SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S7_RNA-eef35119/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S7_RNA-eef35119/inputs/seq.fa: 1 curr_seq: _UCCUAGGCGCGGCCGCGGCGGCGGAGGCAGCAGCGGCGGCGGCAGUGGCGGCGGCGAAGGUGGCGGCGGCUCGGCCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCUAGGCGCGGCCGCGGCGGCGGAGGCAGCAGCGGCGGCGGCAGUGGCGGCGGCGAAGGUGGCGGCGGCUCGGCCAU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.(((((.((.((....)).)).))))).))....((.((.((.((....)).)).)).))...))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 50, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/S7_RNA-eef35119/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S7_RNA-eef35119/inputs/seq.fa: 1 curr_seq: _UCCUAGGCGCGGCCGCGGCGGCGGAGGCAGCAGCGGCGGCGGCAGUGGCGGCGGCGAAGGUGGCGGCGGCUCGGCCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCUAGGCGCGGCCGCGGCGGCGGAGGCAGCAGCGGCGGCGGCAGUGGCGGCGGCGAAGGUGGCGGCGGCUCGGCCAU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.(((((.((.((....)).)).))))).))....((.((.((.((....)).)).)).))...))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 50, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S7_RNA-eef35119/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S7_RNA-eef35119/inputs/seq.fa: 1 curr_seq: _UCCUAGGCGCGGCCGCGGCGGCGGAGGCAGCAGCGGCGGCGGCAGUGGCGGCGGCGAAGGUGGCGGCGGCUCGGCCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCUAGGCGCGGCCGCGGCGGCGGAGGCAGCAGCGGCGGCGGCAGUGGCGGCGGCGAAGGUGGCGGCGGCUCGGCCAU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.(((((.((.((....)).)).))))).))....((.((.((.((....)).)).)).))...))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 50, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S7_RNA-eef35119/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S7_RNA-eef35119/inputs/seq.fa: 1 curr_seq: _UCCUAGGCGCGGCCGCGGCGGCGGAGGCAGCAGCGGCGGCGGCAGUGGCGGCGGCGAAGGUGGCGGCGGCUCGGCCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCUAGGCGCGGCCGCGGCGGCGGAGGCAGCAGCGGCGGCGGCAGUGGCGGCGGCGAAGGUGGCGGCGGCUCGGCCAU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.(((((.((.((....)).)).))))).))....((.((.((.((....)).)).)).))...))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 50, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S7_RNA-eef35119/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S7_RNA-eef35119/inputs/seq.fa: 1 curr_seq: _UCCUAGGCGCGGCCGCGGCGGCGGAGGCAGCAGCGGCGGCGGCAGUGGCGGCGGCGAAGGUGGCGGCGGCUCGGCCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCUAGGCGCGGCCGCGGCGGCGGAGGCAGCAGCGGCGGCGGCAGUGGCGGCGGCGAAGGUGGCGGCGGCUCGGCCAU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.(((((.((.((....)).)).))))).))....((.((.((.((....)).)).)).))...))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 50, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S7_RNA-eef35119/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S7_RNA-eef35119/inputs/seq.fa: 1 curr_seq: _UCCUAGGCGCGGCCGCGGCGGCGGAGGCAGCAGCGGCGGCGGCAGUGGCGGCGGCGAAGGUGGCGGCGGCUCGGCCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCUAGGCGCGGCCGCGGCGGCGGAGGCAGCAGCGGCGGCGGCAGUGGCGGCGGCGAAGGUGGCGGCGGCUCGGCCAU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.(((((.((.((....)).)).))))).))....((.((.((.((....)).)).)).))...))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 50, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S7_RNA-eef35119/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S7_RNA-eef35119/inputs/seq.fa: 1 curr_seq: _UCCUAGGCGCGGCCGCGGCGGCGGAGGCAGCAGCGGCGGCGGCAGUGGCGGCGGCGAAGGUGGCGGCGGCUCGGCCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCUAGGCGCGGCCGCGGCGGCGGAGGCAGCAGCGGCGGCGGCAGUGGCGGCGGCGAAGGUGGCGGCGGCUCGGCCAU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.(((((.((.((....)).)).))))).))....((.((.((.((....)).)).)).))...))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 50, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S7_RNA-eef35119/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/S7_RNA-eef35119/inputs/seq.fa: 1 curr_seq: _UCCUAGGCGCGGCCGCGGCGGCGGAGGCAGCAGCGGCGGCGGCAGUGGCGGCGGCGAAGGUGGCGGCGGCUCGGCCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCUAGGCGCGGCCGCGGCGGCGGAGGCAGCAGCGGCGGCGGCAGUGGCGGCGGCGAAGGUGGCGGCGGCUCGGCCAU 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((.(((((.((.((....)).)).))))).))....((.((.((.((....)).)).)).))...))).._ nucl1: 21, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 20, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 18, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 17, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 13, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 12, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 11, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 8, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 54, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 53, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 51, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 50, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 48, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 47, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 45, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 44, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 7, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 6, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 5, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 75 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 924.387894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 924.387894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.809221 (E_RNA) where: Base-Base interactions energy: -10.943 where: short stacking energy: -10.943 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1239.197 (S_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: 0.964286 Total energy: 924.387894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 924.387894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.809221 (E_RNA) where: Base-Base interactions energy: -10.943 where: short stacking energy: -10.943 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1239.197 (S_DIST_RNA) chem. 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: 1.028571 Total energy: 924.387894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 924.387894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.809221 (E_RNA) where: Base-Base interactions energy: -10.943 where: short stacking energy: -10.943 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1239.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: 924.387894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 924.387894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.809221 (E_RNA) where: Base-Base interactions energy: -10.943 where: short stacking energy: -10.943 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1239.197 (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: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: 924.387894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 924.387894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.809221 (E_RNA) where: Base-Base interactions energy: -10.943 where: short stacking energy: -10.943 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1239.197 (S_DIST_RNA) chem. 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: 1.221429 Total energy: 924.387894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 924.387894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.809221 (E_RNA) where: Base-Base interactions energy: -10.943 where: short stacking energy: -10.943 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1239.197 (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: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: 924.387894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 924.387894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.809221 (E_RNA) where: Base-Base interactions energy: -10.943 where: short stacking energy: -10.943 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1239.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 924.387894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 924.387894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.809221 (E_RNA) where: Base-Base interactions energy: -10.943 where: short stacking energy: -10.943 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 1239.197 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -231.331741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.331741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.348714 (E_RNA) where: Base-Base interactions energy: -178.256 where: short stacking energy: -159.623 Base-Backbone interact. energy: -1.475 local terms energy: -225.618066 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -55.522 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 174.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: -266.348456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.348456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.765055 (E_RNA) where: Base-Base interactions energy: -210.045 where: short stacking energy: -173.909 Base-Backbone interact. energy: -1.275 local terms energy: -206.445084 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 151.417 (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: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: -118.302964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.302964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.733669 (E_RNA) where: Base-Base interactions energy: -152.086 where: short stacking energy: -128.400 Base-Backbone interact. energy: -0.262 local terms energy: -194.385210 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 228.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: -197.999071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.999071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.735941 (E_RNA) where: Base-Base interactions energy: -173.688 where: short stacking energy: -131.417 Base-Backbone interact. energy: 0.854 local terms energy: -186.901781 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -24.543 Dist. restrs. and SS energy: 161.737 (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: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -198.108179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.108179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.874873 (E_RNA) where: Base-Base interactions energy: -156.216 where: short stacking energy: -113.872 Base-Backbone interact. energy: -0.722 local terms energy: -156.936839 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 115.767 (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: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -166.199811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.199811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.365467 (E_RNA) where: Base-Base interactions energy: -163.331 where: short stacking energy: -115.502 Base-Backbone interact. energy: -0.459 local terms energy: -144.575376 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 142.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: -259.900933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.900933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.224430 (E_RNA) where: Base-Base interactions energy: -181.959 where: short stacking energy: -106.112 Base-Backbone interact. energy: 0.004 local terms energy: -157.269361 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 79.323 (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: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -78.678671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.678671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.287630 (E_RNA) where: Base-Base interactions energy: -93.638 where: short stacking energy: -58.667 Base-Backbone interact. energy: -0.841 local terms energy: -138.808364 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: 2.799 Dist. restrs. and SS energy: 154.609 (S_DIST_RNA) chem. 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: -415.424616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.424616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.432418 (E_RNA) where: Base-Base interactions energy: -288.706 where: short stacking energy: -194.647 Base-Backbone interact. energy: -0.374 local terms energy: -202.352865 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 76.008 (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: 2 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -376.207093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.207093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.473063 (E_RNA) where: Base-Base interactions energy: -234.734 where: short stacking energy: -147.593 Base-Backbone interact. energy: 0.715 local terms energy: -191.454131 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 49.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -305.004864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.004864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.545127 (E_RNA) where: Base-Base interactions energy: -199.111 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.462 local terms energy: -199.972487 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 94.540 (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: 5 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -485.320993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.320993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.991964 (E_RNA) where: Base-Base interactions energy: -347.290 where: short stacking energy: -176.545 Base-Backbone interact. energy: -0.584 local terms energy: -166.118410 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 28.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -299.682030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.682030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.522130 (E_RNA) where: Base-Base interactions energy: -209.928 where: short stacking energy: -107.881 Base-Backbone interact. energy: 0.484 local terms energy: -149.078267 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 58.