking energy: -174.435 Base-Backbone interact. energy: -0.141 local terms energy: -200.488035 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -587.726854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.726854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.649402 (E_RNA) where: Base-Base interactions energy: -385.454 where: short stacking energy: -165.915 Base-Backbone interact. energy: 0.261 local terms energy: -203.456241 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -833.872087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.872087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.950694 (E_RNA) where: Base-Base interactions energy: -565.082 where: short stacking energy: -243.126 Base-Backbone interact. energy: -0.665 local terms energy: -269.204169 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -77.306 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: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -822.051780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.051780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.284078 (E_RNA) where: Base-Base interactions energy: -578.776 where: short stacking energy: -256.074 Base-Backbone interact. energy: -0.739 local terms energy: -243.769052 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -78.852 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -778.382442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.382442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.735103 (E_RNA) where: Base-Base interactions energy: -534.278 where: short stacking energy: -242.010 Base-Backbone interact. energy: -1.534 local terms energy: -243.923003 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -72.859 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: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -765.422995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.422995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.602873 (E_RNA) where: Base-Base interactions energy: -520.491 where: short stacking energy: -221.539 Base-Backbone interact. energy: -1.303 local terms energy: -244.808341 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -71.946 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: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -718.003482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.003482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.366933 (E_RNA) where: Base-Base interactions energy: -487.997 where: short stacking energy: -208.495 Base-Backbone interact. energy: -1.903 local terms energy: -229.465967 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -60.318 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: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -630.124664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.124664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.181398 (E_RNA) where: Base-Base interactions energy: -421.347 where: short stacking energy: -173.715 Base-Backbone interact. energy: -1.472 local terms energy: -209.361656 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -636.260931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.260931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.090401 (E_RNA) where: Base-Base interactions energy: -417.603 where: short stacking energy: -189.211 Base-Backbone interact. energy: -1.880 local terms energy: -217.607391 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -60.022 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: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -601.897655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.897655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.694015 (E_RNA) where: Base-Base interactions energy: -402.678 where: short stacking energy: -178.265 Base-Backbone interact. energy: 4.115 local terms energy: -204.131177 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -49.528 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: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -592.458815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.458815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.440296 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -167.487 Base-Backbone interact. energy: -5.028 local terms energy: -181.320661 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -580.950739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.950739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.889500 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.516 local terms energy: -173.615571 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -48.808 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: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -829.496483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.496483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.273056 (E_RNA) where: Base-Base interactions energy: -571.747 where: short stacking energy: -233.811 Base-Backbone interact. energy: -0.947 local terms energy: -257.579036 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -57.975 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -76.286 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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -813.825302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.825302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.478310 (E_RNA) where: Base-Base interactions energy: -562.469 where: short stacking energy: -246.670 Base-Backbone interact. energy: -0.585 local terms energy: -251.423622 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -71.784 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -778.989137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.989137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.751148 (E_RNA) where: Base-Base interactions energy: -541.459 where: short stacking energy: -226.571 Base-Backbone interact. energy: -0.460 local terms energy: -237.832552 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -72.184 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: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -760.827601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.827601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.412661 (E_RNA) where: Base-Base interactions energy: -518.234 where: short stacking energy: -222.907 Base-Backbone interact. energy: -0.344 local terms energy: -242.834566 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -69.473 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -728.546254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.546254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.852096 (E_RNA) where: Base-Base interactions energy: -497.851 where: short stacking energy: -211.291 Base-Backbone interact. energy: -1.000 local terms energy: -230.001397 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -66.233 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: 436 Temperature: 1.150000 Total energy: -639.784281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.784281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.116763 (E_RNA) where: Base-Base interactions energy: -419.689 where: short stacking energy: -193.515 Base-Backbone interact. energy: -0.575 local terms energy: -219.852799 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -61.197 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: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -664.106248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.106248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.837125 (E_RNA) where: Base-Base interactions energy: -442.933 where: short stacking energy: -198.903 Base-Backbone interact. energy: -1.132 local terms energy: -220.772253 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -60.375 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -620.132437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.132437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.136923 (E_RNA) where: Base-Base interactions energy: -410.235 where: short stacking energy: -179.615 Base-Backbone interact. energy: -0.172 local terms energy: -210.730680 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -57.441 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: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -610.344822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.344822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.296700 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.149 local terms energy: -210.249169 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.780 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: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -570.514895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.514895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.260791 (E_RNA) where: Base-Base interactions energy: -374.446 where: short stacking energy: -168.987 Base-Backbone interact. energy: -1.280 local terms energy: -195.534363 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -50.054 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: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -831.837473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.837473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.722510 (E_RNA) where: Base-Base interactions energy: -582.402 where: short stacking energy: -251.975 Base-Backbone interact. energy: -0.255 local terms energy: -251.064954 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -75.376 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: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -806.910210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.910210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.763741 (E_RNA) where: Base-Base interactions energy: -546.757 where: short stacking energy: -225.380 Base-Backbone interact. energy: 2.464 local terms energy: -263.471533 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -60.400 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -73.914 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: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -780.938121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.938121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.240283 (E_RNA) where: Base-Base interactions energy: -521.822 where: short stacking energy: -222.262 Base-Backbone interact. energy: -2.477 local terms energy: -256.940978 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -64.719 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -759.836985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.836985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.905224 (E_RNA) where: Base-Base interactions energy: -528.825 where: short stacking energy: -208.727 Base-Backbone interact. energy: -2.004 local terms energy: -230.076667 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -66.965 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: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -758.607504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.607504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.849214 (E_RNA) where: Base-Base interactions energy: -526.145 where: short stacking energy: -211.235 Base-Backbone interact. energy: -0.141 local terms energy: -233.562490 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -65.835 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: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -657.549457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.549457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.499770 (E_RNA) where: Base-Base interactions energy: -451.653 where: short stacking energy: -187.502 Base-Backbone interact. energy: 0.112 local terms energy: -206.958519 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -58.340 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: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -624.684741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.684741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.967520 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -171.594 Base-Backbone interact. energy: 0.454 local terms energy: -199.232714 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -50.475 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: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -613.899345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.899345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.954726 (E_RNA) where: Base-Base interactions energy: -417.137 where: short stacking energy: -186.616 Base-Backbone interact. energy: -0.814 local terms energy: -198.003311 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -54.122 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: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -595.768002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.768002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.673197 (E_RNA) where: Base-Base interactions energy: -388.381 where: short stacking energy: -174.552 Base-Backbone interact. energy: -0.794 local terms energy: -207.498428 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -582.601001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.601001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.072175 (E_RNA) where: Base-Base interactions energy: -397.040 where: short stacking energy: -155.838 Base-Backbone interact. energy: -1.425 local terms energy: -187.606662 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 3.471 (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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -832.235021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.235021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.246275 (E_RNA) where: Base-Base interactions energy: -559.424 where: short stacking energy: -238.431 Base-Backbone interact. energy: -0.969 local terms energy: -272.853805 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -77.054 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: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -823.129283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.129283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.662971 (E_RNA) where: Base-Base interactions energy: -568.161 where: short stacking energy: -241.451 Base-Backbone interact. energy: -1.355 local terms energy: -255.146749 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -73.479 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: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -773.243983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.243983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.351140 (E_RNA) where: Base-Base interactions energy: -526.926 where: short stacking energy: -222.069 Base-Backbone interact. energy: -0.642 local terms energy: -246.783211 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -72.671 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: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -754.352434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.352434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.487919 (E_RNA) where: Base-Base interactions energy: -505.648 where: short stacking energy: -223.078 Base-Backbone interact. energy: -0.922 local terms energy: -248.917983 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -69.365 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: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -751.373570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.373570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.896867 (E_RNA) where: Base-Base interactions energy: -521.069 where: short stacking energy: -215.871 Base-Backbone interact. energy: -0.017 local terms energy: -230.810597 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -73.447 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: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -658.496054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.496054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.996059 (E_RNA) where: Base-Base interactions energy: -440.102 where: short stacking energy: -193.061 Base-Backbone interact. energy: -2.100 local terms energy: -218.794812 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -57.686 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: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -630.655709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.655709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.809233 (E_RNA) where: Base-Base interactions energy: -418.175 where: short stacking energy: -186.159 Base-Backbone interact. energy: -0.560 local terms energy: -213.073689 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -57.083 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: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -605.305389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.305389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.034358 (E_RNA) where: Base-Base interactions energy: -398.745 where: short stacking energy: -179.807 Base-Backbone interact. energy: -0.649 local terms energy: -206.640333 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -48.104 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -600.609508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.763781 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -171.587 Base-Backbone interact. energy: 0.806 local terms energy: -194.413974 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -53.316 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: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -590.013808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.013808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.937499 (E_RNA) where: Base-Base interactions energy: -394.014 where: short stacking energy: -176.125 Base-Backbone interact. energy: 3.560 local terms energy: -200.483918 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -59.377 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -827.455137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.455137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.656670 (E_RNA) where: Base-Base interactions energy: -571.406 where: short stacking energy: -244.940 Base-Backbone interact. energy: 0.197 local terms energy: -256.448044 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -75.046 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -799.403742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.403742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.623147 (E_RNA) where: Base-Base interactions energy: -539.491 where: short stacking energy: -230.623 Base-Backbone interact. energy: -0.702 local terms energy: -259.430678 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -76.412 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: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -798.258290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.258290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.687873 (E_RNA) where: Base-Base interactions energy: -542.334 where: short stacking energy: -212.631 Base-Backbone interact. energy: -0.893 local terms energy: -255.460369 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -77.275 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -761.754671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.754671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.190835 (E_RNA) where: Base-Base interactions energy: -515.733 where: short stacking energy: -217.863 Base-Backbone interact. energy: 0.256 local terms energy: -247.713944 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -66.222 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: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -744.300931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.300931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.118114 (E_RNA) where: Base-Base interactions energy: -528.201 where: short stacking energy: -213.272 Base-Backbone interact. energy: -0.460 local terms energy: -217.457444 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -66.168 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: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -665.155869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.155869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.175024 (E_RNA) where: Base-Base interactions energy: -452.471 where: short stacking energy: -207.288 Base-Backbone interact. energy: -1.340 local terms energy: -212.363724 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -59.809 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: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -620.166579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.166579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.913529 (E_RNA) where: Base-Base interactions energy: -417.939 where: short stacking energy: -198.069 Base-Backbone interact. energy: -1.797 local terms energy: -202.177596 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -56.402 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: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -650.207463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.207463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.833582 (E_RNA) where: Base-Base interactions energy: -436.630 where: short stacking energy: -191.173 Base-Backbone interact. energy: -1.824 local terms energy: -212.379293 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -614.587601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.587601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.399039 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -174.989 Base-Backbone interact. energy: -1.134 local terms energy: -202.586613 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -51.041 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: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -575.971487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.971487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.967744 (E_RNA) where: Base-Base interactions energy: -377.260 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.779 local terms energy: -199.928359 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -49.818 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: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -809.281530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.281530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.242900 (E_RNA) where: Base-Base interactions energy: -548.810 where: short stacking energy: -237.378 Base-Backbone interact. energy: -0.346 local terms energy: -261.086881 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -74.815 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -811.229805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.229805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.367618 (E_RNA) where: Base-Base interactions energy: -552.218 where: short stacking energy: -245.967 Base-Backbone interact. energy: -0.080 local terms energy: -261.069207 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -78.987 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: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -812.867757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.867757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.028317 (E_RNA) where: Base-Base interactions energy: -554.879 where: short stacking energy: -239.012 Base-Backbone interact. energy: -1.503 local terms energy: -256.646476 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -76.713 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -794.099025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.099025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.549458 (E_RNA) where: Base-Base interactions energy: -534.714 where: short stacking energy: -235.385 Base-Backbone interact. energy: -1.671 local terms energy: -258.164149 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -71.188 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: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -738.272985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.272985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.363229 (E_RNA) where: Base-Base interactions energy: -490.793 where: short stacking energy: -207.640 Base-Backbone interact. energy: 0.521 local terms energy: -249.091459 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -69.598 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: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -654.561739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.561739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.211180 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -196.056 Base-Backbone interact. energy: -0.202 local terms energy: -220.614425 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -63.695 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -619.260357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.260357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.711675 (E_RNA) where: Base-Base interactions energy: -421.234 where: short stacking energy: -170.175 Base-Backbone interact. energy: 2.951 local terms energy: -201.429074 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -57.481 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: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -623.298920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.298920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.404474 (E_RNA) where: Base-Base interactions energy: -412.375 where: short stacking energy: -175.601 Base-Backbone interact. energy: 4.767 local terms energy: -215.796176 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -54.038 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -590.847986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.847986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.708847 (E_RNA) where: Base-Base interactions energy: -399.937 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.471 local terms energy: -191.300415 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -45.919 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: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -610.532241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.532241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.602666 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -184.992 Base-Backbone interact. energy: -0.681 local terms energy: -193.000603 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -49.102 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: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -818.841564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.841564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.876491 (E_RNA) where: Base-Base interactions energy: -544.203 where: short stacking energy: -239.195 Base-Backbone interact. energy: -0.544 local terms energy: -275.128870 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -76.149 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: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -821.825477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.825477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.500833 (E_RNA) where: Base-Base interactions energy: -556.932 where: short stacking energy: -234.973 Base-Backbone interact. energy: -0.133 local terms energy: -265.435775 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -77.152 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -787.816028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.816028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.849491 (E_RNA) where: Base-Base interactions energy: -553.453 where: short stacking energy: -225.950 Base-Backbone interact. energy: -0.263 local terms energy: -235.133104 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -71.258 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -741.344745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.344745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.577545 (E_RNA) where: Base-Base interactions energy: -506.212 where: short stacking energy: -205.228 Base-Backbone interact. energy: -0.498 local terms energy: -236.867845 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -67.615 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: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -759.454029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.454029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.510958 (E_RNA) where: Base-Base interactions energy: -524.349 where: short stacking energy: -210.881 Base-Backbone interact. energy: -0.895 local terms energy: -235.266759 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -70.522 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: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -655.552474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.552474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.525583 (E_RNA) where: Base-Base interactions energy: -421.554 where: short stacking energy: -181.886 Base-Backbone interact. energy: -1.174 local terms energy: -233.796825 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -57.699 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -636.904379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.904379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.255293 (E_RNA) where: Base-Base interactions energy: -433.901 where: short stacking energy: -171.237 Base-Backbone interact. energy: -2.568 local terms energy: -202.785934 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -618.442148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.442148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.022284 (E_RNA) where: Base-Base interactions energy: -420.898 where: short stacking energy: -179.282 Base-Backbone interact. energy: -0.954 local terms energy: -198.170892 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -43.848 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: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -570.921953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.921953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.341471 (E_RNA) where: Base-Base interactions energy: -376.672 where: short stacking energy: -161.622 Base-Backbone interact. energy: 1.842 local terms energy: -196.511413 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -45.049 