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -330.835855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.835855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.783425 (E_RNA) where: Base-Base interactions energy: -222.470 where: short stacking energy: -112.576 Base-Backbone interact. energy: -0.888 local terms energy: -145.425080 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 37.948 (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: 6 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -330.551808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.551808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.373682 (E_RNA) where: Base-Base interactions energy: -231.008 where: short stacking energy: -128.632 Base-Backbone interact. energy: -0.663 local terms energy: -144.702736 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 45.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -212.268683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.268683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.539135 (E_RNA) where: Base-Base interactions energy: -158.528 where: short stacking energy: -97.321 Base-Backbone interact. energy: 3.291 local terms energy: -116.302412 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: 59.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -460.066580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.066580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.732096 (E_RNA) where: Base-Base interactions energy: -287.404 where: short stacking energy: -175.646 Base-Backbone interact. energy: -1.674 local terms energy: -215.654647 where: bonds (distance) C4'-P energy: -56.801 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 44.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -486.551325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.551325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.281481 (E_RNA) where: Base-Base interactions energy: -316.510 where: short stacking energy: -145.004 Base-Backbone interact. energy: -0.255 local terms energy: -197.516111 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 27.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -566.196806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.196806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.739526 (E_RNA) where: Base-Base interactions energy: -391.372 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.048 local terms energy: -194.319391 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 19.543 (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: 3 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -348.725669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.725669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.127230 (E_RNA) where: Base-Base interactions energy: -210.693 where: short stacking energy: -147.042 Base-Backbone interact. energy: -1.397 local terms energy: -192.037248 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 55.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -380.131111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.131111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.663556 (E_RNA) where: Base-Base interactions energy: -248.458 where: short stacking energy: -122.005 Base-Backbone interact. energy: -1.183 local terms energy: -158.023147 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -8.306 Dist. restrs. and SS energy: 27.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -427.443433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.443433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.551531 (E_RNA) where: Base-Base interactions energy: -287.472 where: short stacking energy: -141.312 Base-Backbone interact. energy: -0.026 local terms energy: -169.052964 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 29.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -356.175108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.175108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.973083 (E_RNA) where: Base-Base interactions energy: -232.988 where: short stacking energy: -119.032 Base-Backbone interact. energy: -1.550 local terms energy: -155.435490 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 33.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -267.661616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.661616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.202467 (E_RNA) where: Base-Base interactions energy: -171.817 where: short stacking energy: -79.135 Base-Backbone interact. energy: -0.446 local terms energy: -119.939041 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 24.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -545.506041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.506041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.926338 (E_RNA) where: Base-Base interactions energy: -356.425 where: short stacking energy: -168.844 Base-Backbone interact. energy: 0.993 local terms energy: -205.494413 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 15.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -582.349885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.349885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424669 (E_RNA) where: Base-Base interactions energy: -404.975 where: short stacking energy: -183.088 Base-Backbone interact. energy: -2.206 local terms energy: -194.243559 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 19.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -494.028123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.028123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.998969 (E_RNA) where: Base-Base interactions energy: -321.298 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.390 local terms energy: -200.311113 where: bonds (distance) C4'-P energy: -54.163 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 27.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -463.125548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.125548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.209134 (E_RNA) where: Base-Base interactions energy: -299.413 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.645 local terms energy: -189.151497 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 26.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -488.626028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.626028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.437556 (E_RNA) where: Base-Base interactions energy: -319.976 where: short stacking energy: -162.326 Base-Backbone interact. energy: 0.413 local terms energy: -194.875187 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 25.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -436.463375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.463375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.241783 (E_RNA) where: Base-Base interactions energy: -271.903 where: short stacking energy: -148.805 Base-Backbone interact. energy: 2.467 local terms energy: -189.805858 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 22.778 (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: 6 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -392.293148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.293148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.894351 (E_RNA) where: Base-Base interactions energy: -268.995 where: short stacking energy: -128.176 Base-Backbone interact. energy: -0.023 local terms energy: -160.876816 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -18.019 Dist. restrs. and SS energy: 37.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -288.630848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.630848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.778338 (E_RNA) where: Base-Base interactions energy: -185.805 where: short stacking energy: -102.337 Base-Backbone interact. energy: -0.481 local terms energy: -134.492191 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -1.865 Dist. restrs. and SS energy: 32.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -618.538657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.538657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.229040 (E_RNA) where: Base-Base interactions energy: -422.314 where: short stacking energy: -194.617 Base-Backbone interact. energy: -3.332 local terms energy: -209.583100 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 16.690 (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: 1 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -543.404200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.404200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.265599 (E_RNA) where: Base-Base interactions energy: -361.104 where: short stacking energy: -168.005 Base-Backbone interact. energy: 2.572 local terms energy: -197.734023 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 12.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -556.481582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.481582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.277909 (E_RNA) where: Base-Base interactions energy: -368.754 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.954 local terms energy: -203.569881 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 16.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -480.184656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.184656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.515636 (E_RNA) where: Base-Base interactions energy: -309.484 where: short stacking energy: -140.066 Base-Backbone interact. energy: -2.284 local terms energy: -192.747365 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 24.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -492.761553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.761553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.518869 (E_RNA) where: Base-Base interactions energy: -328.352 where: short stacking energy: -150.610 Base-Backbone interact. energy: -1.247 local terms energy: -185.920333 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 22.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -471.806615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.806615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.481449 (E_RNA) where: Base-Base interactions energy: -319.124 where: short stacking energy: -145.524 Base-Backbone interact. energy: 0.369 local terms energy: -161.726047 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -401.650102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.650102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.319918 (E_RNA) where: Base-Base interactions energy: -287.770 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.925 local terms energy: -150.625076 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 37.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -315.970213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.970213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.760516 (E_RNA) where: Base-Base interactions energy: -201.210 where: short stacking energy: -106.535 Base-Backbone interact. energy: -0.585 local terms energy: -153.965459 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -0.080 Dist. restrs. and SS energy: 39.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -643.411805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.411805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.891067 (E_RNA) where: Base-Base interactions energy: -443.791 where: short stacking energy: -196.207 Base-Backbone interact. energy: -1.676 local terms energy: -213.423776 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 15.479 (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: 2 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -656.905853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.905853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.722811 (E_RNA) where: Base-Base interactions energy: -437.406 where: short stacking energy: -198.500 Base-Backbone interact. energy: -0.518 local terms energy: -230.799236 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 11.817 (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: 1 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -548.743439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.743439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.746132 (E_RNA) where: Base-Base interactions energy: -372.441 where: short stacking energy: -163.485 Base-Backbone interact. energy: -1.099 local terms energy: -195.205818 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: 20.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -510.232423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.232423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.021368 (E_RNA) where: Base-Base interactions energy: -333.741 where: short stacking energy: -164.074 Base-Backbone interact. energy: 4.707 local terms energy: -199.987221 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 18.789 (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: 7 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -487.642090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.642090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.471238 (E_RNA) where: Base-Base interactions energy: -329.832 where: short stacking energy: -167.523 Base-Backbone interact. energy: 0.684 local terms energy: -178.323958 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 19.