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: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -576.185030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.185030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.652071 (E_RNA) where: Base-Base interactions energy: -378.014 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.182 local terms energy: -200.455710 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 2.467 (S_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: 442 Temperature: 0.900000 Total energy: -843.190978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.190978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.893844 (E_RNA) where: Base-Base interactions energy: -576.645 where: short stacking energy: -246.618 Base-Backbone interact. energy: -0.410 local terms energy: -266.838343 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -74.644 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -814.930724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.930724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.760204 (E_RNA) where: Base-Base interactions energy: -558.516 where: short stacking energy: -235.520 Base-Backbone interact. energy: -0.429 local terms energy: -256.815399 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -73.804 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -787.085899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.085899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.523599 (E_RNA) where: Base-Base interactions energy: -533.283 where: short stacking energy: -214.940 Base-Backbone interact. energy: -0.395 local terms energy: -253.844843 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -66.845 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: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -703.493462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.493462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.623921 (E_RNA) where: Base-Base interactions energy: -481.271 where: short stacking energy: -208.101 Base-Backbone interact. energy: -1.123 local terms energy: -223.229471 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -57.219 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: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -743.359186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.359186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.951510 (E_RNA) where: Base-Base interactions energy: -505.953 where: short stacking energy: -212.243 Base-Backbone interact. energy: -0.630 local terms energy: -237.369013 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -71.629 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -641.653957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.653957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.750408 (E_RNA) where: Base-Base interactions energy: -416.478 where: short stacking energy: -189.463 Base-Backbone interact. energy: 0.888 local terms energy: -227.161017 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -58.065 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: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -634.250023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.250023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.846737 (E_RNA) where: Base-Base interactions energy: -439.434 where: short stacking energy: -185.278 Base-Backbone interact. energy: -0.747 local terms energy: -194.664912 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -54.342 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: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -615.068860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.068860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.952709 (E_RNA) where: Base-Base interactions energy: -413.616 where: short stacking energy: -173.004 Base-Backbone interact. energy: -0.577 local terms energy: -201.760119 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -51.055 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: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -587.571209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.571209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187899 (E_RNA) where: Base-Base interactions energy: -390.749 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.387 local terms energy: -197.051346 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -567.762792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.762792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.335073 (E_RNA) where: Base-Base interactions energy: -381.870 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.714 local terms energy: -186.751000 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -41.023 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: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -824.633550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.633550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.044150 (E_RNA) where: Base-Base interactions energy: -569.897 where: short stacking energy: -237.348 Base-Backbone interact. energy: -0.722 local terms energy: -254.425189 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -70.250 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: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -817.027988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.027988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.473806 (E_RNA) where: Base-Base interactions energy: -542.359 where: short stacking energy: -242.529 Base-Backbone interact. energy: -2.200 local terms energy: -272.914450 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -78.894 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -797.502132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.502132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.291297 (E_RNA) where: Base-Base interactions energy: -542.533 where: short stacking energy: -222.486 Base-Backbone interact. energy: -1.426 local terms energy: -254.332132 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -72.574 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: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -760.421261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.421261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.865693 (E_RNA) where: Base-Base interactions energy: -520.636 where: short stacking energy: -232.285 Base-Backbone interact. energy: -0.588 local terms energy: -240.641618 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -71.506 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: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -694.399289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.399289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.004129 (E_RNA) where: Base-Base interactions energy: -463.868 where: short stacking energy: -189.470 Base-Backbone interact. energy: -0.536 local terms energy: -230.600256 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -59.108 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: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -669.254367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.254367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.474975 (E_RNA) where: Base-Base interactions energy: -451.006 where: short stacking energy: -200.074 Base-Backbone interact. energy: -0.845 local terms energy: -218.623227 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -60.370 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: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -643.832458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.832458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.615875 (E_RNA) where: Base-Base interactions energy: -428.374 where: short stacking energy: -193.009 Base-Backbone interact. energy: 1.627 local terms energy: -217.869431 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -58.957 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: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -637.594091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.594091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.417751 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -194.621 Base-Backbone interact. energy: -1.476 local terms energy: -220.482385 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -58.437 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: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -608.087857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.087857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.451309 (E_RNA) where: Base-Base interactions energy: -392.343 where: short stacking energy: -169.790 Base-Backbone interact. energy: 0.728 local terms energy: -217.836201 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -46.847 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: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -571.402001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.402001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.966264 (E_RNA) where: Base-Base interactions energy: -387.520 where: short stacking energy: -174.743 Base-Backbone interact. energy: -1.572 local terms energy: -182.873985 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -845.114715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.114715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.198544 (E_RNA) where: Base-Base interactions energy: -590.956 where: short stacking energy: -236.966 Base-Backbone interact. energy: -1.910 local terms energy: -252.332815 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -72.771 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -800.270556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.270556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.232493 (E_RNA) where: Base-Base interactions energy: -547.382 where: short stacking energy: -238.244 Base-Backbone interact. energy: -2.329 local terms energy: -252.521664 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -73.833 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -781.709449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.709449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.443114 (E_RNA) where: Base-Base interactions energy: -543.236 where: short stacking energy: -233.659 Base-Backbone interact. energy: 0.181 local terms energy: -240.387486 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -70.849 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: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -760.265383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.265383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.020585 (E_RNA) where: Base-Base interactions energy: -516.102 where: short stacking energy: -218.466 Base-Backbone interact. energy: -1.294 local terms energy: -244.624379 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -71.163 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -703.482105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.482105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.615227 (E_RNA) where: Base-Base interactions energy: -467.266 where: short stacking energy: -203.719 Base-Backbone interact. energy: -0.161 local terms energy: -238.187857 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -64.695 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: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -642.810541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.810541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.526329 (E_RNA) where: Base-Base interactions energy: -436.495 where: short stacking energy: -204.342 Base-Backbone interact. energy: 1.684 local terms energy: -208.715415 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -61.302 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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -618.908148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.908148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.604264 (E_RNA) where: Base-Base interactions energy: -395.965 where: short stacking energy: -176.370 Base-Backbone interact. energy: -0.600 local terms energy: -224.038628 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -54.699 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: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -619.163889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.163889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.127912 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -178.939 Base-Backbone interact. energy: -1.075 local terms energy: -203.742036 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -606.206095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.206095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.810181 (E_RNA) where: Base-Base interactions energy: -401.048 where: short stacking energy: -177.003 Base-Backbone interact. energy: 0.083 local terms energy: -205.845242 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.240 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: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -590.298222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.298222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.441861 (E_RNA) where: Base-Base interactions energy: -405.319 where: short stacking energy: -190.417 Base-Backbone interact. energy: -1.038 local terms energy: -186.085675 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -837.774187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.774187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.758332 (E_RNA) where: Base-Base interactions energy: -582.708 where: short stacking energy: -252.873 Base-Backbone interact. energy: -0.248 local terms energy: -255.802809 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -76.606 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: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -800.116448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.116448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.329928 (E_RNA) where: Base-Base interactions energy: -540.482 where: short stacking energy: -233.386 Base-Backbone interact. energy: -1.377 local terms energy: -259.470985 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -76.492 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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -789.888078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.888078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.684271 (E_RNA) where: Base-Base interactions energy: -530.362 where: short stacking energy: -229.598 Base-Backbone interact. energy: -1.275 local terms energy: -260.047648 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -69.116 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -790.749248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.749248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.565028 (E_RNA) where: Base-Base interactions energy: -546.076 where: short stacking energy: -225.347 Base-Backbone interact. energy: -2.463 local terms energy: -243.026192 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -66.050 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -704.159813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.159813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.343672 (E_RNA) where: Base-Base interactions energy: -470.757 where: short stacking energy: -195.184 Base-Backbone interact. energy: -1.179 local terms energy: -232.408463 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -63.519 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: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -702.621632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.621632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.577173 (E_RNA) where: Base-Base interactions energy: -490.776 where: short stacking energy: -202.514 Base-Backbone interact. energy: 1.772 local terms energy: -215.573715 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -59.164 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: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -639.017366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.017366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.689843 (E_RNA) where: Base-Base interactions energy: -433.372 where: short stacking energy: -189.050 Base-Backbone interact. energy: -0.457 local terms energy: -205.860728 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -63.643 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: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -638.133568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.133568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.370271 (E_RNA) where: Base-Base interactions energy: -434.712 where: short stacking energy: -184.328 Base-Backbone interact. energy: -0.317 local terms energy: -204.341189 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -60.388 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: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -606.782060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.782060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.672715 (E_RNA) where: Base-Base interactions energy: -392.476 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.335 local terms energy: -215.862277 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -51.206 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: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -563.649913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.649913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.996500 (E_RNA) where: Base-Base interactions energy: -399.303 where: short stacking energy: -158.253 Base-Backbone interact. energy: -1.080 local terms energy: -164.614050 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -846.804702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.804702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.117641 (E_RNA) where: Base-Base interactions energy: -566.099 where: short stacking energy: -247.836 Base-Backbone interact. energy: -0.400 local terms energy: -281.619173 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -79.209 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: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -808.499990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.499990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.083029 (E_RNA) where: Base-Base interactions energy: -544.432 where: short stacking energy: -241.306 Base-Backbone interact. energy: -0.843 local terms energy: -263.807869 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -75.730 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: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -775.708133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.708133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.628980 (E_RNA) where: Base-Base interactions energy: -527.587 where: short stacking energy: -231.651 Base-Backbone interact. energy: -1.013 local terms energy: -248.028626 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -71.346 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: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -757.179342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.179342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.724277 (E_RNA) where: Base-Base interactions energy: -522.461 where: short stacking energy: -223.971 Base-Backbone interact. energy: 0.252 local terms energy: -235.515142 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -69.759 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -693.700878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.700878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.825143 (E_RNA) where: Base-Base interactions energy: -479.508 where: short stacking energy: -207.881 Base-Backbone interact. energy: -0.647 local terms energy: -214.670891 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -57.556 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: 446 Temperature: 1.150000 Total energy: -676.986513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.986513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.538242 (E_RNA) where: Base-Base interactions energy: -463.495 where: short stacking energy: -203.004 Base-Backbone interact. energy: 0.293 local terms energy: -216.336186 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -65.250 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -651.008327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.008327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.433644 (E_RNA) where: Base-Base interactions energy: -439.812 where: short stacking energy: -194.036 Base-Backbone interact. energy: -2.889 local terms energy: -208.732885 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -58.416 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: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -657.083466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.083466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.924256 (E_RNA) where: Base-Base interactions energy: -448.911 where: short stacking energy: -196.205 Base-Backbone interact. energy: -0.318 local terms energy: -210.695554 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -57.153 Dist. restrs. and SS energy: 2.841 (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: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -595.323713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.323713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.698867 (E_RNA) where: Base-Base interactions energy: -407.826 where: short stacking energy: -175.336 Base-Backbone interact. energy: -2.155 local terms energy: -186.717442 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -578.652599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.652599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.181280 (E_RNA) where: Base-Base interactions energy: -384.839 where: short stacking energy: -166.262 Base-Backbone interact. energy: 1.356 local terms energy: -196.698093 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -53.885 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: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -846.581590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.581590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.749136 (E_RNA) where: Base-Base interactions energy: -583.917 where: short stacking energy: -258.708 Base-Backbone interact. energy: -0.280 local terms energy: -262.552424 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -81.812 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -817.071472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.071472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.833363 (E_RNA) where: Base-Base interactions energy: -552.063 where: short stacking energy: -233.851 Base-Backbone interact. energy: -1.116 local terms energy: -264.654233 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -73.470 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -779.388674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.388674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.651273 (E_RNA) where: Base-Base interactions energy: -520.525 where: short stacking energy: -217.085 Base-Backbone interact. energy: -1.949 local terms energy: -258.177527 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -55.329 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -77.035 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: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -761.842013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.842013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.749182 (E_RNA) where: Base-Base interactions energy: -516.786 where: short stacking energy: -225.144 Base-Backbone interact. energy: -0.242 local terms energy: -245.721432 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -70.545 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: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -694.307666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.307666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.473859 (E_RNA) where: Base-Base interactions energy: -466.218 where: short stacking energy: -209.466 Base-Backbone interact. energy: -0.573 local terms energy: -228.682789 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -69.371 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: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -667.567004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.567004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.445975 (E_RNA) where: Base-Base interactions energy: -435.917 where: short stacking energy: -193.253 Base-Backbone interact. energy: -0.555 local terms energy: -231.974190 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -61.064 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: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -648.427043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.427043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.016814 (E_RNA) where: Base-Base interactions energy: -434.483 where: short stacking energy: -164.986 Base-Backbone interact. energy: -3.370 local terms energy: -211.163809 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -54.513 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: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -616.811930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.811930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.837597 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -180.952 Base-Backbone interact. energy: -1.721 local terms energy: -196.930808 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -41.021 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: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -597.446499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.446499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.210547 (E_RNA) where: Base-Base interactions energy: -398.417 where: short stacking energy: -171.829 Base-Backbone interact. energy: -0.138 local terms energy: -199.654830 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -47.153 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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -570.770507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.770507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.962834 (E_RNA) where: Base-Base interactions energy: -393.316 where: short stacking energy: -162.957 Base-Backbone interact. energy: 1.077 local terms energy: -179.724221 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -42.712 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: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -837.048948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.048948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.630774 (E_RNA) where: Base-Base interactions energy: -568.840 where: short stacking energy: -242.580 Base-Backbone interact. energy: -0.814 local terms energy: -267.976784 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -81.323 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -806.102920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.102920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.649578 (E_RNA) where: Base-Base interactions energy: -548.276 where: short stacking energy: -233.811 Base-Backbone interact. energy: -1.299 local terms energy: -258.074283 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -73.585 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: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -779.553330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.553330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.583528 (E_RNA) where: Base-Base interactions energy: -534.040 where: short stacking energy: -227.182 Base-Backbone interact. energy: -0.894 local terms energy: -245.649854 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -75.426 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -774.034970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.034970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.743670 (E_RNA) where: Base-Base interactions energy: -536.714 where: short stacking energy: -219.430 Base-Backbone interact. energy: -0.183 local terms energy: -237.847270 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -72.210 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -666.623889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.623889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.122994 (E_RNA) where: Base-Base interactions energy: -454.305 where: short stacking energy: -185.875 Base-Backbone interact. energy: -0.299 local terms energy: -212.518854 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -59.793 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -662.589580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.589580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.602418 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -188.303 Base-Backbone interact. energy: 0.282 local terms energy: -220.780423 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -58.985 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: 448 Temperature: 1.200000 Total energy: -631.419253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.419253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.572146 (E_RNA) where: Base-Base interactions energy: -434.545 where: short stacking energy: -178.891 Base-Backbone interact. energy: -0.407 local terms energy: -197.620867 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -54.242 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -624.870536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.870536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.557509 (E_RNA) where: Base-Base interactions energy: -425.135 where: short stacking energy: -185.478 Base-Backbone interact. energy: 0.890 local terms energy: -202.312592 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -51.065 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: 448 Temperature: 1.300000 Total energy: -602.942604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.942604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.311751 (E_RNA) where: Base-Base interactions energy: -413.254 where: short stacking energy: -176.586 Base-Backbone interact. energy: -0.342 local terms energy: -190.715847 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -586.003954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.003954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588333 (E_RNA) where: Base-Base interactions energy: -403.993 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.582 local terms energy: -183.012988 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -847.116296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.116296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.586386 (E_RNA) where: Base-Base interactions energy: -573.887 where: short stacking energy: -237.591 Base-Backbone interact. energy: 2.095 local terms energy: -277.794086 where: bonds (distance) C4'-P energy: -53.762 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -81.365 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: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -775.384493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.384493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.291393 (E_RNA) where: Base-Base interactions energy: -528.541 where: short stacking energy: -215.407 Base-Backbone interact. energy: -0.376 local terms energy: -248.374329 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -70.288 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: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -781.730356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.730356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.194691 (E_RNA) where: Base-Base interactions energy: -540.091 where: short stacking energy: -229.174 Base-Backbone interact. energy: -0.541 local terms energy: -241.562705 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -67.877 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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -765.519259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.519259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.472283 (E_RNA) where: Base-Base interactions energy: -517.078 where: short stacking energy: -222.443 Base-Backbone interact. energy: -1.576 local terms energy: -247.817967 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -72.974 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: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -647.552202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.552202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.561741 (E_RNA) where: Base-Base interactions energy: -417.791 where: short stacking energy: -206.176 Base-Backbone interact. energy: -0.412 local terms energy: -230.358431 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -63.906 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -671.734208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.734208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.871212 (E_RNA) where: Base-Base interactions energy: -456.865 where: short stacking energy: -192.329 Base-Backbone interact. energy: -0.706 local terms energy: -214.300297 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -636.025420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.025420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.108405 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -192.431 Base-Backbone interact. energy: -0.751 local terms energy: -210.091847 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -59.595 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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -627.309970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.309970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.141083 (E_RNA) where: Base-Base interactions energy: -434.854 where: short stacking energy: -179.778 Base-Backbone interact. energy: -0.427 local terms energy: -192.860286 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -47.508 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: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -601.115585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.115585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.771781 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -162.409 Base-Backbone interact. energy: -1.017 local terms energy: -202.500473 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -591.537925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.537925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.297997 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -174.911 Base-Backbone interact. energy: -1.277 local terms energy: -180.771384 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -840.609391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.609391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.875873 (E_RNA) where: Base-Base interactions energy: -576.686 where: short stacking energy: -245.565 Base-Backbone interact. energy: -0.553 local terms energy: -264.636829 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -796.347440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.347440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.150677 (E_RNA) where: Base-Base interactions energy: -538.064 where: short stacking energy: -216.084 Base-Backbone interact. energy: -0.847 local terms energy: -258.238942 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -69.202 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -790.188067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.188067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.532384 (E_RNA) where: Base-Base interactions energy: -547.460 where: short stacking energy: -220.149 Base-Backbone interact. energy: -2.040 local terms energy: -243.032276 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -775.464965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.464965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.689412 (E_RNA) where: Base-Base interactions energy: -529.499 where: short stacking energy: -236.083 Base-Backbone interact. energy: 1.320 local terms energy: -247.510820 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -70.705 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -681.968181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.968181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.411780 (E_RNA) where: Base-Base interactions energy: -458.394 where: short stacking energy: -192.394 Base-Backbone interact. energy: -0.085 local terms energy: -223.933186 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -642.869725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.869725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.822736 (E_RNA) where: Base-Base interactions energy: -419.506 where: short stacking energy: -196.622 Base-Backbone interact. energy: -0.811 local terms energy: -223.506209 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -646.731378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.731378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.543444 (E_RNA) where: Base-Base interactions energy: -444.777 where: short stacking energy: -202.084 Base-Backbone interact. energy: -0.707 local terms energy: -202.060163 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -55.917 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: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -641.233006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.233006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.363164 (E_RNA) where: Base-Base interactions energy: -438.434 where: short stacking energy: -172.931 Base-Backbone interact. energy: -1.988 local terms energy: -202.941588 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -55.316 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: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -583.451787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.451787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.905408 (E_RNA) where: Base-Base interactions energy: -395.826 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.963 local terms energy: -187.116321 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -610.305422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.305422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.072732 (E_RNA) where: Base-Base interactions energy: -399.769 where: short stacking energy: -160.227 Base-Backbone interact. energy: 1.554 local terms energy: -212.857476 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -52.933 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: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -845.095675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.095675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.458488 (E_RNA) where: Base-Base interactions energy: -588.324 where: short stacking energy: -258.342 Base-Backbone interact. energy: -1.328 local terms energy: -255.805980 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -80.382 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -810.072435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.072435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.623152 (E_RNA) where: Base-Base interactions energy: -570.095 where: short stacking energy: -245.589 Base-Backbone interact. energy: -0.874 local terms energy: -239.654576 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -71.334 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: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -763.928829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.928829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.461107 (E_RNA) where: Base-Base interactions energy: -529.318 where: short stacking energy: -226.397 Base-Backbone interact. energy: -0.694 local terms energy: -234.448851 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -71.950 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: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -762.116881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.116881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.401199 (E_RNA) where: Base-Base interactions energy: -510.534 where: short stacking energy: -209.974 Base-Backbone interact. energy: 0.273 local terms energy: -253.140724 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -68.732 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: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -711.347498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.347498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.876820 (E_RNA) where: Base-Base interactions energy: -481.080 where: short stacking energy: -208.710 Base-Backbone interact. energy: -0.906 local terms energy: -229.891121 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -63.229 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -653.290436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.290436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.849847 (E_RNA) where: Base-Base interactions energy: -432.011 where: short stacking energy: -182.463 Base-Backbone interact. energy: -0.617 local terms energy: -221.221605 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -56.695 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: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -625.878060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.878060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.475097 (E_RNA) where: Base-Base interactions energy: -441.198 where: short stacking energy: -179.130 Base-Backbone interact. energy: -1.306 local terms energy: -183.971729 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -45.756 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: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -606.381386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.381386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.768512 (E_RNA) where: Base-Base interactions energy: -410.668 where: short stacking energy: -168.348 Base-Backbone interact. energy: -1.364 local terms energy: -196.736568 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -54.282 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: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -580.874223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.874223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.540517 (E_RNA) where: Base-Base interactions energy: -383.551 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.632 local terms energy: -198.358023 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -54.361 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -604.281856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.281856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.952509 (E_RNA) where: Base-Base interactions energy: -430.135 where: short stacking energy: -165.842 Base-Backbone interact. energy: 2.191 local terms energy: -178.007809 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -44.867 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: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -828.335381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.335381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.588268 (E_RNA) where: Base-Base interactions energy: -574.871 where: short stacking energy: -247.160 Base-Backbone interact. energy: -1.386 local terms energy: -252.331613 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -76.966 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -789.132762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.132762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.854103 (E_RNA) where: Base-Base interactions energy: -535.019 where: short stacking energy: -223.347 Base-Backbone interact. energy: 1.726 local terms energy: -257.560476 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -74.182 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: 452 Temperature: 1.000000 Total energy: -761.089478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.089478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.416053 (E_RNA) where: Base-Base interactions energy: -517.587 where: short stacking energy: -218.822 Base-Backbone interact. energy: 0.059 local terms energy: -243.888356 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -64.865 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: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -774.632805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.632805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.224882 (E_RNA) where: Base-Base interactions energy: -535.423 where: short stacking energy: -221.397 Base-Backbone interact. energy: -1.202 local terms energy: -238.600061 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -68.916 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: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -715.647952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.647952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.910515 (E_RNA) where: Base-Base interactions energy: -483.909 where: short stacking energy: -205.587 Base-Backbone interact. energy: -2.103 local terms energy: -230.898283 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -67.414 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: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -649.577539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.577539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.975994 (E_RNA) where: Base-Base interactions energy: -437.108 where: short stacking energy: -178.758 Base-Backbone interact. energy: -0.144 local terms energy: -213.723516 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -50.269 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: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -657.783367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.783367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.345877 (E_RNA) where: Base-Base interactions energy: -416.928 where: short stacking energy: -174.960 Base-Backbone interact. energy: 0.200 local terms energy: -241.617861 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -59.794 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -613.692278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.692278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.117297 (E_RNA) where: Base-Base interactions energy: -411.027 where: short stacking energy: -180.078 Base-Backbone interact. energy: -0.204 local terms energy: -202.886847 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -589.516532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.516532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.228854 (E_RNA) where: Base-Base interactions energy: -406.131 where: short stacking energy: -175.381 Base-Backbone interact. energy: 0.455 local terms energy: -185.552556 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -47.181 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: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -578.442248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.442248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.807275 (E_RNA) where: Base-Base interactions energy: -400.873 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.227 local terms energy: -178.707722 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -46.438 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: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -839.949085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.949085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.992612 (E_RNA) where: Base-Base interactions energy: -576.611 where: short stacking energy: -253.880 Base-Backbone interact. energy: -0.085 local terms energy: -264.296951 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -78.171 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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -783.807403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.807403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.974636 (E_RNA) where: Base-Base interactions energy: -539.262 where: short stacking energy: -236.855 Base-Backbone interact. energy: 3.666 local terms energy: -249.378184 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -75.763 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: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -772.946434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.946434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.779411 (E_RNA) where: Base-Base interactions energy: -528.970 where: short stacking energy: -234.544 Base-Backbone interact. energy: -0.590 local terms energy: -244.219412 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -71.439 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -767.147299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.147299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.387573 (E_RNA) where: Base-Base interactions energy: -533.487 where: short stacking energy: -217.916 Base-Backbone interact. energy: -0.082 local terms energy: -233.818777 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -72.531 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -680.935135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.935135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.084913 (E_RNA) where: Base-Base interactions energy: -464.409 where: short stacking energy: -205.533 Base-Backbone interact. energy: -0.278 local terms energy: -217.398326 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -666.617857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.617857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.340503 (E_RNA) where: Base-Base interactions energy: -443.577 where: short stacking energy: -204.376 Base-Backbone interact. energy: -1.409 local terms energy: -222.353924 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -64.848 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: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -637.163817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.163817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.405712 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -189.865 Base-Backbone interact. energy: -0.889 local terms energy: -212.755368 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -54.684 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -615.504282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.504282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.468588 (E_RNA) where: Base-Base interactions energy: -415.755 where: short stacking energy: -182.327 Base-Backbone interact. energy: -1.212 local terms energy: -200.501848 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -61.494 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: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -598.605048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.605048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.031649 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -157.064 Base-Backbone interact. energy: 1.190 local terms energy: -201.772848 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -571.825870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.825870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.672726 (E_RNA) where: Base-Base interactions energy: -396.859 where: short stacking energy: -174.313 Base-Backbone interact. energy: -0.379 local terms energy: -175.433811 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -46.781 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: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -839.242427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.242427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.067385 (E_RNA) where: Base-Base interactions energy: -567.235 where: short stacking energy: -251.079 Base-Backbone interact. energy: 0.491 local terms energy: -274.323525 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -82.130 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: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -802.117263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.117263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.079992 (E_RNA) where: Base-Base interactions energy: -549.280 where: short stacking energy: -231.673 Base-Backbone interact. energy: -2.606 local terms energy: -253.193989 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -71.987 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -795.025436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.025436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.371952 (E_RNA) where: Base-Base interactions energy: -550.050 where: short stacking energy: -231.055 Base-Backbone interact. energy: -0.128 local terms energy: -245.193330 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -72.796 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: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -760.393263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.393263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.072806 (E_RNA) where: Base-Base interactions energy: -526.632 where: short stacking energy: -224.102 Base-Backbone interact. energy: -0.301 local terms energy: -235.139360 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -71.182 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -690.823900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.823900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.265701 (E_RNA) where: Base-Base interactions energy: -460.362 where: short stacking energy: -212.952 Base-Backbone interact. energy: 1.248 local terms energy: -232.150968 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -62.990 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -662.223698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.223698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.299931 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -181.329 Base-Backbone interact. energy: -0.956 local terms energy: -238.257863 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -66.695 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: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -629.631783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.631783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.402607 (E_RNA) where: Base-Base interactions energy: -414.762 where: short stacking energy: -185.765 Base-Backbone interact. energy: -2.649 local terms energy: -212.991695 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -63.240 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: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -624.587877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.587877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.178141 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -183.393 Base-Backbone interact. energy: -0.472 local terms energy: -205.385549 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -51.259 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: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -587.871099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.871099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.353600 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.338 local terms energy: -192.370060 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -49.790 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: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -593.761975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.761975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.836631 (E_RNA) where: Base-Base interactions energy: -395.714 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.330 local terms energy: -198.793208 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -51.450 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: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -846.713817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.713817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.543474 (E_RNA) where: Base-Base interactions energy: -569.740 where: short stacking energy: -236.237 Base-Backbone interact. energy: 0.171 local terms energy: -277.974675 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -80.600 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: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -788.773091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.773091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.636669 (E_RNA) where: Base-Base interactions energy: -542.270 where: short stacking energy: -237.230 Base-Backbone interact. energy: -0.109 local terms energy: -247.258242 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -72.609 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -790.772903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.772903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.675084 (E_RNA) where: Base-Base interactions energy: -554.723 where: short stacking energy: -228.780 Base-Backbone interact. energy: -0.851 local terms energy: -236.100481 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -70.124 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -754.085021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.085021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.328280 (E_RNA) where: Base-Base interactions energy: -521.842 where: short stacking energy: -214.908 Base-Backbone interact. energy: -0.511 local terms energy: -234.975210 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -66.306 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: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -683.749391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.749391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.612499 (E_RNA) where: Base-Base interactions energy: -444.163 where: short stacking energy: -215.928 Base-Backbone interact. energy: 2.008 local terms energy: -242.458174 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -72.053 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: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -679.570228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.570228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.887203 (E_RNA) where: Base-Base interactions energy: -464.528 where: short stacking energy: -189.453 Base-Backbone interact. energy: -0.293 local terms energy: -215.066244 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -631.394137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.394137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.437236 (E_RNA) where: Base-Base interactions energy: -415.160 where: short stacking energy: -179.538 Base-Backbone interact. energy: 0.722 local terms energy: -217.999791 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -612.870686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.870686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.132013 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -183.871 Base-Backbone interact. energy: 0.094 local terms energy: -200.809302 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -589.536666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.536666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.555630 (E_RNA) where: Base-Base interactions energy: -394.268 where: short stacking energy: -170.898 Base-Backbone interact. energy: 0.134 local terms energy: -196.421926 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -50.804 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: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -571.661952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.661952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.296728 (E_RNA) where: Base-Base interactions energy: -386.085 where: short stacking energy: -172.366 Base-Backbone interact. energy: 0.862 local terms energy: -187.073121 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -37.485 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: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -814.705252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.705252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.326659 (E_RNA) where: Base-Base interactions energy: -542.646 where: short stacking energy: -239.019 Base-Backbone interact. energy: -0.967 local terms energy: -271.713662 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -79.622 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -821.139669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.139669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.140035 (E_RNA) where: Base-Base interactions energy: -559.327 where: short stacking energy: -239.221 Base-Backbone interact. energy: 0.670 local terms energy: -263.482970 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -79.775 