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -482.316757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.316757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.258982 (E_RNA) where: Base-Base interactions energy: -302.127 where: short stacking energy: -144.523 Base-Backbone interact. energy: 1.033 local terms energy: -198.165786 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 16.942 (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: 6 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -404.906144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.906144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.309241 (E_RNA) where: Base-Base interactions energy: -257.925 where: short stacking energy: -139.861 Base-Backbone interact. energy: -2.377 local terms energy: -177.006948 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 32.403 (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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -352.736712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.736712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.728411 (E_RNA) where: Base-Base interactions energy: -236.555 where: short stacking energy: -92.459 Base-Backbone interact. energy: 0.295 local terms energy: -139.468125 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: 0.771 Dist. restrs. and SS energy: 22.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -667.039235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.039235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.861399 (E_RNA) where: Base-Base interactions energy: -447.274 where: short stacking energy: -206.248 Base-Backbone interact. energy: -0.099 local terms energy: -231.488451 where: bonds (distance) C4'-P energy: -53.762 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 11.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -624.903690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.903690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.837716 (E_RNA) where: Base-Base interactions energy: -424.422 where: short stacking energy: -192.381 Base-Backbone interact. energy: 0.209 local terms energy: -215.625458 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 14.934 (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: 1 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -574.374972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.374972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.062881 (E_RNA) where: Base-Base interactions energy: -388.167 where: short stacking energy: -186.059 Base-Backbone interact. energy: -4.431 local terms energy: -199.464970 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 17.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -540.970260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.970260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.738312 (E_RNA) where: Base-Base interactions energy: -354.553 where: short stacking energy: -167.335 Base-Backbone interact. energy: -2.036 local terms energy: -200.149186 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 15.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -512.366025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.366025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.627939 (E_RNA) where: Base-Base interactions energy: -365.356 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.530 local terms energy: -164.742629 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 18.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -472.149499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.149499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.943866 (E_RNA) where: Base-Base interactions energy: -316.100 where: short stacking energy: -148.222 Base-Backbone interact. energy: 0.046 local terms energy: -169.890465 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 13.794 (S_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: 1.285714 Total energy: -404.416960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.416960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.702242 (E_RNA) where: Base-Base interactions energy: -283.212 where: short stacking energy: -131.335 Base-Backbone interact. energy: 0.495 local terms energy: -145.984601 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 24.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -424.281577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.281577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.968817 (E_RNA) where: Base-Base interactions energy: -289.482 where: short stacking energy: -137.784 Base-Backbone interact. energy: 4.740 local terms energy: -159.227115 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 19.687 (S_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: 9 Temperature: 0.900000 Total energy: -662.555068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.555068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.413149 (E_RNA) where: Base-Base interactions energy: -440.393 where: short stacking energy: -221.928 Base-Backbone interact. energy: -0.472 local terms energy: -230.548133 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 8.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -589.216682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.216682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.025625 (E_RNA) where: Base-Base interactions energy: -405.180 where: short stacking energy: -182.637 Base-Backbone interact. energy: -0.295 local terms energy: -203.550679 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 19.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -620.615057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.615057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.048586 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -188.401 Base-Backbone interact. energy: -0.742 local terms energy: -218.104346 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 12.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -608.639259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.639259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.718542 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -173.203 Base-Backbone interact. energy: -2.366 local terms energy: -194.930979 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 15.079 (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: 3 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -516.298888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.298888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.750019 (E_RNA) where: Base-Base interactions energy: -358.141 where: short stacking energy: -168.281 Base-Backbone interact. energy: -1.691 local terms energy: -185.917764 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 29.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -491.601016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.601016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.413760 (E_RNA) where: Base-Base interactions energy: -336.910 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.240 local terms energy: -169.263512 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 14.813 (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: 9 Temperature: 1.285714 Total energy: -447.370617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.370617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.179289 (E_RNA) where: Base-Base interactions energy: -296.306 where: short stacking energy: -131.589 Base-Backbone interact. energy: -2.772 local terms energy: -163.101050 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 14.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -435.127894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.127894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.040098 (E_RNA) where: Base-Base interactions energy: -292.984 where: short stacking energy: -143.862 Base-Backbone interact. energy: 3.836 local terms energy: -166.892165 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 20.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -682.178110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.178110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.981661 (E_RNA) where: Base-Base interactions energy: -470.811 where: short stacking energy: -221.832 Base-Backbone interact. energy: 0.386 local terms energy: -224.556820 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 12.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -600.713722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.713722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.687722 (E_RNA) where: Base-Base interactions energy: -409.850 where: short stacking energy: -189.691 Base-Backbone interact. energy: -1.805 local terms energy: -204.032096 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 14.974 (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: 5 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -635.938863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.938863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.820544 (E_RNA) where: Base-Base interactions energy: -435.042 where: short stacking energy: -185.301 Base-Backbone interact. energy: -0.078 local terms energy: -211.699902 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 10.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -600.009624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.009624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.481180 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -174.952 Base-Backbone interact. energy: -0.263 local terms energy: -184.019407 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 15.472 (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: 4 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -487.490746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.490746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.984232 (E_RNA) where: Base-Base interactions energy: -338.817 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.331 local terms energy: -169.836332 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 21.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -549.401339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.401339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.287149 (E_RNA) where: Base-Base interactions energy: -388.446 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.070 local terms energy: -179.770883 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 18.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -479.977460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.977460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.382741 (E_RNA) where: Base-Base interactions energy: -326.985 where: short stacking energy: -138.135 Base-Backbone interact. energy: -0.881 local terms energy: -164.515948 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 12.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -424.169401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.169401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.117230 (E_RNA) where: Base-Base interactions energy: -295.602 where: short stacking energy: -140.447 Base-Backbone interact. energy: 3.635 local terms energy: -155.150644 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 22.948 (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: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -669.831395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.831395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.889248 (E_RNA) where: Base-Base interactions energy: -449.629 where: short stacking energy: -217.145 Base-Backbone interact. energy: -1.884 local terms energy: -230.376312 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 12.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -646.833901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.833901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.027598 (E_RNA) where: Base-Base interactions energy: -441.392 where: short stacking energy: -176.972 Base-Backbone interact. energy: -1.282 local terms energy: -211.353889 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -602.667294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.667294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.690516 (E_RNA) where: Base-Base interactions energy: -413.861 where: short stacking energy: -188.654 Base-Backbone interact. energy: -2.241 local terms energy: -200.588047 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 14.023 (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: 7 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -623.620303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.620303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.059669 (E_RNA) where: Base-Base interactions energy: -453.236 where: short stacking energy: -186.132 Base-Backbone interact. energy: 0.087 local terms energy: -187.910895 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 17.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -507.863992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.863992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.398417 (E_RNA) where: Base-Base interactions energy: -328.538 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.279 local terms energy: -189.581923 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 10.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -557.928409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.928409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.514411 (E_RNA) where: Base-Base interactions energy: -394.487 where: short stacking energy: -174.266 Base-Backbone interact. energy: -0.676 local terms energy: -180.351078 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 17.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -473.220722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.220722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.595358 (E_RNA) where: Base-Base interactions energy: -310.166 where: short stacking energy: -145.327 Base-Backbone interact. energy: -2.135 local terms energy: -182.294310 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 21.375 (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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -445.853302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.853302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.016472 (E_RNA) where: Base-Base interactions energy: -312.725 where: short stacking energy: -133.780 Base-Backbone interact. energy: -0.381 local terms energy: -151.910700 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 19.163 (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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -704.219552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.219552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.396188 (E_RNA) where: Base-Base interactions energy: -480.475 where: short stacking energy: -219.813 Base-Backbone interact. energy: -1.024 local terms energy: -234.896717 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -53.968 Dist. restrs. and SS energy: 12.177 (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: 5 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -649.499100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.499100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.177375 (E_RNA) where: Base-Base interactions energy: -448.505 where: short stacking energy: -204.110 Base-Backbone interact. energy: -2.145 local terms energy: -209.527068 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 10.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -598.289797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.289797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.440646 (E_RNA) where: Base-Base interactions energy: -413.521 where: short stacking energy: -187.578 Base-Backbone interact. energy: -0.851 local terms energy: -194.068594 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 10.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -634.957056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.957056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.988871 (E_RNA) where: Base-Base interactions energy: -448.133 where: short stacking energy: -191.046 Base-Backbone interact. energy: -2.109 local terms energy: -197.746007 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 13.032 (S_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: 12 Temperature: 1.157143 Total energy: -583.176779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.176779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.276848 (E_RNA) where: Base-Base interactions energy: -409.179 where: short stacking energy: -187.206 Base-Backbone interact. energy: -0.912 local terms energy: -189.186190 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 16.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -491.808885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.808885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.115942 (E_RNA) where: Base-Base interactions energy: -328.917 where: short stacking energy: -158.113 Base-Backbone interact. energy: -1.892 local terms energy: -172.307346 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 11.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -471.791391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.791391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.670956 (E_RNA) where: Base-Base interactions energy: -318.434 where: short stacking energy: -139.059 Base-Backbone interact. energy: -2.518 local terms energy: -175.719378 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 24.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -482.097835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.097835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.117762 (E_RNA) where: Base-Base interactions energy: -321.027 where: short stacking energy: -139.782 Base-Backbone interact. energy: -0.320 local terms energy: -176.770715 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 16.020 (S_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: 13 Temperature: 0.900000 Total energy: -704.268128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.268128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.625073 (E_RNA) where: Base-Base interactions energy: -489.578 where: short stacking energy: -220.235 Base-Backbone interact. energy: -1.301 local terms energy: -225.745575 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 12.357 (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: 5 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -659.099598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.099598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.737694 (E_RNA) where: Base-Base interactions energy: -446.597 where: short stacking energy: -190.262 Base-Backbone interact. energy: -1.429 local terms energy: -223.711554 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 12.638 (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: 1 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -589.091718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.091718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.266150 (E_RNA) where: Base-Base interactions energy: -394.011 where: short stacking energy: -168.672 Base-Backbone interact. energy: -1.071 local terms energy: -207.183707 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 13.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -648.917324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.917324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.722585 (E_RNA) where: Base-Base interactions energy: -458.951 where: short stacking energy: -208.511 Base-Backbone interact. energy: -2.658 local terms energy: -200.112953 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 12.805 (S_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: 13 Temperature: 1.157143 Total energy: -607.351307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.351307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.003290 (E_RNA) where: Base-Base interactions energy: -428.512 where: short stacking energy: -178.631 Base-Backbone interact. energy: -1.425 local terms energy: -192.066506 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 14.652 (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: 6 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -511.448528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.448528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.079611 (E_RNA) where: Base-Base interactions energy: -327.200 where: short stacking energy: -153.665 Base-Backbone interact. energy: -1.513 local terms energy: -197.367072 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 14.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -453.414194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.414194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.788364 (E_RNA) where: Base-Base interactions energy: -296.736 where: short stacking energy: -145.270 Base-Backbone interact. energy: -0.320 local terms energy: -169.731707 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 13.374 (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: 13 Temperature: 1.350000 Total energy: -488.538512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.538512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.115175 (E_RNA) where: Base-Base interactions energy: -344.218 where: short stacking energy: -174.037 Base-Backbone interact. energy: -1.244 local terms energy: -156.652793 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 13.577 (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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -730.589548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.589548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.397816 (E_RNA) where: Base-Base interactions energy: -504.956 where: short stacking energy: -216.007 Base-Backbone interact. energy: -0.150 local terms energy: -233.292007 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -682.808677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.808677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.279431 (E_RNA) where: Base-Base interactions energy: -488.246 where: short stacking energy: -212.303 Base-Backbone interact. energy: 0.452 local terms energy: -203.485063 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 8.471 (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: 7 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -662.800414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.800414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.633039 (E_RNA) where: Base-Base interactions energy: -461.474 where: short stacking energy: -202.094 Base-Backbone interact. energy: -1.487 local terms energy: -209.671466 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 9.833 (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: 1 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -586.403469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.403469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.996897 (E_RNA) where: Base-Base interactions energy: -395.960 where: short stacking energy: -154.694 Base-Backbone interact. energy: -1.071 local terms energy: -201.965719 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 12.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -665.169718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.169718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.193275 (E_RNA) where: Base-Base interactions energy: -469.021 where: short stacking energy: -196.472 Base-Backbone interact. energy: -1.057 local terms energy: -204.115162 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 9.024 (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: 14 Temperature: 1.221429 Total energy: -483.668189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.668189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.934967 (E_RNA) where: Base-Base interactions energy: -336.308 where: short stacking energy: -163.944 Base-Backbone interact. energy: -2.999 local terms energy: -159.628037 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 15.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -513.716576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.716576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.642155 (E_RNA) where: Base-Base interactions energy: -358.188 where: short stacking energy: -142.058 Base-Backbone interact. energy: 0.886 local terms energy: -176.340487 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 19.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -397.599923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.599923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.196897 (E_RNA) where: Base-Base interactions energy: -277.166 where: short stacking energy: -134.856 Base-Backbone interact. energy: -0.024 local terms energy: -142.006356 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 21.597 (S_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: 15 Temperature: 0.900000 Total energy: -759.469257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.469257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.619071 (E_RNA) where: Base-Base interactions energy: -527.717 where: short stacking energy: -232.500 Base-Backbone interact. energy: -0.733 local terms energy: -236.169067 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -681.037168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.037168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.156383 (E_RNA) where: Base-Base interactions energy: -482.956 where: short stacking energy: -214.147 Base-Backbone interact. energy: -0.760 local terms energy: -205.440157 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 8.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -674.787218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.787218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.539206 (E_RNA) where: Base-Base interactions energy: -490.826 where: short stacking energy: -213.148 Base-Backbone interact. energy: -1.244 local terms energy: -191.468531 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -669.622517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.622517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.503655 (E_RNA) where: Base-Base interactions energy: -475.557 where: short stacking energy: -202.937 Base-Backbone interact. energy: -0.874 local terms energy: -201.072471 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 7.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -561.759314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.759314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.764448 (E_RNA) where: Base-Base interactions energy: -371.609 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.370 local terms energy: -203.785457 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 14.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -551.576999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.576999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.979623 (E_RNA) where: Base-Base interactions energy: -368.398 where: short stacking energy: -162.319 Base-Backbone interact. energy: -1.679 local terms energy: -194.902591 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 13.403 (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: 15 Temperature: 1.285714 Total energy: -488.487655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.487655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.387262 (E_RNA) where: Base-Base interactions energy: -332.757 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.107 local terms energy: -171.522907 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 15.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -414.501014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.501014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.372001 (E_RNA) where: Base-Base interactions energy: -292.797 where: short stacking energy: -129.386 Base-Backbone interact. energy: 3.368 local terms energy: -144.943324 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 19.