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: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -786.176092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.176092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.900151 (E_RNA) where: Base-Base interactions energy: -541.003 where: short stacking energy: -229.366 Base-Backbone interact. energy: -0.808 local terms energy: -245.089301 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -67.719 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -772.945599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.945599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.944541 (E_RNA) where: Base-Base interactions energy: -532.210 where: short stacking energy: -218.347 Base-Backbone interact. energy: -1.390 local terms energy: -241.344882 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -72.635 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -671.269092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.269092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.967390 (E_RNA) where: Base-Base interactions energy: -448.654 where: short stacking energy: -181.069 Base-Backbone interact. energy: -0.303 local terms energy: -223.010539 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -53.844 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -649.962730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.962730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.003229 (E_RNA) where: Base-Base interactions energy: -445.755 where: short stacking energy: -199.037 Base-Backbone interact. energy: -0.536 local terms energy: -204.713131 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -58.761 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -630.366519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.366519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.577937 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -188.539 Base-Backbone interact. energy: -0.659 local terms energy: -206.296745 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -49.606 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: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -592.721031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.721031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.176317 (E_RNA) where: Base-Base interactions energy: -387.196 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.758 local terms energy: -206.222371 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -49.023 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: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -580.873676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.873676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.245521 (E_RNA) where: Base-Base interactions energy: -394.843 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.305 local terms energy: -186.097070 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -37.386 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: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -566.300005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.300005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.167116 (E_RNA) where: Base-Base interactions energy: -389.760 where: short stacking energy: -166.407 Base-Backbone interact. energy: 0.753 local terms energy: -178.159373 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -40.204 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: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -820.319143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.319143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.646190 (E_RNA) where: Base-Base interactions energy: -556.086 where: short stacking energy: -256.954 Base-Backbone interact. energy: -1.418 local terms energy: -263.142261 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -80.676 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -814.460533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.460533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.149310 (E_RNA) where: Base-Base interactions energy: -569.905 where: short stacking energy: -231.495 Base-Backbone interact. energy: -1.591 local terms energy: -243.653191 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -75.715 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: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -796.921250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.921250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.228357 (E_RNA) where: Base-Base interactions energy: -547.809 where: short stacking energy: -235.018 Base-Backbone interact. energy: 1.217 local terms energy: -250.636431 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -60.880 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -746.799237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.799237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.986661 (E_RNA) where: Base-Base interactions energy: -508.822 where: short stacking energy: -223.056 Base-Backbone interact. energy: -0.050 local terms energy: -239.114624 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -67.843 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: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -673.768257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.768257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.547626 (E_RNA) where: Base-Base interactions energy: -441.121 where: short stacking energy: -196.261 Base-Backbone interact. energy: 0.989 local terms energy: -234.415354 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -55.451 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: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -642.442042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.442042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.542462 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -194.116 Base-Backbone interact. energy: 2.970 local terms energy: -221.074887 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -57.467 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: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -629.220356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.220356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.680391 (E_RNA) where: Base-Base interactions energy: -432.443 where: short stacking energy: -179.776 Base-Backbone interact. energy: -0.203 local terms energy: -199.035098 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -595.217237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.217237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871983 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -174.860 Base-Backbone interact. energy: -0.097 local terms energy: -205.374710 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -617.739998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.739998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.610279 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.975 local terms energy: -198.579756 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -559.884828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.884828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.492824 (E_RNA) where: Base-Base interactions energy: -381.307 where: short stacking energy: -158.216 Base-Backbone interact. energy: 0.457 local terms energy: -181.642576 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 2.608 (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: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -828.566819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.566819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.961619 (E_RNA) where: Base-Base interactions energy: -579.592 where: short stacking energy: -237.451 Base-Backbone interact. energy: -0.772 local terms energy: -249.598081 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -72.077 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: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -813.083705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.083705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.324936 (E_RNA) where: Base-Base interactions energy: -549.567 where: short stacking energy: -236.753 Base-Backbone interact. energy: -1.622 local terms energy: -263.135973 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -75.558 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: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -773.799986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.799986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.182506 (E_RNA) where: Base-Base interactions energy: -525.667 where: short stacking energy: -226.443 Base-Backbone interact. energy: -0.465 local terms energy: -248.050073 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -69.902 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -755.423196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.423196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.990552 (E_RNA) where: Base-Base interactions energy: -527.041 where: short stacking energy: -219.988 Base-Backbone interact. energy: 0.169 local terms energy: -229.118230 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -60.631 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: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -659.102763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.102763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.942221 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -201.378 Base-Backbone interact. energy: -0.275 local terms energy: -217.592082 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -59.451 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -665.546490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.546490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.749141 (E_RNA) where: Base-Base interactions energy: -467.335 where: short stacking energy: -201.046 Base-Backbone interact. energy: -0.400 local terms energy: -199.014128 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -58.417 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: 458 Temperature: 1.200000 Total energy: -645.668332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.668332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.306957 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -186.659 Base-Backbone interact. energy: 2.301 local terms energy: -216.233355 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -58.355 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: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -601.436242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.436242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.030906 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -178.712 Base-Backbone interact. energy: 2.718 local terms energy: -176.524397 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -47.069 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: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -582.792434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.792434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.840080 (E_RNA) where: Base-Base interactions energy: -392.686 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.504 local terms energy: -191.649604 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -572.545866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.545866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.505962 (E_RNA) where: Base-Base interactions energy: -405.415 where: short stacking energy: -183.144 Base-Backbone interact. energy: -1.348 local terms energy: -166.743134 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -55.081 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: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -824.299216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.299216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.382056 (E_RNA) where: Base-Base interactions energy: -563.238 where: short stacking energy: -235.455 Base-Backbone interact. energy: -0.541 local terms energy: -261.603425 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -78.078 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: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -805.891770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.891770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.275658 (E_RNA) where: Base-Base interactions energy: -567.227 where: short stacking energy: -245.898 Base-Backbone interact. energy: -0.941 local terms energy: -238.107534 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -71.507 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -783.422838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.422838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.983275 (E_RNA) where: Base-Base interactions energy: -529.014 where: short stacking energy: -216.621 Base-Backbone interact. energy: -1.089 local terms energy: -253.880158 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -74.265 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: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -759.527002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.527002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.663908 (E_RNA) where: Base-Base interactions energy: -526.400 where: short stacking energy: -210.542 Base-Backbone interact. energy: 0.362 local terms energy: -234.625013 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -61.198 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: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -679.774856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.774856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.641346 (E_RNA) where: Base-Base interactions energy: -451.039 where: short stacking energy: -203.031 Base-Backbone interact. energy: -1.654 local terms energy: -227.948770 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -59.738 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: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -662.020878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.020878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.212367 (E_RNA) where: Base-Base interactions energy: -449.186 where: short stacking energy: -201.987 Base-Backbone interact. energy: -0.491 local terms energy: -212.535618 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -54.231 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -636.398186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.398186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.603097 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -199.475 Base-Backbone interact. energy: 0.639 local terms energy: -215.514860 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: 3.205 (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: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -599.505984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.505984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091796 (E_RNA) where: Base-Base interactions energy: -407.624 where: short stacking energy: -173.531 Base-Backbone interact. energy: 0.338 local terms energy: -193.806054 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -46.936 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: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -577.697199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.697199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469190 (E_RNA) where: Base-Base interactions energy: -396.636 where: short stacking energy: -175.724 Base-Backbone interact. energy: 1.816 local terms energy: -183.649645 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -40.864 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: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -582.138347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.138347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.650532 (E_RNA) where: Base-Base interactions energy: -389.414 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.298 local terms energy: -193.938373 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -47.540 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: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -841.532367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.532367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.681913 (E_RNA) where: Base-Base interactions energy: -582.219 where: short stacking energy: -236.567 Base-Backbone interact. energy: -1.337 local terms energy: -258.126338 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -74.227 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -812.485760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.485760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.065340 (E_RNA) where: Base-Base interactions energy: -561.274 where: short stacking energy: -241.122 Base-Backbone interact. energy: -0.462 local terms energy: -251.329634 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -80.153 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: 460 Temperature: 1.000000 Total energy: -779.971227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.971227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.715452 (E_RNA) where: Base-Base interactions energy: -536.521 where: short stacking energy: -231.648 Base-Backbone interact. energy: -0.902 local terms energy: -243.292478 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -69.284 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -777.027832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.027832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.689197 (E_RNA) where: Base-Base interactions energy: -534.349 where: short stacking energy: -225.241 Base-Backbone interact. energy: -0.525 local terms energy: -242.815150 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -72.972 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -681.517184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.517184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.181096 (E_RNA) where: Base-Base interactions energy: -462.537 where: short stacking energy: -201.509 Base-Backbone interact. energy: 0.033 local terms energy: -219.676721 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -62.669 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -658.910928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.910928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.970410 (E_RNA) where: Base-Base interactions energy: -436.530 where: short stacking energy: -187.847 Base-Backbone interact. energy: -0.957 local terms energy: -223.484130 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -53.730 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: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -634.099172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.099172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.971806 (E_RNA) where: Base-Base interactions energy: -445.361 where: short stacking energy: -187.527 Base-Backbone interact. energy: -1.052 local terms energy: -188.558144 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -11.807 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -597.716543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.716543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.712621 (E_RNA) where: Base-Base interactions energy: -392.810 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.674 local terms energy: -208.227679 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 3.996 (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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -600.174701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.174701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.855858 (E_RNA) where: Base-Base interactions energy: -413.077 where: short stacking energy: -178.165 Base-Backbone interact. energy: 0.525 local terms energy: -189.304508 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -553.092063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.092063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.858941 (E_RNA) where: Base-Base interactions energy: -370.092 where: short stacking energy: -152.816 Base-Backbone interact. energy: -1.305 local terms energy: -183.461917 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -844.114187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.114187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.499504 (E_RNA) where: Base-Base interactions energy: -572.442 where: short stacking energy: -249.003 Base-Backbone interact. energy: -0.793 local terms energy: -271.264863 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -83.382 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -811.273735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.273735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.165810 (E_RNA) where: Base-Base interactions energy: -556.178 where: short stacking energy: -242.752 Base-Backbone interact. energy: 0.047 local terms energy: -256.035042 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -79.477 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: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -790.172631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.172631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.666253 (E_RNA) where: Base-Base interactions energy: -538.787 where: short stacking energy: -234.970 Base-Backbone interact. energy: -0.237 local terms energy: -251.641569 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -74.125 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -753.672807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.672807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.943892 (E_RNA) where: Base-Base interactions energy: -508.464 where: short stacking energy: -220.830 Base-Backbone interact. energy: -1.103 local terms energy: -245.377046 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -68.012 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -682.204640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.204640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.549161 (E_RNA) where: Base-Base interactions energy: -465.282 where: short stacking energy: -207.928 Base-Backbone interact. energy: -1.099 local terms energy: -216.167811 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -664.654449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.654449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.948856 (E_RNA) where: Base-Base interactions energy: -451.430 where: short stacking energy: -191.938 Base-Backbone interact. energy: -0.512 local terms energy: -214.007075 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -48.631 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: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -642.001580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.001580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.675217 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -192.434 Base-Backbone interact. energy: -0.791 local terms energy: -210.757034 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -55.763 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: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -616.793751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.793751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.998103 (E_RNA) where: Base-Base interactions energy: -408.886 where: short stacking energy: -163.857 Base-Backbone interact. energy: 0.139 local terms energy: -208.251319 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -600.792591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.792591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.052655 (E_RNA) where: Base-Base interactions energy: -407.181 where: short stacking energy: -177.019 Base-Backbone interact. energy: 1.057 local terms energy: -195.928917 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -54.016 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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -562.100256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.100256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.966727 (E_RNA) where: Base-Base interactions energy: -383.614 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.317 local terms energy: -180.035940 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -41.556 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: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -841.601385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.601385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.960342 (E_RNA) where: Base-Base interactions energy: -580.895 where: short stacking energy: -247.400 Base-Backbone interact. energy: -0.217 local terms energy: -261.848445 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -82.188 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: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -805.941906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.941906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.530662 (E_RNA) where: Base-Base interactions energy: -546.779 where: short stacking energy: -237.171 Base-Backbone interact. energy: 0.705 local terms energy: -260.456602 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -77.557 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -805.194933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.194933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.187843 (E_RNA) where: Base-Base interactions energy: -551.276 where: short stacking energy: -239.536 Base-Backbone interact. energy: -0.663 local terms energy: -255.248917 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -78.981 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -769.063878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.063878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.570599 (E_RNA) where: Base-Base interactions energy: -528.850 where: short stacking energy: -227.021 Base-Backbone interact. energy: -0.705 local terms energy: -240.016235 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -71.128 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -667.836389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.836389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.086957 (E_RNA) where: Base-Base interactions energy: -453.397 where: short stacking energy: -193.329 Base-Backbone interact. energy: -0.284 local terms energy: -214.406740 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -54.007 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: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -648.122801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.122801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.406871 (E_RNA) where: Base-Base interactions energy: -442.022 where: short stacking energy: -182.674 Base-Backbone interact. energy: 1.311 local terms energy: -207.696097 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -54.561 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -622.372641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.372641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.282231 (E_RNA) where: Base-Base interactions energy: -396.572 where: short stacking energy: -172.556 Base-Backbone interact. energy: -1.019 local terms energy: -226.691981 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -52.452 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: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -638.945785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.945785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.415136 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -198.185 Base-Backbone interact. energy: -0.294 local terms energy: -203.503776 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -59.858 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: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -619.190311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.190311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.321260 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -174.882 Base-Backbone interact. energy: -1.562 local terms energy: -192.083327 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -54.118 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: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -561.349207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.349207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.372277 (E_RNA) where: Base-Base interactions energy: -391.524 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.388 local terms energy: -171.460376 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -845.779347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.779347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.256427 (E_RNA) where: Base-Base interactions energy: -585.770 where: short stacking energy: -245.019 Base-Backbone interact. energy: -0.907 local terms energy: -260.579470 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -81.329 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -819.953309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.953309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.785352 (E_RNA) where: Base-Base interactions energy: -568.653 where: short stacking energy: -250.126 Base-Backbone interact. energy: -0.643 local terms energy: -251.488736 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -81.540 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -761.976692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.976692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.179430 (E_RNA) where: Base-Base interactions energy: -525.172 where: short stacking energy: -219.363 Base-Backbone interact. energy: -0.136 local terms energy: -236.871669 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -68.782 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -774.957366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.957366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.600537 (E_RNA) where: Base-Base interactions energy: -542.763 where: short stacking energy: -223.149 Base-Backbone interact. energy: -0.221 local terms energy: -232.616874 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -72.158 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -669.504347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.504347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.354470 (E_RNA) where: Base-Base interactions energy: -459.361 where: short stacking energy: -187.975 Base-Backbone interact. energy: 0.065 local terms energy: -212.058627 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -62.172 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: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -644.934134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.934134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.463207 (E_RNA) where: Base-Base interactions energy: -436.319 where: short stacking energy: -192.440 Base-Backbone interact. energy: -0.406 local terms energy: -208.738432 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -57.616 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: 463 Temperature: 1.200000 Total energy: -630.437392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.437392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.702351 (E_RNA) where: Base-Base interactions energy: -428.996 where: short stacking energy: -184.128 Base-Backbone interact. energy: -0.072 local terms energy: -204.634712 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -628.241171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.241171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.634894 (E_RNA) where: Base-Base interactions energy: -429.832 where: short stacking energy: -181.027 Base-Backbone interact. energy: -0.095 local terms energy: -199.707829 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -51.939 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: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -608.996677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.996677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.501862 (E_RNA) where: Base-Base interactions energy: -406.779 where: short stacking energy: -184.903 Base-Backbone interact. energy: -0.611 local terms energy: -202.111704 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -53.791 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -570.398041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.398041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.953960 (E_RNA) where: Base-Base interactions energy: -374.133 where: short stacking energy: -165.957 Base-Backbone interact. energy: 0.129 local terms energy: -196.949956 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -825.409578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.409578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.812104 (E_RNA) where: Base-Base interactions energy: -567.765 where: short stacking energy: -242.322 Base-Backbone interact. energy: -1.370 local terms energy: -256.677317 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -77.684 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -819.194968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.194968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.909349 (E_RNA) where: Base-Base interactions energy: -549.913 where: short stacking energy: -240.312 Base-Backbone interact. energy: -0.562 local terms energy: -270.434090 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -79.464 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -786.863786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.863786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.090917 (E_RNA) where: Base-Base interactions energy: -548.357 where: short stacking energy: -211.225 Base-Backbone interact. energy: -0.491 local terms energy: -240.243177 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -70.823 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: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -772.948328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.948328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.115282 (E_RNA) where: Base-Base interactions energy: -528.465 where: short stacking energy: -229.631 Base-Backbone interact. energy: -0.750 local terms energy: -244.899792 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -69.804 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: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -661.062910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.062910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.172691 (E_RNA) where: Base-Base interactions energy: -439.270 where: short stacking energy: -203.572 Base-Backbone interact. energy: 3.797 local terms energy: -227.699472 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -64.814 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: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -655.805719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.805719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.753274 (E_RNA) where: Base-Base interactions energy: -449.400 where: short stacking energy: -195.803 Base-Backbone interact. energy: -0.355 local terms energy: -206.998451 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.871 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: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -623.502250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.502250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.929578 (E_RNA) where: Base-Base interactions energy: -412.393 where: short stacking energy: -185.887 Base-Backbone interact. energy: -0.347 local terms energy: -212.188946 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -56.510 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -608.956546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.956546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.166787 (E_RNA) where: Base-Base interactions energy: -407.575 where: short stacking energy: -170.149 Base-Backbone interact. energy: -1.371 local terms energy: -201.221001 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -45.823 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: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -586.920494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.920494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.827511 (E_RNA) where: Base-Base interactions energy: -389.729 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.652 local terms energy: -197.445846 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -51.070 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: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -569.726037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.726037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.205623 (E_RNA) where: Base-Base interactions energy: -389.694 where: short stacking energy: -161.073 Base-Backbone interact. energy: 0.643 local terms energy: -182.155047 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -43.453 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: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -805.830728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.830728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.382863 (E_RNA) where: Base-Base interactions energy: -551.285 where: short stacking energy: -232.570 Base-Backbone interact. energy: -1.359 local terms energy: -253.739473 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -70.928 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -842.920276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.920276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.705180 (E_RNA) where: Base-Base interactions energy: -570.713 where: short stacking energy: -244.836 Base-Backbone interact. energy: 0.168 local terms energy: -273.160553 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -81.611 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -794.691323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.691323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.279028 (E_RNA) where: Base-Base interactions energy: -562.132 where: short stacking energy: -242.376 Base-Backbone interact. energy: -1.211 local terms energy: -231.936449 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -75.005 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: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -756.354686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.354686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.151054 (E_RNA) where: Base-Base interactions energy: -518.266 where: short stacking energy: -215.301 Base-Backbone interact. energy: 0.747 local terms energy: -239.632288 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -68.863 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -645.059615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.059615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.051940 (E_RNA) where: Base-Base interactions energy: -432.278 where: short stacking energy: -201.895 Base-Backbone interact. energy: -0.559 local terms energy: -213.214544 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -670.357227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.357227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.923195 (E_RNA) where: Base-Base interactions energy: -454.160 where: short stacking energy: -211.864 Base-Backbone interact. energy: 1.842 local terms energy: -218.604718 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -60.435 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: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -623.620972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.620972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.248409 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -175.009 Base-Backbone interact. energy: 0.417 local terms energy: -201.256434 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -54.150 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -597.247843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.247843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.406746 (E_RNA) where: Base-Base interactions energy: -389.311 where: short stacking energy: -167.387 Base-Backbone interact. energy: 0.151 local terms energy: -210.246103 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -46.781 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: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -637.874393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.874393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.579034 (E_RNA) where: Base-Base interactions energy: -451.025 where: short stacking energy: -178.487 Base-Backbone interact. energy: 0.248 local terms energy: -188.802955 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -61.282 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: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -583.868726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.868726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.861728 (E_RNA) where: Base-Base interactions energy: -394.389 where: short stacking energy: -155.025 Base-Backbone interact. energy: 0.001 local terms energy: -190.472854 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -850.707606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.707606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.897384 (E_RNA) where: Base-Base interactions energy: -582.750 where: short stacking energy: -250.259 Base-Backbone interact. energy: -0.567 local terms energy: -268.580959 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -78.753 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -799.714181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.714181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.429150 (E_RNA) where: Base-Base interactions energy: -544.798 where: short stacking energy: -248.829 Base-Backbone interact. energy: -0.113 local terms energy: -255.517545 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -73.554 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: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -784.676269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.676269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.328969 (E_RNA) where: Base-Base interactions energy: -542.556 where: short stacking energy: -237.436 Base-Backbone interact. energy: -0.435 local terms energy: -243.337597 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -79.290 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: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -728.942820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.942820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.872398 (E_RNA) where: Base-Base interactions energy: -505.171 where: short stacking energy: -214.679 Base-Backbone interact. energy: -0.136 local terms energy: -224.565177 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -69.693 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: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -670.446967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.446967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.752283 (E_RNA) where: Base-Base interactions energy: -459.850 where: short stacking energy: -193.405 Base-Backbone interact. energy: -0.649 local terms energy: -211.252902 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -58.443 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -648.190633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.190633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.192822 (E_RNA) where: Base-Base interactions energy: -438.406 where: short stacking energy: -191.383 Base-Backbone interact. energy: -0.794 local terms energy: -209.992169 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -57.556 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: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -638.041953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.041953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.015071 (E_RNA) where: Base-Base interactions energy: -421.417 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.470 local terms energy: -218.127787 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -55.077 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: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -605.468953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.468953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.338306 (E_RNA) where: Base-Base interactions energy: -395.953 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.371 local terms energy: -210.014487 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -614.954052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.954052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.165739 (E_RNA) where: Base-Base interactions energy: -418.492 where: short stacking energy: -189.524 Base-Backbone interact. energy: -0.236 local terms energy: -196.437462 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -570.149273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.149273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.583996 (E_RNA) where: Base-Base interactions energy: -387.583 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.643 local terms energy: -183.357698 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -40.664 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: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -843.825005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.825005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.387752 (E_RNA) where: Base-Base interactions energy: -572.862 where: short stacking energy: -248.227 Base-Backbone interact. energy: -1.619 local terms energy: -269.907050 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -81.611 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -815.528838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.528838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.203014 (E_RNA) where: Base-Base interactions energy: -552.806 where: short stacking energy: -241.179 Base-Backbone interact. energy: 0.011 local terms energy: -263.407794 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -77.032 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: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -776.488865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.488865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.855357 (E_RNA) where: Base-Base interactions energy: -528.522 where: short stacking energy: -226.231 Base-Backbone interact. energy: -0.551 local terms energy: -247.782401 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -74.512 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: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -719.416392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.416392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.971486 (E_RNA) where: Base-Base interactions energy: -487.379 where: short stacking energy: -208.974 Base-Backbone interact. energy: -0.909 local terms energy: -233.683303 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -65.584 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -665.448128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.448128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.613039 (E_RNA) where: Base-Base interactions energy: -447.928 where: short stacking energy: -207.895 Base-Backbone interact. energy: -0.302 local terms energy: -218.382827 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -61.467 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: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -651.273039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.273039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.796662 (E_RNA) where: Base-Base interactions energy: -435.408 where: short stacking energy: -197.117 Base-Backbone interact. energy: 1.400 local terms energy: -218.788006 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -56.631 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: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -634.171334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.171334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.297447 (E_RNA) where: Base-Base interactions energy: -415.124 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.846 local terms energy: -220.327740 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -58.630 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: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -622.064485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.064485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.170469 (E_RNA) where: Base-Base interactions energy: -408.632 where: short stacking energy: -185.055 Base-Backbone interact. energy: -1.244 local terms energy: -214.294474 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -56.633 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: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -575.256331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.256331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.134751 (E_RNA) where: Base-Base interactions energy: -382.205 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.284 local terms energy: -193.645267 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -44.277 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: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -570.925249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.925249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.565633 (E_RNA) where: Base-Base interactions energy: -374.638 where: short stacking energy: -157.289 Base-Backbone interact. energy: -2.745 local terms energy: -195.182661 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -48.220 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: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -842.866136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.866136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.272877 (E_RNA) where: Base-Base interactions energy: -584.763 where: short stacking energy: -244.464 Base-Backbone interact. energy: 0.365 local terms energy: -259.875596 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -76.467 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -821.621164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.621164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.996747 (E_RNA) where: Base-Base interactions energy: -553.622 where: short stacking energy: -237.321 Base-Backbone interact. energy: -0.393 local terms energy: -268.982042 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -79.660 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -782.668194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.668194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.818157 (E_RNA) where: Base-Base interactions energy: -532.402 where: short stacking energy: -237.817 Base-Backbone interact. energy: -0.858 local terms energy: -250.558307 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -73.166 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: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -715.914522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.914522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.035938 (E_RNA) where: Base-Base interactions energy: -486.144 where: short stacking energy: -212.023 Base-Backbone interact. energy: -0.778 local terms energy: -231.114030 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -62.775 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: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -666.871300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.871300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.173800 (E_RNA) where: Base-Base interactions energy: -442.959 where: short stacking energy: -190.912 Base-Backbone interact. energy: -0.096 local terms energy: -225.118680 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -67.774 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: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -661.558676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.558676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.102597 (E_RNA) where: Base-Base interactions energy: -437.691 where: short stacking energy: -185.136 Base-Backbone interact. energy: -0.576 local terms energy: -223.835368 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -53.732 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: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -653.186319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.186319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.188477 (E_RNA) where: Base-Base interactions energy: -434.474 where: short stacking energy: -190.376 Base-Backbone interact. energy: -0.058 local terms energy: -219.656137 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -58.476 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: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -613.394010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.394010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.484014 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -174.965 Base-Backbone interact. energy: -0.458 local terms energy: -202.910696 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -51.875 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: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -611.281371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.281371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.641465 (E_RNA) where: Base-Base interactions energy: -400.380 where: short stacking energy: -165.044 Base-Backbone interact. energy: -1.877 local terms energy: -209.384641 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -576.261553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.261553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.570060 (E_RNA) where: Base-Base interactions energy: -385.678 where: short stacking energy: -156.895 Base-Backbone interact. energy: 2.691 local terms energy: -194.583469 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -48.795 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: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -833.473114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.473114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.212934 (E_RNA) where: Base-Base interactions energy: -574.975 where: short stacking energy: -248.868 Base-Backbone interact. energy: -0.354 local terms energy: -258.884307 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -74.908 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: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -820.718381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.718381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.130745 (E_RNA) where: Base-Base interactions energy: -562.780 where: short stacking energy: -218.670 Base-Backbone interact. energy: -1.220 local terms energy: -257.131307 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -73.473 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: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -781.617492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.617492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.388753 (E_RNA) where: Base-Base interactions energy: -533.734 where: short stacking energy: -224.627 Base-Backbone interact. energy: -1.212 local terms energy: -247.443337 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -74.988 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: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -733.561283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.561283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.767254 (E_RNA) where: Base-Base interactions energy: -494.672 where: short stacking energy: -206.382 Base-Backbone interact. energy: -0.350 local terms energy: -239.745557 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -70.993 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: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -651.423666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.423666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.088959 (E_RNA) where: Base-Base interactions energy: -432.483 where: short stacking energy: -194.335 Base-Backbone interact. energy: -1.164 local terms energy: -219.441185 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -53.646 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: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -653.027081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.027081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.002667 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -183.998 Base-Backbone interact. energy: 0.036 local terms energy: -227.073589 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -60.951 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -641.480289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.480289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.135696 (E_RNA) where: Base-Base interactions energy: -417.556 where: short stacking energy: -184.591 Base-Backbone interact. energy: -0.275 local terms energy: -224.305388 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -626.063043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.063043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.339667 (E_RNA) where: Base-Base interactions energy: -427.281 where: short stacking energy: -181.447 Base-Backbone interact. energy: -1.569 local terms energy: -198.489552 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -597.123087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.123087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.697909 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -175.246 Base-Backbone interact. energy: -0.123 local terms energy: -186.569418 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -54.419 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: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -550.505029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.505029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.415934 (E_RNA) where: Base-Base interactions energy: -373.401 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.441 local terms energy: -178.573697 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -40.229 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: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -831.868694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.868694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.733322 (E_RNA) where: Base-Base interactions energy: -577.565 where: short stacking energy: -244.748 Base-Backbone interact. energy: -0.760 local terms energy: -254.407932 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -76.089 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -809.398380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.398380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.911930 (E_RNA) where: Base-Base interactions energy: -568.681 where: short stacking energy: -239.407 Base-Backbone interact. energy: 0.660 local terms energy: -241.890485 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -70.701 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -795.896509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.896509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.272287 (E_RNA) where: Base-Base interactions energy: -554.381 where: short stacking energy: -233.410 Base-Backbone interact. energy: -0.881 local terms energy: -242.010041 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -79.077 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -749.105355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.105355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.618313 (E_RNA) where: Base-Base interactions energy: -510.883 where: short stacking energy: -219.067 Base-Backbone interact. energy: -0.198 local terms energy: -240.537674 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -65.695 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: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -657.417608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.417608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.736632 (E_RNA) where: Base-Base interactions energy: -438.057 where: short stacking energy: -197.754 Base-Backbone interact. energy: -0.101 local terms energy: -220.578445 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -51.567 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: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -651.789650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.789650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.531302 (E_RNA) where: Base-Base interactions energy: -421.581 where: short stacking energy: -190.396 Base-Backbone interact. energy: -1.045 local terms energy: -231.905375 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -58.524 Dist. restrs. and SS energy: 2.742 (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: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -671.744666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.744666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.632929 (E_RNA) where: Base-Base interactions energy: -438.381 where: short stacking energy: -188.903 Base-Backbone interact. energy: -0.652 local terms energy: -233.600419 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -62.195 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -613.490147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.490147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.151366 (E_RNA) where: Base-Base interactions energy: -403.499 where: short stacking energy: -176.398 Base-Backbone interact. energy: -0.144 local terms energy: -210.508236 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -605.318705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.318705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.949864 (E_RNA) where: Base-Base interactions energy: -401.652 where: short stacking energy: -164.417 Base-Backbone interact. energy: 0.561 local terms energy: -204.858824 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -42.416 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -578.761298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.761298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.062868 (E_RNA) where: Base-Base interactions energy: -395.825 where: short stacking energy: -165.443 Base-Backbone interact. energy: 1.447 local terms energy: -185.684507 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -831.690365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.690365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.024388 (E_RNA) where: Base-Base interactions energy: -574.633 where: short stacking energy: -230.438 Base-Backbone interact. energy: 1.067 local terms energy: -258.458590 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -76.990 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -805.540893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.540893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.032023 (E_RNA) where: Base-Base interactions energy: -549.181 where: short stacking energy: -240.578 Base-Backbone interact. energy: -0.778 local terms energy: -256.072736 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -75.122 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: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -793.603400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.603400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.863330 (E_RNA) where: Base-Base interactions energy: -552.090 where: short stacking energy: -227.313 Base-Backbone interact. energy: -0.919 local terms energy: -241.853583 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -76.736 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: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -762.870832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.870832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.355756 (E_RNA) where: Base-Base interactions energy: -522.133 where: short stacking energy: -231.642 Base-Backbone interact. energy: -1.007 local terms energy: -241.215680 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -70.237 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -648.365076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.365076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.244125 (E_RNA) where: Base-Base interactions energy: -419.026 where: short stacking energy: -181.389 Base-Backbone interact. energy: -2.124 local terms energy: -228.093790 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -53.458 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: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -651.283359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.283359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.313888 (E_RNA) where: Base-Base interactions energy: -445.362 where: short stacking energy: -196.533 Base-Backbone interact. energy: -0.633 local terms energy: -207.318940 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -52.366 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: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -633.767498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.767498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.076326 (E_RNA) where: Base-Base interactions energy: -429.754 where: short stacking energy: -185.304 Base-Backbone interact. energy: -0.093 local terms energy: -205.229730 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -604.217369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.217369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.471027 (E_RNA) where: Base-Base interactions energy: -417.374 where: short stacking energy: -176.106 Base-Backbone interact. energy: 1.931 local terms energy: -189.027956 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -597.057302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.057302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.082032 (E_RNA) where: Base-Base interactions energy: -410.048 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.630 local terms energy: -187.404007 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -42.407 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: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -591.985622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.985622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.531977 (E_RNA) where: Base-Base interactions energy: -388.430 where: short stacking energy: -167.536 Base-Backbone interact. energy: -1.474 local terms energy: -203.627627 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -843.506261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.506261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.246348 (E_RNA) where: Base-Base interactions energy: -581.000 where: short stacking energy: -231.902 Base-Backbone interact. energy: -0.856 local terms energy: -263.390106 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -79.508 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -805.770740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.770740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.605833 (E_RNA) where: Base-Base interactions energy: -549.418 where: short stacking energy: -240.789 Base-Backbone interact. energy: -0.090 local terms energy: -257.097765 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -73.627 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -790.481045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.481045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.855499 (E_RNA) where: Base-Base interactions energy: -531.641 where: short stacking energy: -227.874 Base-Backbone interact. energy: -1.502 local terms energy: -257.712450 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -75.757 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -767.627773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.627773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.370392 (E_RNA) where: Base-Base interactions energy: -521.880 where: short stacking energy: -227.010 Base-Backbone interact. energy: -3.220 local terms energy: -243.270692 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -73.672 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -659.449478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.449478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.881552 (E_RNA) where: Base-Base interactions energy: -428.685 where: short stacking energy: -190.863 Base-Backbone interact. energy: -0.887 local terms energy: -232.309923 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -60.595 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -641.704935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.704935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.704303 (E_RNA) where: Base-Base interactions energy: -421.867 where: short stacking energy: -187.954 Base-Backbone interact. energy: -0.241 local terms energy: -220.596603 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -638.629263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.629263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.125647 (E_RNA) where: Base-Base interactions energy: -419.245 where: short stacking energy: -180.656 Base-Backbone interact. energy: -0.133 local terms energy: -219.747645 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -631.292188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.292188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.737546 (E_RNA) where: Base-Base interactions energy: -427.014 where: short stacking energy: -182.134 Base-Backbone interact. energy: -1.342 local terms energy: -205.381017 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -51.719 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: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -613.711013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.711013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.159943 (E_RNA) where: Base-Base interactions energy: -398.973 where: short stacking energy: -188.572 Base-Backbone interact. energy: -0.215 local terms energy: -215.971167 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -582.712391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.712391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.026996 (E_RNA) where: Base-Base interactions energy: -395.378 where: short stacking energy: -180.382 Base-Backbone interact. energy: -0.505 local terms energy: -188.144027 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -41.394 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: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -852.271620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.271620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.884138 (E_RNA) where: Base-Base interactions energy: -584.667 where: short stacking energy: -238.418 Base-Backbone interact. energy: -0.562 local terms energy: -267.655015 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -75.874 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -807.726257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.726257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.073835 (E_RNA) where: Base-Base interactions energy: -544.195 where: short stacking energy: -236.119 Base-Backbone interact. energy: -1.533 local terms energy: -263.345642 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -74.983 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: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -777.908121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.908121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.961643 (E_RNA) where: Base-Base interactions energy: -520.402 where: short stacking energy: -224.104 Base-Backbone interact. energy: -1.616 local terms energy: -258.944349 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -72.806 Dist. restrs. and SS energy: 3.054 (S_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: 473 Temperature: 1.050000 Total energy: -755.490781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.490781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.070689 (E_RNA) where: Base-Base interactions energy: -520.442 where: short stacking energy: -222.542 Base-Backbone interact. energy: -0.236 local terms energy: -235.392936 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -75.401 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: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -671.182626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.182626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.932882 (E_RNA) where: Base-Base interactions energy: -451.667 where: short stacking energy: -203.716 Base-Backbone interact. energy: -0.388 local terms energy: -219.878263 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -64.635 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: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -675.794194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.794194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.730511 (E_RNA) where: Base-Base interactions energy: -466.359 where: short stacking energy: -204.724 Base-Backbone interact. energy: -2.636 local terms energy: -207.735838 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -56.932 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -641.548555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.548555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.001379 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -186.128 Base-Backbone interact. energy: -0.681 local terms energy: -215.088802 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -621.777818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.777818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.468392 (E_RNA) where: Base-Base interactions energy: -421.860 where: short stacking energy: -180.246 Base-Backbone interact. energy: -2.020 local terms energy: -199.588389 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -45.393 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: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -602.762689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.762689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.615120 (E_RNA) where: Base-Base interactions energy: -395.256 where: short stacking energy: -163.878 Base-Backbone interact. energy: 0.692 local terms energy: -210.051387 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -599.159882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.159882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.141157 (E_RNA) where: Base-Base interactions energy: -400.547 where: short stacking energy: -169.437 Base-Backbone interact. energy: -1.080 local terms energy: -198.513821 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -52.875 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: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -843.327938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.327938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.338388 (E_RNA) where: Base-Base interactions energy: -583.911 where: short stacking energy: -250.321 Base-Backbone interact. energy: -0.170 local terms energy: -261.256670 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -75.294 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: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -814.704593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.704593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.471901 (E_RNA) where: Base-Base interactions energy: -545.868 where: short stacking energy: -237.660 Base-Backbone interact. energy: -1.789 local terms energy: -268.815349 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -78.016 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -792.154427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.154427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.630219 (E_RNA) where: Base-Base interactions energy: -535.930 where: short stacking energy: -233.882 Base-Backbone interact. energy: -0.468 local terms energy: -258.232267 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -71.934 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -755.932676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.932676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.507834 (E_RNA) where: Base-Base interactions energy: -517.990 where: short stacking energy: -223.806 Base-Backbone interact. energy: -0.814 local terms energy: -237.703917 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -73.456 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: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -677.103898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.103898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.362796 (E_RNA) where: Base-Base interactions energy: -438.388 where: short stacking energy: -203.308 Base-Backbone interact. energy: -1.948 local terms energy: -238.026709 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -58.512 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -653.884803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.884803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.432634 (E_RNA) where: Base-Base interactions energy: -432.942 where: short stacking energy: -201.297 Base-Backbone interact. energy: -0.099 local terms energy: -221.391676 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -629.321934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.321934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.337888 (E_RNA) where: Base-Base interactions energy: -422.471 where: short stacking energy: -180.524 Base-Backbone interact. energy: -0.169 local terms energy: -207.697366 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -56.186 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: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -619.485466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.485466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.831584 (E_RNA) where: Base-Base interactions energy: -414.219 where: short stacking energy: -197.706 Base-Backbone interact. energy: -1.113 local terms energy: -205.499109 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -60.036 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -610.417529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.417529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.909370 (E_RNA) where: Base-Base interactions energy: -401.434 where: short stacking energy: -175.892 Base-Backbone interact. energy: -0.126 local terms energy: -209.349148 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -53.534 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: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -583.249729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.249729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.454737 (E_RNA) where: Base-Base interactions energy: -398.313 where: short stacking energy: -170.218 Base-Backbone interact. energy: 1.290 local terms energy: -187.432371 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -52.600 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: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -837.090587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.090587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.114191 (E_RNA) where: Base-Base interactions energy: -582.061 where: short stacking energy: -239.589 Base-Backbone interact. energy: -0.407 local terms energy: -255.646889 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -77.144 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: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -800.654497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.654497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.803839 (E_RNA) where: Base-Base interactions energy: -552.131 where: short stacking energy: -236.339 Base-Backbone interact. energy: -1.168 local terms energy: -248.504956 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -72.913 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: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -791.993991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.993991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.366978 (E_RNA) where: Base-Base interactions energy: -549.210 where: short stacking energy: -230.905 Base-Backbone interact. energy: -1.541 local terms energy: -241.615805 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -70.080 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: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -712.919769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.919769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.487835 (E_RNA) where: Base-Base interactions energy: -496.194 where: short stacking energy: -194.391 Base-Backbone interact. energy: 0.278 local terms energy: -217.572178 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -60.225 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -666.199818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.199818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.772940 (E_RNA) where: Base-Base interactions energy: -445.936 where: short stacking energy: -185.679 Base-Backbone interact. energy: -1.077 local terms energy: -219.760331 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -50.914 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: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -639.635828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.635828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.130644 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -192.318 Base-Backbone interact. energy: -0.121 local terms energy: -199.963755 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -55.149 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -641.170267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.170267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.726536 (E_RNA) where: Base-Base interactions energy: -413.753 where: short stacking energy: -188.248 Base-Backbone interact. energy: -0.694 local terms energy: -227.279205 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -59.770 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -627.477752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.477752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.547021 (E_RNA) where: Base-Base interactions energy: -428.374 where: short stacking energy: -185.648 Base-Backbone interact. energy: -1.214 local terms energy: -198.959318 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -48.823 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: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -601.125425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.125425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.545243 (E_RNA) where: Base-Base interactions energy: -414.504 where: short stacking energy: -196.643 Base-Backbone interact. energy: -1.616 local terms energy: -187.424856 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -57.922 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: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -604.993028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.993028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.467668 (E_RNA) where: Base-Base interactions energy: -396.890 where: short stacking energy: -183.639 Base-Backbone interact. energy: 1.730 local terms energy: -211.307613 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -838.682067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.682067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.229055 (E_RNA) where: Base-Base interactions energy: -581.223 where: short stacking energy: -241.781 Base-Backbone interact. energy: -0.371 local terms energy: -258.634918 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -77.453 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: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -811.163446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.163446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.545906 (E_RNA) where: Base-Base interactions energy: -559.562 where: short stacking energy: -233.800 Base-Backbone interact. energy: -0.141 local terms energy: -251.842190 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -72.710 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: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -760.928926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.928926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.243421 (E_RNA) where: Base-Base interactions energy: -534.900 where: short stacking energy: -204.172 Base-Backbone interact. energy: 5.651 local terms energy: -231.994447 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -765.833475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.833475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.007157 (E_RNA) where: Base-Base interactions energy: -529.393 where: short stacking energy: -226.810 Base-Backbone interact. energy: 0.485 local terms energy: -239.099034 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -66.005 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -676.226632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.226632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.988376 (E_RNA) where: Base-Base interactions energy: -463.850 where: short stacking energy: -185.010 Base-Backbone interact. energy: 0.330 local terms energy: -214.468395 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -53.666 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: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -656.749910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.749910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.623548 (E_RNA) where: Base-Base interactions energy: -436.180 where: short stacking energy: -184.962 Base-Backbone interact. energy: -0.675 local terms energy: -221.768587 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -61.479 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: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -644.132354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.132354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.479275 (E_RNA) where: Base-Base interactions energy: -430.710 where: short stacking energy: -187.505 Base-Backbone interact. energy: 3.212 local terms energy: -216.980728 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -59.463 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: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -617.082378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.082378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.365581 (E_RNA) where: Base-Base interactions energy: -411.261 where: short stacking energy: -177.402 Base-Backbone interact. energy: 0.510 local terms energy: -207.614272 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -54.169 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: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -605.467480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.467480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.830993 (E_RNA) where: Base-Base interactions energy: -406.963 where: short stacking energy: -174.453 Base-Backbone interact. energy: -0.167 local terms energy: -199.701636 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -49.624 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: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -571.060179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.060179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.018958 (E_RNA) where: Base-Base interactions energy: -382.845 where: short stacking energy: -174.208 Base-Backbone interact. energy: -0.246 local terms energy: -189.928484 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -46.310 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: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -851.753938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.753938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.899446 (E_RNA) where: Base-Base interactions energy: -593.793 where: short stacking energy: -240.948 Base-Backbone interact. energy: 1.304 local terms energy: -261.411205 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -75.899 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: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -800.889093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.889093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.350813 (E_RNA) where: Base-Base interactions energy: -556.651 where: short stacking energy: -221.709 Base-Backbone interact. energy: 1.072 local terms energy: -246.772050 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -65.214 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -754.580195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.580195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.857404 (E_RNA) where: Base-Base interactions energy: -518.716 where: short stacking energy: -213.066 Base-Backbone interact. energy: 1.138 local terms energy: -238.279268 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -55.409 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -785.838768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.838768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.657002 (E_RNA) where: Base-Base interactions energy: -541.102 where: short stacking energy: -219.722 Base-Backbone interact. energy: -1.102 local terms energy: -244.452466 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -69.870 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: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -682.102758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.102758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.539105 (E_RNA) where: Base-Base interactions energy: -461.785 where: short stacking energy: -197.066 Base-Backbone interact. energy: 0.296 local terms energy: -223.050794 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -60.023 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: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -658.418414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.418414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.816963 (E_RNA) where: Base-Base interactions energy: -435.268 where: short stacking energy: -195.351 Base-Backbone interact. energy: -0.139 local terms energy: -223.410141 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -58.419 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -645.820169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.820169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.883846 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -169.846 Base-Backbone interact. energy: -1.392 local terms energy: -222.843168 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -63.776 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -620.904923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.904923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.522965 (E_RNA) where: Base-Base interactions