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -775.951729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.951729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.387374 (E_RNA) where: Base-Base interactions energy: -544.116 where: short stacking energy: -257.429 Base-Backbone interact. energy: 1.122 local terms energy: -240.393301 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -53.986 Dist. restrs. and SS energy: 7.436 (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: 5 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -668.590293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.590293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.656409 (E_RNA) where: Base-Base interactions energy: -459.947 where: short stacking energy: -201.235 Base-Backbone interact. energy: -2.723 local terms energy: -212.986105 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 7.066 (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: 3 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -682.033757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.033757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.926135 (E_RNA) where: Base-Base interactions energy: -480.062 where: short stacking energy: -201.352 Base-Backbone interact. energy: -3.044 local terms energy: -207.820471 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 8.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -660.484915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.484915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.778369 (E_RNA) where: Base-Base interactions energy: -464.009 where: short stacking energy: -215.485 Base-Backbone interact. energy: -2.309 local terms energy: -202.459698 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 8.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -544.807674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.807674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.832120 (E_RNA) where: Base-Base interactions energy: -363.697 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.391 local terms energy: -192.744205 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 12.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -548.324845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.324845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.179262 (E_RNA) where: Base-Base interactions energy: -382.160 where: short stacking energy: -186.224 Base-Backbone interact. energy: -1.289 local terms energy: -188.730213 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 23.854 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -504.917437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.917437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.343254 (E_RNA) where: Base-Base interactions energy: -351.314 where: short stacking energy: -171.187 Base-Backbone interact. energy: -2.814 local terms energy: -177.215520 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: 26.426 (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: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -437.536515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.536515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.280333 (E_RNA) where: Base-Base interactions energy: -277.194 where: short stacking energy: -127.540 Base-Backbone interact. energy: 2.620 local terms energy: -174.705490 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 11.744 (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: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -772.922639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.922639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.162930 (E_RNA) where: Base-Base interactions energy: -536.185 where: short stacking energy: -255.261 Base-Backbone interact. energy: -0.417 local terms energy: -245.560447 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -54.099 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -688.608236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.608236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.871501 (E_RNA) where: Base-Base interactions energy: -489.688 where: short stacking energy: -195.214 Base-Backbone interact. energy: -0.388 local terms energy: -204.795581 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -714.598326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.598326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.813954 (E_RNA) where: Base-Base interactions energy: -486.262 where: short stacking energy: -204.186 Base-Backbone interact. energy: -0.822 local terms energy: -238.730292 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 11.216 (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: 7 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -631.750154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.750154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.351271 (E_RNA) where: Base-Base interactions energy: -428.629 where: short stacking energy: -189.681 Base-Backbone interact. energy: 0.865 local terms energy: -213.588005 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 9.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -538.340112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.340112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.379921 (E_RNA) where: Base-Base interactions energy: -375.231 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.051 local terms energy: -175.097204 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 12.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -559.872587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.872587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.295865 (E_RNA) where: Base-Base interactions energy: -388.977 where: short stacking energy: -168.242 Base-Backbone interact. energy: -1.711 local terms energy: -185.607944 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 16.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -515.487516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.487516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.385247 (E_RNA) where: Base-Base interactions energy: -370.609 where: short stacking energy: -168.913 Base-Backbone interact. energy: 1.258 local terms energy: -162.033882 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 15.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -434.443749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.443749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.769367 (E_RNA) where: Base-Base interactions energy: -296.952 where: short stacking energy: -154.471 Base-Backbone interact. energy: -1.189 local terms energy: -153.628432 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 17.326 (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: 18 Temperature: 0.900000 Total energy: -763.890615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.890615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.571650 (E_RNA) where: Base-Base interactions energy: -540.150 where: short stacking energy: -258.201 Base-Backbone interact. energy: -1.296 local terms energy: -228.125884 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -53.648 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -719.707241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.707241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.196929 (E_RNA) where: Base-Base interactions energy: -497.552 where: short stacking energy: -223.463 Base-Backbone interact. energy: -1.462 local terms energy: -232.182976 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 11.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -689.622674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.622674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.899154 (E_RNA) where: Base-Base interactions energy: -504.068 where: short stacking energy: -216.194 Base-Backbone interact. energy: -3.743 local terms energy: -199.088242 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -53.210 Dist. restrs. and SS energy: 17.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -639.192102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.192102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.455310 (E_RNA) where: Base-Base interactions energy: -451.987 where: short stacking energy: -189.966 Base-Backbone interact. energy: -1.541 local terms energy: -192.927076 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -562.951136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.951136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.757949 (E_RNA) where: Base-Base interactions energy: -374.175 where: short stacking energy: -162.607 Base-Backbone interact. energy: -2.127 local terms energy: -198.455811 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 11.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -502.505712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.505712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.846982 (E_RNA) where: Base-Base interactions energy: -336.543 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.975 local terms energy: -180.329666 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 15.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -520.851065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.851065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.766782 (E_RNA) where: Base-Base interactions energy: -345.840 where: short stacking energy: -161.814 Base-Backbone interact. energy: -1.050 local terms energy: -192.877476 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 18.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -464.857643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.857643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.555121 (E_RNA) where: Base-Base interactions energy: -304.721 where: short stacking energy: -145.445 Base-Backbone interact. energy: -0.452 local terms energy: -170.382806 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 10.697 (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: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -778.354428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.354428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.459397 (E_RNA) where: Base-Base interactions energy: -547.787 where: short stacking energy: -240.894 Base-Backbone interact. energy: -1.156 local terms energy: -232.516245 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -52.022 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: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -727.713881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.713881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.048912 (E_RNA) where: Base-Base interactions energy: -530.541 where: short stacking energy: -220.126 Base-Backbone interact. energy: 0.629 local terms energy: -213.137241 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -55.492 Dist. restrs. and SS energy: 15.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -694.275583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.275583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.105066 (E_RNA) where: Base-Base interactions energy: -495.978 where: short stacking energy: -215.308 Base-Backbone interact. energy: -1.729 local terms energy: -208.397423 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 11.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -640.867912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.867912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.049644 (E_RNA) where: Base-Base interactions energy: -455.176 where: short stacking energy: -200.242 Base-Backbone interact. energy: -1.496 local terms energy: -197.376961 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 13.182 (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: 6 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -523.077939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.077939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.186047 (E_RNA) where: Base-Base interactions energy: -360.624 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.901 local terms energy: -181.660703 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 20.108 (S_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: 1.221429 Total energy: -564.646389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.646389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.909006 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -164.978 Base-Backbone interact. energy: 2.018 local terms energy: -177.372235 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 16.263 (S_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: 1.285714 Total energy: -495.603803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.603803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.552271 (E_RNA) where: Base-Base interactions energy: -348.013 where: short stacking energy: -138.486 Base-Backbone interact. energy: -3.211 local terms energy: -156.329055 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -474.641053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.641053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.176395 (E_RNA) where: Base-Base interactions energy: -341.172 where: short stacking energy: -155.775 Base-Backbone interact. energy: 2.645 local terms energy: -151.649830 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 15.535 (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: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -750.988249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.988249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.110023 (E_RNA) where: Base-Base interactions energy: -523.595 where: short stacking energy: -222.874 Base-Backbone interact. energy: 0.267 local terms energy: -228.782177 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -50.713 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: 3 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -728.367434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.367434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.668463 (E_RNA) where: Base-Base interactions energy: -505.002 where: short stacking energy: -205.780 Base-Backbone interact. energy: -3.601 local terms energy: -233.065873 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 13.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -692.578073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.578073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.269607 (E_RNA) where: Base-Base interactions energy: -476.770 where: short stacking energy: -204.005 Base-Backbone interact. energy: -0.529 local terms energy: -229.970754 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 14.692 (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: 7 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -669.591689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.591689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.978100 (E_RNA) where: Base-Base interactions energy: -464.700 where: short stacking energy: -211.397 Base-Backbone interact. energy: -0.471 local terms energy: -211.806967 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 7.386 (S_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: 1.157143 Total energy: -552.175506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.175506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861434 (E_RNA) where: Base-Base interactions energy: -390.971 where: short stacking energy: -191.870 Base-Backbone interact. energy: -2.561 local terms energy: -174.330156 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 15.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -496.751732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.751732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.040380 (E_RNA) where: Base-Base interactions energy: -344.467 where: short stacking energy: -152.292 Base-Backbone interact. energy: 1.221 local terms energy: -171.793792 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 18.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -530.349096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.349096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.413466 (E_RNA) where: Base-Base interactions energy: -351.151 where: short stacking energy: -159.904 Base-Backbone interact. energy: 0.060 local terms energy: -186.322740 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 7.064 (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: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -505.831075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.831075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.333891 (E_RNA) where: Base-Base interactions energy: -347.222 where: short stacking energy: -162.574 Base-Backbone interact. energy: 0.429 local terms energy: -171.540736 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 12.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -752.625521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.625521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.377774 (E_RNA) where: Base-Base interactions energy: -531.797 where: short stacking energy: -218.183 Base-Backbone interact. energy: -2.552 local terms energy: -221.027893 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -742.424256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.424256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.332293 (E_RNA) where: Base-Base interactions energy: -530.391 where: short stacking energy: -221.030 Base-Backbone interact. energy: -4.670 local terms energy: -220.271351 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 12.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -682.606555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.606555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.009745 (E_RNA) where: Base-Base interactions energy: -485.912 where: short stacking energy: -219.341 Base-Backbone interact. energy: -0.998 local terms energy: -210.099707 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 14.403 (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: 7 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -692.934976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.934976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.872053 (E_RNA) where: Base-Base interactions energy: -497.860 where: short stacking energy: -232.964 Base-Backbone interact. energy: -0.421 local terms energy: -203.591496 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: 8.937 (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: 21 Temperature: 1.157143 Total energy: -563.129217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.129217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.821829 (E_RNA) where: Base-Base interactions energy: -380.622 where: short stacking energy: -169.997 Base-Backbone interact. energy: -1.212 local terms energy: -194.987273 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 13.693 (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: 1 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -531.216953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.216953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.664567 (E_RNA) where: Base-Base interactions energy: -363.219 where: short stacking energy: -155.708 Base-Backbone interact. energy: 0.833 local terms energy: -175.278261 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 6.448 (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: 21 Temperature: 1.285714 Total energy: -490.434913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.434913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.597316 (E_RNA) where: Base-Base interactions energy: -317.948 where: short stacking energy: -139.700 Base-Backbone interact. energy: -1.048 local terms energy: -184.600730 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -19.301 Dist. restrs. and SS energy: 13.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -486.729243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.729243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.442978 (E_RNA) where: Base-Base interactions energy: -349.524 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.200 local terms energy: -149.718809 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 12.714 (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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -792.424605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.424605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.442332 (E_RNA) where: Base-Base interactions energy: -559.314 where: short stacking energy: -234.261 Base-Backbone interact. energy: -1.608 local terms energy: -232.521100 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -742.804478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.804478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.462272 (E_RNA) where: Base-Base interactions energy: -516.387 where: short stacking energy: -221.189 Base-Backbone interact. energy: -2.518 local terms energy: -236.557273 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -56.699 Dist. restrs. and SS energy: 12.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -713.281602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.281602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.916431 (E_RNA) where: Base-Base interactions energy: -506.772 where: short stacking energy: -219.359 Base-Backbone interact. energy: -2.582 local terms energy: -213.562905 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -704.160913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.160913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.700061 (E_RNA) where: Base-Base interactions energy: -483.044 where: short stacking energy: -224.655 Base-Backbone interact. energy: -0.509 local terms energy: -230.147553 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: 9.539 (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: 8 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -578.487184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.487184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.299225 (E_RNA) where: Base-Base interactions energy: -403.928 where: short stacking energy: -178.085 Base-Backbone interact. energy: -1.342 local terms energy: -186.029877 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 12.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -551.857253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.857253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.510701 (E_RNA) where: Base-Base interactions energy: -382.849 where: short stacking energy: -156.124 Base-Backbone interact. energy: 2.571 local terms energy: -178.232417 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -561.274142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.274142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.877641 (E_RNA) where: Base-Base interactions energy: -379.985 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.938 local terms energy: -188.954685 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -439.358646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.358646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.765635 (E_RNA) where: Base-Base interactions energy: -309.965 where: short stacking energy: -118.202 Base-Backbone interact. energy: -0.366 local terms energy: -145.435246 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 16.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -778.010127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.010127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.300051 (E_RNA) where: Base-Base interactions energy: -548.318 where: short stacking energy: -230.009 Base-Backbone interact. energy: -1.801 local terms energy: -229.181028 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -772.493267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.493267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.999751 (E_RNA) where: Base-Base interactions energy: -542.635 where: short stacking energy: -227.584 Base-Backbone interact. energy: 2.901 local terms energy: -245.265615 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -55.718 Dist. restrs. and SS energy: 12.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -694.826000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.826000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.477676 (E_RNA) where: Base-Base interactions energy: -496.666 where: short stacking energy: -210.943 Base-Backbone interact. energy: -1.468 local terms energy: -208.344149 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 11.652 (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: 7 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -665.007133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.007133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.373726 (E_RNA) where: Base-Base interactions energy: -471.695 where: short stacking energy: -223.400 Base-Backbone interact. energy: -0.570 local terms energy: -200.108865 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -587.983504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.983504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.221017 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -174.924 Base-Backbone interact. energy: 0.809 local terms energy: -195.386403 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 15.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -592.802529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.467722 (E_RNA) where: Base-Base interactions energy: -408.365 where: short stacking energy: -171.429 Base-Backbone interact. energy: -1.608 local terms energy: -191.494450 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -530.005335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.005335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.657587 (E_RNA) where: Base-Base interactions energy: -373.843 where: short stacking energy: -171.568 Base-Backbone interact. energy: 3.622 local terms energy: -168.436849 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 8.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -439.974339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.974339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.951081 (E_RNA) where: Base-Base interactions energy: -307.564 where: short stacking energy: -158.366 Base-Backbone interact. energy: -1.272 local terms energy: -145.114875 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 13.977 (S_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: 24 Temperature: 0.900000 Total energy: -777.734522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.734522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.217946 (E_RNA) where: Base-Base interactions energy: -544.749 where: short stacking energy: -230.975 Base-Backbone interact. energy: -0.137 local terms energy: -235.331306 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -49.616 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: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -745.169195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.169195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.258346 (E_RNA) where: Base-Base interactions energy: -544.782 where: short stacking energy: -226.366 Base-Backbone interact. energy: -2.196 local terms energy: -212.280118 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -55.277 Dist. restrs. and SS energy: 14.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -694.959572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.959572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.194930 (E_RNA) where: Base-Base interactions energy: -491.964 where: short stacking energy: -213.671 Base-Backbone interact. energy: -1.704 local terms energy: -214.526958 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 13.235 (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: 7 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -633.323029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.323029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.437354 (E_RNA) where: Base-Base interactions energy: -454.366 where: short stacking energy: -195.775 Base-Backbone interact. energy: -0.413 local terms energy: -188.658483 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 10.114 (S_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: 24 Temperature: 1.157143 Total energy: -584.827051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.827051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.120206 (E_RNA) where: Base-Base interactions energy: -409.596 where: short stacking energy: -171.033 Base-Backbone interact. energy: 2.142 local terms energy: -188.667146 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 11.