energy: -408.918 where: short stacking energy: -178.261 Base-Backbone interact. energy: 0.324 local terms energy: -214.928625 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -55.974 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -589.801666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.011346 (E_RNA) where: Base-Base interactions energy: -395.254 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.301 local terms energy: -195.456074 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -39.628 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: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -574.363252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.363252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.689084 (E_RNA) where: Base-Base interactions energy: -384.548 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.940 local terms energy: -191.200944 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -52.284 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: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -843.767315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.767315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.550822 (E_RNA) where: Base-Base interactions energy: -570.871 where: short stacking energy: -238.369 Base-Backbone interact. energy: 1.995 local terms energy: -275.674860 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -80.022 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -800.253777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.253777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.692091 (E_RNA) where: Base-Base interactions energy: -560.735 where: short stacking energy: -231.357 Base-Backbone interact. energy: -1.584 local terms energy: -238.373363 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -67.980 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -801.654753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.654753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.753560 (E_RNA) where: Base-Base interactions energy: -552.893 where: short stacking energy: -235.632 Base-Backbone interact. energy: 0.852 local terms energy: -250.712097 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -77.432 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: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -766.576845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.576845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.918746 (E_RNA) where: Base-Base interactions energy: -526.207 where: short stacking energy: -206.844 Base-Backbone interact. energy: 0.348 local terms energy: -242.059680 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -63.767 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -678.478711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.478711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.523315 (E_RNA) where: Base-Base interactions energy: -459.403 where: short stacking energy: -198.255 Base-Backbone interact. energy: -2.271 local terms energy: -217.849583 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -647.394984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.394984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.409091 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -190.427 Base-Backbone interact. energy: -1.408 local terms energy: -213.882108 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -50.002 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: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -639.662826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.662826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.173260 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -184.035 Base-Backbone interact. energy: -0.394 local terms energy: -207.021685 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -632.468402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.468402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.360623 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.304 local terms energy: -210.360533 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -53.717 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -607.504478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.504478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.922121 (E_RNA) where: Base-Base interactions energy: -398.115 where: short stacking energy: -170.469 Base-Backbone interact. energy: 0.735 local terms energy: -210.541466 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -52.691 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: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -576.370576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.370576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.152659 (E_RNA) where: Base-Base interactions energy: -390.551 where: short stacking energy: -154.791 Base-Backbone interact. energy: 1.156 local terms energy: -189.757613 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -845.134068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.134068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.827083 (E_RNA) where: Base-Base interactions energy: -593.968 where: short stacking energy: -234.996 Base-Backbone interact. energy: -0.728 local terms energy: -251.131372 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -79.300 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: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -801.802333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.802333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.883330 (E_RNA) where: Base-Base interactions energy: -541.930 where: short stacking energy: -228.822 Base-Backbone interact. energy: -0.987 local terms energy: -261.966655 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -72.001 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -797.377481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.377481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.004418 (E_RNA) where: Base-Base interactions energy: -543.111 where: short stacking energy: -233.506 Base-Backbone interact. energy: -0.611 local terms energy: -255.282155 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -79.348 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: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -752.224783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.224783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.293144 (E_RNA) where: Base-Base interactions energy: -516.820 where: short stacking energy: -193.210 Base-Backbone interact. energy: -1.139 local terms energy: -235.334598 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -61.279 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: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -675.533395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.533395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.187350 (E_RNA) where: Base-Base interactions energy: -462.780 where: short stacking energy: -193.229 Base-Backbone interact. energy: -0.387 local terms energy: -214.020052 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -52.969 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: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -650.174237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.174237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.395143 (E_RNA) where: Base-Base interactions energy: -437.836 where: short stacking energy: -196.757 Base-Backbone interact. energy: -0.364 local terms energy: -213.195161 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -58.310 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: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -629.594688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.594688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.713064 (E_RNA) where: Base-Base interactions energy: -430.591 where: short stacking energy: -190.427 Base-Backbone interact. energy: -1.757 local terms energy: -197.365519 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -53.225 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: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -617.732483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.732483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.951120 (E_RNA) where: Base-Base interactions energy: -422.210 where: short stacking energy: -183.912 Base-Backbone interact. energy: 0.009 local terms energy: -197.750662 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -55.904 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: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -598.211030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.211030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.573748 (E_RNA) where: Base-Base interactions energy: -413.318 where: short stacking energy: -175.366 Base-Backbone interact. energy: 0.141 local terms energy: -186.396318 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -45.398 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: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -574.133916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.133916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.657049 (E_RNA) where: Base-Base interactions energy: -369.277 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.039 local terms energy: -205.341144 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -39.932 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: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -847.547913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.547913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.942642 (E_RNA) where: Base-Base interactions energy: -574.179 where: short stacking energy: -254.690 Base-Backbone interact. energy: -0.240 local terms energy: -273.523652 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -79.970 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -787.944893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.944893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.466293 (E_RNA) where: Base-Base interactions energy: -550.484 where: short stacking energy: -232.003 Base-Backbone interact. energy: 0.592 local terms energy: -240.574065 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -71.103 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -809.798688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.798688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.418459 (E_RNA) where: Base-Base interactions energy: -560.967 where: short stacking energy: -239.656 Base-Backbone interact. energy: -0.193 local terms energy: -250.258420 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -75.675 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: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -757.696821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.696821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.891113 (E_RNA) where: Base-Base interactions energy: -524.355 where: short stacking energy: -222.775 Base-Backbone interact. energy: -0.569 local terms energy: -232.966878 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -65.673 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: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -705.854885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.854885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.793765 (E_RNA) where: Base-Base interactions energy: -487.174 where: short stacking energy: -210.202 Base-Backbone interact. energy: 1.121 local terms energy: -220.741144 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -641.824160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.824160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.586865 (E_RNA) where: Base-Base interactions energy: -420.711 where: short stacking energy: -185.837 Base-Backbone interact. energy: 1.350 local terms energy: -223.226653 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -56.343 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: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -635.831445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.831445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.351553 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -181.984 Base-Backbone interact. energy: -0.957 local terms energy: -231.508557 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -57.518 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: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -616.838860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.838860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.258501 (E_RNA) where: Base-Base interactions energy: -407.375 where: short stacking energy: -184.238 Base-Backbone interact. energy: -0.036 local terms energy: -210.847787 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -51.035 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: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -586.528946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.528946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426694 (E_RNA) where: Base-Base interactions energy: -388.874 where: short stacking energy: -161.605 Base-Backbone interact. energy: -1.740 local terms energy: -197.812552 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -40.585 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: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -573.391886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.391886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.260920 (E_RNA) where: Base-Base interactions energy: -379.489 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.056 local terms energy: -194.716648 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -45.399 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: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -838.247182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.247182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.037840 (E_RNA) where: Base-Base interactions energy: -578.060 where: short stacking energy: -243.056 Base-Backbone interact. energy: 0.494 local terms energy: -261.471179 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -75.622 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -802.402760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.402760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.991895 (E_RNA) where: Base-Base interactions energy: -548.242 where: short stacking energy: -234.311 Base-Backbone interact. energy: -0.379 local terms energy: -254.371307 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -56.578 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -75.687 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -796.050730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.050730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.561856 (E_RNA) where: Base-Base interactions energy: -559.142 where: short stacking energy: -235.271 Base-Backbone interact. energy: -0.017 local terms energy: -238.403119 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -76.928 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: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -772.955951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.955951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.480481 (E_RNA) where: Base-Base interactions energy: -542.385 where: short stacking energy: -218.738 Base-Backbone interact. energy: -1.531 local terms energy: -230.564636 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -70.489 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: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -755.705122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.705122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.738894 (E_RNA) where: Base-Base interactions energy: -510.309 where: short stacking energy: -209.064 Base-Backbone interact. energy: -1.019 local terms energy: -245.410192 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -67.242 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: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -661.257351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.257351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.635116 (E_RNA) where: Base-Base interactions energy: -443.133 where: short stacking energy: -194.818 Base-Backbone interact. energy: -1.835 local terms energy: -217.667932 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -57.351 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: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -641.136869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.136869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.668439 (E_RNA) where: Base-Base interactions energy: -411.612 where: short stacking energy: -194.381 Base-Backbone interact. energy: -0.050 local terms energy: -230.005937 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -60.625 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: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -626.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.984016 (E_RNA) where: Base-Base interactions energy: -421.815 where: short stacking energy: -182.956 Base-Backbone interact. energy: -0.700 local terms energy: -204.468759 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -604.016526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.016526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.910566 (E_RNA) where: Base-Base interactions energy: -409.214 where: short stacking energy: -179.678 Base-Backbone interact. energy: -0.335 local terms energy: -195.361327 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -57.480 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -592.989637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.989637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.706119 (E_RNA) where: Base-Base interactions energy: -394.329 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.433 local terms energy: -198.943494 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -45.217 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: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -835.634714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.634714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.468867 (E_RNA) where: Base-Base interactions energy: -581.233 where: short stacking energy: -236.971 Base-Backbone interact. energy: 0.356 local terms energy: -255.592616 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -77.927 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -795.388585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.388585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.956967 (E_RNA) where: Base-Base interactions energy: -540.670 where: short stacking energy: -220.455 Base-Backbone interact. energy: -0.234 local terms energy: -255.052857 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -75.906 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -794.500371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.500371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.937985 (E_RNA) where: Base-Base interactions energy: -556.432 where: short stacking energy: -232.559 Base-Backbone interact. energy: -1.383 local terms energy: -238.122856 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -76.381 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: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -772.249468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.249468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.178024 (E_RNA) where: Base-Base interactions energy: -531.128 where: short stacking energy: -235.725 Base-Backbone interact. energy: -0.652 local terms energy: -241.398465 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -72.943 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: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -743.042706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.042706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.743249 (E_RNA) where: Base-Base interactions energy: -511.451 where: short stacking energy: -209.723 Base-Backbone interact. energy: -0.349 local terms energy: -231.942975 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -69.937 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: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -636.210597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.210597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.998247 (E_RNA) where: Base-Base interactions energy: -439.706 where: short stacking energy: -189.500 Base-Backbone interact. energy: -0.279 local terms energy: -197.013092 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -633.701993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.701993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.536220 (E_RNA) where: Base-Base interactions energy: -423.734 where: short stacking energy: -187.126 Base-Backbone interact. energy: -0.502 local terms energy: -212.300034 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -56.289 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -615.555845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.555845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.130138 (E_RNA) where: Base-Base interactions energy: -398.161 where: short stacking energy: -170.716 Base-Backbone interact. energy: -1.181 local terms energy: -217.788348 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -56.281 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: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -588.556342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.556342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.736387 (E_RNA) where: Base-Base interactions energy: -393.075 where: short stacking energy: -177.201 Base-Backbone interact. energy: -1.612 local terms energy: -195.049376 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -48.079 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: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -575.881091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.881091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.810225 (E_RNA) where: Base-Base interactions energy: -375.653 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.399 local terms energy: -200.759120 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -835.152360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.152360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.799168 (E_RNA) where: Base-Base interactions energy: -575.002 where: short stacking energy: -244.816 Base-Backbone interact. energy: 0.041 local terms energy: -261.838845 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -79.183 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: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -805.548711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.548711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.342266 (E_RNA) where: Base-Base interactions energy: -548.706 where: short stacking energy: -226.916 Base-Backbone interact. energy: -1.014 local terms energy: -256.622289 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -72.809 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: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -783.395372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.395372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.108709 (E_RNA) where: Base-Base interactions energy: -546.435 where: short stacking energy: -230.421 Base-Backbone interact. energy: -0.374 local terms energy: -238.299588 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -73.044 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: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -763.269929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.269929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.816300 (E_RNA) where: Base-Base interactions energy: -519.247 where: short stacking energy: -224.887 Base-Backbone interact. energy: -0.967 local terms energy: -243.602345 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -64.888 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: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -728.794975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.794975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.197091 (E_RNA) where: Base-Base interactions energy: -507.247 where: short stacking energy: -201.001 Base-Backbone interact. energy: -0.410 local terms energy: -223.540463 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -61.060 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: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -636.025416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.025416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.101363 (E_RNA) where: Base-Base interactions energy: -435.392 where: short stacking energy: -181.365 Base-Backbone interact. energy: 0.663 local terms energy: -202.371885 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -58.082 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: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -618.472780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.472780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.004112 (E_RNA) where: Base-Base interactions energy: -416.427 where: short stacking energy: -178.559 Base-Backbone interact. energy: -0.631 local terms energy: -201.945952 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -632.152644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.152644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.683553 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -175.704 Base-Backbone interact. energy: -0.309 local terms energy: -211.119113 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -54.374 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -610.352942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.352942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.219610 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -185.020 Base-Backbone interact. energy: 0.622 local terms energy: -193.024896 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -47.149 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: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -586.391820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.391820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.899527 (E_RNA) where: Base-Base interactions energy: -394.944 where: short stacking energy: -174.537 Base-Backbone interact. energy: -0.241 local terms energy: -192.715122 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -52.476 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: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -841.498655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.498655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.098756 (E_RNA) where: Base-Base interactions energy: -577.647 where: short stacking energy: -235.618 Base-Backbone interact. energy: -0.492 local terms energy: -264.960146 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -78.196 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: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -804.569609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.569609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.674066 (E_RNA) where: Base-Base interactions energy: -557.585 where: short stacking energy: -233.640 Base-Backbone interact. energy: -0.379 local terms energy: -248.710264 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -67.518 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -786.840411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.840411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.982548 (E_RNA) where: Base-Base interactions energy: -534.818 where: short stacking energy: -218.396 Base-Backbone interact. energy: -1.134 local terms energy: -253.030573 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -77.514 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: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -778.122197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.122197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.078367 (E_RNA) where: Base-Base interactions energy: -554.232 where: short stacking energy: -236.368 Base-Backbone interact. energy: -0.052 local terms energy: -224.794758 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -75.361 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -746.691371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.691371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.524526 (E_RNA) where: Base-Base interactions energy: -508.491 where: short stacking energy: -216.774 Base-Backbone interact. energy: -0.946 local terms energy: -238.087247 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -72.576 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: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -647.132865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.132865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.958318 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -203.720 Base-Backbone interact. energy: -1.092 local terms energy: -209.167731 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -55.524 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: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -641.488726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.488726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.932034 (E_RNA) where: Base-Base interactions energy: -429.261 where: short stacking energy: -186.747 Base-Backbone interact. energy: -0.987 local terms energy: -212.683370 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -53.984 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: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -620.014791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.014791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.321123 (E_RNA) where: Base-Base interactions energy: -411.079 where: short stacking energy: -158.201 Base-Backbone interact. energy: 1.732 local terms energy: -210.974108 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -53.339 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: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -594.534197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.534197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.086071 (E_RNA) where: Base-Base interactions