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -563.793670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.793670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.509310 (E_RNA) where: Base-Base interactions energy: -398.128 where: short stacking energy: -166.141 Base-Backbone interact. energy: 1.860 local terms energy: -171.240762 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: 3.716 (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: 4 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -555.327266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.327266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.502434 (E_RNA) where: Base-Base interactions energy: -378.552 where: short stacking energy: -172.374 Base-Backbone interact. energy: 0.248 local terms energy: -184.197845 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -443.949059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.949059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.285272 (E_RNA) where: Base-Base interactions energy: -304.950 where: short stacking energy: -160.055 Base-Backbone interact. energy: -1.399 local terms energy: -155.936918 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 18.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -786.228018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.228018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.902059 (E_RNA) where: Base-Base interactions energy: -557.261 where: short stacking energy: -245.747 Base-Backbone interact. energy: -0.454 local terms energy: -229.186809 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -729.837754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.837754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.216844 (E_RNA) where: Base-Base interactions energy: -518.715 where: short stacking energy: -201.200 Base-Backbone interact. energy: -1.828 local terms energy: -219.674076 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 10.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -692.809716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.809716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.094389 (E_RNA) where: Base-Base interactions energy: -493.525 where: short stacking energy: -207.602 Base-Backbone interact. energy: -2.149 local terms energy: -210.420447 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 13.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -668.019719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.019719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.104561 (E_RNA) where: Base-Base interactions energy: -479.820 where: short stacking energy: -193.688 Base-Backbone interact. energy: -0.780 local terms energy: -194.504907 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 7.085 (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: 25 Temperature: 1.157143 Total energy: -589.777647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.777647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.270355 (E_RNA) where: Base-Base interactions energy: -415.441 where: short stacking energy: -194.946 Base-Backbone interact. energy: 0.063 local terms energy: -192.892225 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 18.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -581.157435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.157435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.178180 (E_RNA) where: Base-Base interactions energy: -395.052 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.814 local terms energy: -197.312895 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 12.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -594.063383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.418690 (E_RNA) where: Base-Base interactions energy: -409.830 where: short stacking energy: -183.212 Base-Backbone interact. energy: -0.906 local terms energy: -193.682979 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 10.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -441.296509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.296509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.117873 (E_RNA) where: Base-Base interactions energy: -294.090 where: short stacking energy: -136.129 Base-Backbone interact. energy: -1.334 local terms energy: -163.693592 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 17.821 (S_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: 26 Temperature: 0.900000 Total energy: -792.355102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.355102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.536451 (E_RNA) where: Base-Base interactions energy: -552.609 where: short stacking energy: -238.822 Base-Backbone interact. energy: -0.019 local terms energy: -242.908178 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -53.987 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -744.142876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.142876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.950982 (E_RNA) where: Base-Base interactions energy: -530.091 where: short stacking energy: -225.972 Base-Backbone interact. energy: -1.996 local terms energy: -224.864103 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -56.377 Dist. restrs. and SS energy: 12.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -664.225407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.225407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.348510 (E_RNA) where: Base-Base interactions energy: -452.406 where: short stacking energy: -196.459 Base-Backbone interact. energy: -1.384 local terms energy: -223.558486 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 13.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -643.837649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.837649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.571210 (E_RNA) where: Base-Base interactions energy: -437.604 where: short stacking energy: -198.146 Base-Backbone interact. energy: -0.781 local terms energy: -214.186088 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: 8.734 (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: 1 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -624.614145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.614145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.227169 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -195.314 Base-Backbone interact. energy: -1.507 local terms energy: -198.683312 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 7.613 (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: 8 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -570.254497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.254497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.699739 (E_RNA) where: Base-Base interactions energy: -391.887 where: short stacking energy: -174.122 Base-Backbone interact. energy: -1.197 local terms energy: -186.615934 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 9.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -546.734062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.734062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.533598 (E_RNA) where: Base-Base interactions energy: -364.163 where: short stacking energy: -162.140 Base-Backbone interact. energy: -1.458 local terms energy: -191.912004 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -438.987101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.987101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.276844 (E_RNA) where: Base-Base interactions energy: -286.804 where: short stacking energy: -152.237 Base-Backbone interact. energy: 1.673 local terms energy: -176.145494 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 22.290 (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: 27 Temperature: 0.900000 Total energy: -792.149721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.149721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.736862 (E_RNA) where: Base-Base interactions energy: -557.472 where: short stacking energy: -240.808 Base-Backbone interact. energy: -0.505 local terms energy: -236.759846 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -51.711 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: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -738.505902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.505902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.432547 (E_RNA) where: Base-Base interactions energy: -536.543 where: short stacking energy: -220.751 Base-Backbone interact. energy: 1.873 local terms energy: -215.762328 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 11.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -645.294261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.294261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.199766 (E_RNA) where: Base-Base interactions energy: -454.428 where: short stacking energy: -184.237 Base-Backbone interact. energy: -0.925 local terms energy: -202.847002 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 12.906 (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: 1 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -631.602569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.602569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.238269 (E_RNA) where: Base-Base interactions energy: -435.877 where: short stacking energy: -198.972 Base-Backbone interact. energy: 2.319 local terms energy: -208.679871 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 10.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -656.329486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.329486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.541580 (E_RNA) where: Base-Base interactions energy: -447.373 where: short stacking energy: -204.040 Base-Backbone interact. energy: 1.103 local terms energy: -218.271499 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 8.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -577.345281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.345281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.615039 (E_RNA) where: Base-Base interactions energy: -406.784 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.874 local terms energy: -178.957602 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 9.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -529.277528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.277528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.514538 (E_RNA) where: Base-Base interactions energy: -373.262 where: short stacking energy: -172.313 Base-Backbone interact. energy: 0.250 local terms energy: -172.503221 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 16.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -433.234243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.234243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.037067 (E_RNA) where: Base-Base interactions energy: -303.301 where: short stacking energy: -144.316 Base-Backbone interact. energy: -1.375 local terms energy: -152.361246 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 23.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -798.209144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.209144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.232336 (E_RNA) where: Base-Base interactions energy: -570.772 where: short stacking energy: -243.562 Base-Backbone interact. energy: -0.147 local terms energy: -229.313211 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -53.747 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -764.085995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.085995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.162873 (E_RNA) where: Base-Base interactions energy: -540.064 where: short stacking energy: -225.750 Base-Backbone interact. energy: -1.839 local terms energy: -231.260757 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -54.863 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -677.482092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.482092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.118042 (E_RNA) where: Base-Base interactions energy: -466.764 where: short stacking energy: -220.569 Base-Backbone interact. energy: -1.028 local terms energy: -221.325158 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 11.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -658.000602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.000602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.774841 (E_RNA) where: Base-Base interactions energy: -482.198 where: short stacking energy: -202.122 Base-Backbone interact. energy: 0.283 local terms energy: -179.860123 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 3.774 (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: 28 Temperature: 1.157143 Total energy: -654.925044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.925044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.391085 (E_RNA) where: Base-Base interactions energy: -475.815 where: short stacking energy: -199.212 Base-Backbone interact. energy: -0.758 local terms energy: -184.818204 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -579.592445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.592445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.227337 (E_RNA) where: Base-Base interactions energy: -397.188 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.721 local terms energy: -190.318415 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 8.