energy: -389.509 where: short stacking energy: -153.306 Base-Backbone interact. energy: -0.256 local terms energy: -205.321831 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -50.812 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: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -594.610695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.610695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.726782 (E_RNA) where: Base-Base interactions energy: -396.121 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.268 local terms energy: -199.338544 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -840.628040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.628040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.754953 (E_RNA) where: Base-Base interactions energy: -577.103 where: short stacking energy: -243.275 Base-Backbone interact. energy: -0.375 local terms energy: -264.277613 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -78.118 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: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -812.381747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.381747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.688277 (E_RNA) where: Base-Base interactions energy: -550.458 where: short stacking energy: -235.752 Base-Backbone interact. energy: -0.152 local terms energy: -262.078691 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -75.139 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -795.661990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.661990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.358868 (E_RNA) where: Base-Base interactions energy: -556.746 where: short stacking energy: -234.325 Base-Backbone interact. energy: 0.453 local terms energy: -240.066232 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -75.761 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: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -772.406687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.406687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.946178 (E_RNA) where: Base-Base interactions energy: -526.725 where: short stacking energy: -223.586 Base-Backbone interact. energy: -1.335 local terms energy: -244.886718 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -72.598 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -738.250227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.250227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.704065 (E_RNA) where: Base-Base interactions energy: -510.992 where: short stacking energy: -200.272 Base-Backbone interact. energy: -0.458 local terms energy: -227.254381 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -63.516 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: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -676.386821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.386821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.775816 (E_RNA) where: Base-Base interactions energy: -450.968 where: short stacking energy: -207.628 Base-Backbone interact. energy: -0.441 local terms energy: -225.366340 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -62.108 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: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -617.886709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.886709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.732800 (E_RNA) where: Base-Base interactions energy: -410.166 where: short stacking energy: -173.746 Base-Backbone interact. energy: -1.199 local terms energy: -207.368214 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -48.786 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: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -604.812758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.812758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.515775 (E_RNA) where: Base-Base interactions energy: -396.849 where: short stacking energy: -162.265 Base-Backbone interact. energy: -1.086 local terms energy: -208.580357 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -562.062582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.062582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.457706 (E_RNA) where: Base-Base interactions energy: -377.664 where: short stacking energy: -160.353 Base-Backbone interact. energy: 1.740 local terms energy: -186.533883 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -562.913317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.913317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.997227 (E_RNA) where: Base-Base interactions energy: -370.071 where: short stacking energy: -157.906 Base-Backbone interact. energy: 5.200 local terms energy: -199.126324 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -41.987 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: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -836.513276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.513276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.083836 (E_RNA) where: Base-Base interactions energy: -583.698 where: short stacking energy: -240.496 Base-Backbone interact. energy: -0.633 local terms energy: -253.753012 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -77.650 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: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -832.431737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.431737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.070164 (E_RNA) where: Base-Base interactions energy: -562.742 where: short stacking energy: -253.562 Base-Backbone interact. energy: -0.707 local terms energy: -269.621123 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -75.396 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -797.750831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.750831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.667014 (E_RNA) where: Base-Base interactions energy: -542.994 where: short stacking energy: -227.606 Base-Backbone interact. energy: -0.365 local terms energy: -256.307546 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -73.844 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -783.357718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.357718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.196312 (E_RNA) where: Base-Base interactions energy: -544.576 where: short stacking energy: -227.160 Base-Backbone interact. energy: -0.576 local terms energy: -239.044445 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -73.620 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: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -732.031536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.031536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.279721 (E_RNA) where: Base-Base interactions energy: -505.688 where: short stacking energy: -214.452 Base-Backbone interact. energy: -0.354 local terms energy: -226.237705 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -67.708 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -654.613057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.613057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.336354 (E_RNA) where: Base-Base interactions energy: -425.129 where: short stacking energy: -195.487 Base-Backbone interact. energy: 0.078 local terms energy: -230.285662 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -58.835 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: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -621.148133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.148133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.925008 (E_RNA) where: Base-Base interactions energy: -418.529 where: short stacking energy: -171.610 Base-Backbone interact. energy: 12.106 local terms energy: -215.501946 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -627.382345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.382345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.432350 (E_RNA) where: Base-Base interactions energy: -417.442 where: short stacking energy: -180.144 Base-Backbone interact. energy: 0.729 local terms energy: -212.718989 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -57.156 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: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -573.598710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.035010 (E_RNA) where: Base-Base interactions energy: -394.053 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.053 local terms energy: -180.929573 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -41.695 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: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -561.253178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.253178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.412361 (E_RNA) where: Base-Base interactions energy: -365.753 where: short stacking energy: -156.183 Base-Backbone interact. energy: -1.086 local terms energy: -198.573074 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 4.159 (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: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -842.444669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.444669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.069430 (E_RNA) where: Base-Base interactions energy: -586.197 where: short stacking energy: -247.478 Base-Backbone interact. energy: -0.192 local terms energy: -257.680050 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -84.006 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: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -816.017398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.017398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.793213 (E_RNA) where: Base-Base interactions energy: -561.077 where: short stacking energy: -239.712 Base-Backbone interact. energy: -0.550 local terms energy: -255.165908 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -76.619 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: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -787.129541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.129541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.871764 (E_RNA) where: Base-Base interactions energy: -529.738 where: short stacking energy: -228.519 Base-Backbone interact. energy: -0.910 local terms energy: -257.223987 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -771.205513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.205513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.611687 (E_RNA) where: Base-Base interactions energy: -525.725 where: short stacking energy: -222.527 Base-Backbone interact. energy: 1.536 local terms energy: -248.422775 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -72.008 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: 487 Temperature: 1.100000 Total energy: -737.857505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.857505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.314664 (E_RNA) where: Base-Base interactions energy: -495.675 where: short stacking energy: -216.773 Base-Backbone interact. energy: -0.023 local terms energy: -242.616992 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -71.247 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -649.638113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.638113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.136720 (E_RNA) where: Base-Base interactions energy: -445.533 where: short stacking energy: -187.651 Base-Backbone interact. energy: -1.265 local terms energy: -203.338531 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -56.113 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: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -624.704673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.704673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.230956 (E_RNA) where: Base-Base interactions energy: -417.624 where: short stacking energy: -179.643 Base-Backbone interact. energy: -0.770 local terms energy: -209.836978 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -58.169 Dist. restrs. and SS energy: 3.526 (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: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -610.636189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.636189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.102423 (E_RNA) where: Base-Base interactions energy: -408.138 where: short stacking energy: -178.133 Base-Backbone interact. energy: -0.294 local terms energy: -202.670027 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -576.435469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.435469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.195408 (E_RNA) where: Base-Base interactions energy: -399.594 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.659 local terms energy: -178.942017 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -587.340124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.502474 (E_RNA) where: Base-Base interactions energy: -388.753 where: short stacking energy: -165.830 Base-Backbone interact. energy: -1.528 local terms energy: -199.220840 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -56.575 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: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -845.129777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.129777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.501410 (E_RNA) where: Base-Base interactions energy: -585.626 where: short stacking energy: -248.247 Base-Backbone interact. energy: -0.174 local terms energy: -260.700831 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -79.574 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: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -822.450888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.450888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.366196 (E_RNA) where: Base-Base interactions energy: -564.341 where: short stacking energy: -241.444 Base-Backbone interact. energy: -1.036 local terms energy: -257.988976 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -74.975 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -784.891406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.891406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.507048 (E_RNA) where: Base-Base interactions energy: -539.387 where: short stacking energy: -228.809 Base-Backbone interact. energy: 0.192 local terms energy: -247.311692 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -70.427 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: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -766.010416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.010416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.743887 (E_RNA) where: Base-Base interactions energy: -538.146 where: short stacking energy: -221.277 Base-Backbone interact. energy: -1.902 local terms energy: -228.695888 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -69.743 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -746.707780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.707780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.403451 (E_RNA) where: Base-Base interactions energy: -513.497 where: short stacking energy: -205.472 Base-Backbone interact. energy: -0.647 local terms energy: -233.260142 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -57.626 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: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -641.173369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.173369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.412060 (E_RNA) where: Base-Base interactions energy: -418.847 where: short stacking energy: -178.111 Base-Backbone interact. energy: -1.487 local terms energy: -221.077566 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -54.143 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -633.385551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.385551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.369464 (E_RNA) where: Base-Base interactions energy: -417.086 where: short stacking energy: -174.994 Base-Backbone interact. energy: -1.367 local terms energy: -216.916824 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -57.066 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: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -617.917060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.917060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.405586 (E_RNA) where: Base-Base interactions energy: -413.348 where: short stacking energy: -176.312 Base-Backbone interact. energy: -1.848 local terms energy: -205.210077 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -48.217 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: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -589.643106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.643106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.172607 (E_RNA) where: Base-Base interactions energy: -388.559 where: short stacking energy: -183.868 Base-Backbone interact. energy: -1.274 local terms energy: -200.339265 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -50.100 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: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -556.269352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.269352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.975377 (E_RNA) where: Base-Base interactions energy: -376.412 where: short stacking energy: -165.058 Base-Backbone interact. energy: -1.148 local terms energy: -180.414512 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -42.704 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: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -844.292879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.292879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.531709 (E_RNA) where: Base-Base interactions energy: -581.079 where: short stacking energy: -255.884 Base-Backbone interact. energy: 0.543 local terms energy: -265.996031 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -82.117 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -787.825108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.825108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.334571 (E_RNA) where: Base-Base interactions energy: -540.332 where: short stacking energy: -233.361 Base-Backbone interact. energy: 0.185 local terms energy: -248.187682 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -72.049 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -809.020268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.020268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.555525 (E_RNA) where: Base-Base interactions energy: -553.988 where: short stacking energy: -231.221 Base-Backbone interact. energy: -0.379 local terms energy: -255.188084 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -76.787 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: 489 Temperature: 1.050000 Total energy: -763.850279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.850279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.238028 (E_RNA) where: Base-Base interactions energy: -534.389 where: short stacking energy: -224.599 Base-Backbone interact. energy: 2.801 local terms energy: -233.650753 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -65.062 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: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -714.919527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.919527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.513758 (E_RNA) where: Base-Base interactions energy: -505.189 where: short stacking energy: -214.895 Base-Backbone interact. energy: -0.376 local terms energy: -213.949379 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -67.215 Dist. restrs. and SS energy: 4.594 (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: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -643.937742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.937742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.424210 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -181.575 Base-Backbone interact. energy: 0.938 local terms energy: -214.456436 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -50.363 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: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -601.578325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.578325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.719674 (E_RNA) where: Base-Base interactions energy: -410.985 where: short stacking energy: -171.650 Base-Backbone interact. energy: -1.661 local terms energy: -190.074129 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -55.943 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: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -591.981372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.981372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.658274 (E_RNA) where: Base-Base interactions energy: -391.229 where: short stacking energy: -175.006 Base-Backbone interact. energy: -0.526 local terms energy: -200.903943 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -591.024517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.024517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.262892 (E_RNA) where: Base-Base interactions energy: -404.181 where: short stacking energy: -181.953 Base-Backbone interact. energy: 0.925 local terms energy: -189.006417 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -54.692 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -568.798588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.798588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.572502 (E_RNA) where: Base-Base interactions energy: -397.968 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.322 local terms energy: -173.282483 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -50.431 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: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -840.617481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.617481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.696300 (E_RNA) where: Base-Base interactions energy: -573.489 where: short stacking energy: -246.021 Base-Backbone interact. energy: -0.535 local terms energy: -269.672109 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -85.515 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -803.683690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.683690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.882153 (E_RNA) where: Base-Base interactions energy: -559.491 where: short stacking energy: -232.169 Base-Backbone interact. energy: 0.030 local terms energy: -244.421635 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -71.457 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -803.024336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.024336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.683877 (E_RNA) where: Base-Base interactions energy: -546.140 where: short stacking energy: -221.440 Base-Backbone interact. energy: 0.849 local terms energy: -258.392317 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -76.143 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: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -754.470666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.470666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.859087 (E_RNA) where: Base-Base interactions energy: -546.667 where: short stacking energy: -220.662 Base-Backbone interact. energy: -1.324 local terms energy: -207.867826 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -62.145 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: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -665.005055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.005055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.604474 (E_RNA) where: Base-Base interactions energy: -441.534 where: short stacking energy: -184.759 Base-Backbone interact. energy: -0.541 local terms energy: -224.529623 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -50.888 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: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -717.747312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.747312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.741272 (E_RNA) where: Base-Base interactions energy: -487.652 where: short stacking energy: -208.435 Base-Backbone interact. energy: 0.658 local terms energy: -231.747893 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -66.042 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: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -649.051036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.051036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.580465 (E_RNA) where: Base-Base interactions energy: -433.162 where: short stacking energy: -195.921 Base-Backbone interact. energy: -0.115 local terms energy: -217.303588 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -57.780 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: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -620.097324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.097324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.122638 (E_RNA) where: Base-Base interactions energy: -408.093 where: short stacking energy: -198.560 Base-Backbone interact. energy: -0.746 local terms energy: -212.283757 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -59.253 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: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -625.692859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.692859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.340066 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -195.639 Base-Backbone interact. energy: 0.277 local terms energy: -200.903337 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -56.826 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: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -580.978254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.978254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.817016 (E_RNA) where: Base-Base interactions energy: -403.739 where: short stacking energy: -165.361 Base-Backbone interact. energy: -1.505 local terms energy: -178.573393 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Seq1_3-6f1dff12_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -826.903805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.903805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.190441 (E_RNA) where: Base-Base interactions energy: -571.392 where: short stacking energy: -243.230 Base-Backbone interact. energy: -0.398 local terms energy: -257.400653 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -78.112 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -797.645124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.645124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.031117 (E_RNA) where: Base-Base interactions energy: -549.589 where: short stacking energy: -243.548 Base-Backbone interact. energy: -1.082 local terms energy: -247.360033 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -75.882 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -776.840214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.840214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.565161 (E_RNA) where: Base-Base interactions energy: -543.742 where: short stacking energy: -234.296 Base-Backbone interact. energy: -0.066 local terms energy: -233.757341 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -70.732 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: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -755.072334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.072334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.648370 (E_RNA) where: Base-Base interactions energy: -521.950 where: short stacking energy: -206.024 Base-Backbone interact. energy: -2.537 local terms energy: -231.161070 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -59.378 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -668.585756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.585756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.911659 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -178.436 Base-Backbone interact. energy: 1.240 local terms energy: -235.415312 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -55.320 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -711.794417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.794417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.020629 (E_RNA) where: Base-Base interactions energy: -491.888 where: short stacking energy: -204.193 Base-Backbone interact. energy: 0.831 local terms energy: -221.963506 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -61.678 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -625.279708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.279708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.293236 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -179.541 Base-Backbone interact. energy: -0.595 local terms energy: -210.312514 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -54.638 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -613.668694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.668694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.236337 (E_RNA) where: Base-Base interactions energy: -409.708 where: short stacking energy: -177.593 Base-Backbone interact. energy: -1.375 local terms energy: -203.153849 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -603.208198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.208198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.306547 (E_RNA) where: Base-Base interactions energy: -398.938 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.654 local terms energy: -205.714076 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -46.296 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: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -581.790009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.790009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.150146 (E_RNA) where: Base-Base interactions energy: -384.588 where: short stacking energy: -153.015 Base-Backbone interact. energy: 0.114 local terms energy: -197.676046 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)