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -536.471069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.471069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.319695 (E_RNA) where: Base-Base interactions energy: -402.109 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.682 local terms energy: -156.529027 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 22.849 (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: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -459.153582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.153582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.347740 (E_RNA) where: Base-Base interactions energy: -304.687 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.843 local terms energy: -174.818022 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 21.194 (S_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: 29 Temperature: 0.900000 Total energy: -801.395861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.395861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.363762 (E_RNA) where: Base-Base interactions energy: -552.218 where: short stacking energy: -244.200 Base-Backbone interact. energy: -0.086 local terms energy: -252.059974 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -716.911812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.911812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.368368 (E_RNA) where: Base-Base interactions energy: -494.777 where: short stacking energy: -209.428 Base-Backbone interact. energy: -0.744 local terms energy: -228.846771 where: bonds (distance) C4'-P energy: -56.671 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 7.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -676.048989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.048989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.009723 (E_RNA) where: Base-Base interactions energy: -463.288 where: short stacking energy: -195.641 Base-Backbone interact. energy: -0.222 local terms energy: -221.499139 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 8.961 (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: 1 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -704.360323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.360323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.249563 (E_RNA) where: Base-Base interactions energy: -476.043 where: short stacking energy: -211.717 Base-Backbone interact. energy: -1.056 local terms energy: -230.150534 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -673.848621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.848621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.740294 (E_RNA) where: Base-Base interactions energy: -468.149 where: short stacking energy: -190.620 Base-Backbone interact. energy: -1.141 local terms energy: -212.450589 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 7.892 (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: 4 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -606.766525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.766525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.455018 (E_RNA) where: Base-Base interactions energy: -435.788 where: short stacking energy: -191.481 Base-Backbone interact. energy: -0.673 local terms energy: -184.994277 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 14.688 (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: 8 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -573.335675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.335675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.619666 (E_RNA) where: Base-Base interactions energy: -428.721 where: short stacking energy: -178.349 Base-Backbone interact. energy: -1.499 local terms energy: -154.399709 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 11.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -489.818607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.818607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.760736 (E_RNA) where: Base-Base interactions energy: -354.015 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.890 local terms energy: -154.855995 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 19.942 (S_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: 30 Temperature: 0.900000 Total energy: -812.229722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.229722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.878391 (E_RNA) where: Base-Base interactions energy: -575.751 where: short stacking energy: -246.528 Base-Backbone interact. energy: -0.777 local terms energy: -239.350270 where: bonds (distance) C4'-P energy: -55.749 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -54.057 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -747.617393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.617393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.609520 (E_RNA) where: Base-Base interactions energy: -518.550 where: short stacking energy: -222.485 Base-Backbone interact. energy: -2.367 local terms energy: -237.692841 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -58.243 Dist. restrs. and SS energy: 10.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -719.820999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.820999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.627067 (E_RNA) where: Base-Base interactions energy: -508.592 where: short stacking energy: -221.280 Base-Backbone interact. energy: 3.093 local terms energy: -217.127889 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -44.019 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: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -661.697384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.697384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.733253 (E_RNA) where: Base-Base interactions energy: -468.087 where: short stacking energy: -203.583 Base-Backbone interact. energy: -0.308 local terms energy: -202.338948 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -645.580422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.580422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.022284 (E_RNA) where: Base-Base interactions energy: -462.984 where: short stacking energy: -184.192 Base-Backbone interact. energy: 2.195 local terms energy: -193.232984 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 8.442 (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: 4 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -618.271571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.271571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.886146 (E_RNA) where: Base-Base interactions energy: -439.827 where: short stacking energy: -187.894 Base-Backbone interact. energy: -1.022 local terms energy: -183.036943 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -597.109107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.109107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.373579 (E_RNA) where: Base-Base interactions energy: -420.794 where: short stacking energy: -179.451 Base-Backbone interact. energy: 2.413 local terms energy: -192.992284 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 14.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -470.864305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.864305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.369833 (E_RNA) where: Base-Base interactions energy: -326.138 where: short stacking energy: -149.458 Base-Backbone interact. energy: 0.453 local terms energy: -165.684688 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 20.506 (S_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: 31 Temperature: 0.900000 Total energy: -826.817556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.817556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.229862 (E_RNA) where: Base-Base interactions energy: -582.990 where: short stacking energy: -244.681 Base-Backbone interact. energy: -0.963 local terms energy: -245.276839 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -54.677 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: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -752.539868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.539868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.131782 (E_RNA) where: Base-Base interactions energy: -526.170 where: short stacking energy: -221.017 Base-Backbone interact. energy: -5.240 local terms energy: -233.722114 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 12.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -710.804135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.804135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.259704 (E_RNA) where: Base-Base interactions energy: -507.774 where: short stacking energy: -210.807 Base-Backbone interact. energy: -0.439 local terms energy: -208.047215 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 5.456 (S_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: 31 Temperature: 1.092857 Total energy: -673.137722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.137722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.685436 (E_RNA) where: Base-Base interactions energy: -461.250 where: short stacking energy: -199.488 Base-Backbone interact. energy: -0.197 local terms energy: -221.237584 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 9.548 (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: 7 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -666.844830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.844830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.789401 (E_RNA) where: Base-Base interactions energy: -469.100 where: short stacking energy: -193.727 Base-Backbone interact. energy: -1.056 local terms energy: -206.633121 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 9.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -615.879780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.879780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.090785 (E_RNA) where: Base-Base interactions energy: -432.114 where: short stacking energy: -190.339 Base-Backbone interact. energy: -1.259 local terms energy: -190.718045 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -620.115425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.115425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.531784 (E_RNA) where: Base-Base interactions energy: -433.694 where: short stacking energy: -182.057 Base-Backbone interact. energy: 4.561 local terms energy: -202.398067 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -485.376090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.376090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.165819 (E_RNA) where: Base-Base interactions energy: -336.826 where: short stacking energy: -151.028 Base-Backbone interact. energy: -1.169 local terms energy: -177.171417 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 29.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -801.080370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.080370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.030467 (E_RNA) where: Base-Base interactions energy: -564.524 where: short stacking energy: -235.064 Base-Backbone interact. energy: 0.264 local terms energy: -239.770560 where: bonds (distance) C4'-P energy: -57.313 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -54.283 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: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -759.926262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.926262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.525706 (E_RNA) where: Base-Base interactions energy: -541.445 where: short stacking energy: -221.245 Base-Backbone interact. energy: -2.053 local terms energy: -227.027008 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: 10.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -712.465960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.465960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.394880 (E_RNA) where: Base-Base interactions energy: -491.675 where: short stacking energy: -217.280 Base-Backbone interact. energy: -0.451 local terms energy: -229.268537 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 8.929 (S_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: 32 Temperature: 1.092857 Total energy: -664.077237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.077237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.851139 (E_RNA) where: Base-Base interactions energy: -488.662 where: short stacking energy: -214.648 Base-Backbone interact. energy: -1.287 local terms energy: -184.901663 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 10.774 (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: 32 Temperature: 1.157143 Total energy: -665.557768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.557768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.352398 (E_RNA) where: Base-Base interactions energy: -476.966 where: short stacking energy: -192.744 Base-Backbone interact. energy: -0.134 local terms energy: -191.252430 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -644.553534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.553534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.081228 (E_RNA) where: Base-Base interactions energy: -463.921 where: short stacking energy: -188.996 Base-Backbone interact. energy: -0.876 local terms energy: -182.283890 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -630.609892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.609892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.778789 (E_RNA) where: Base-Base interactions energy: -448.652 where: short stacking energy: -205.945 Base-Backbone interact. energy: -1.456 local terms energy: -187.670754 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -484.345848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.345848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.301005 (E_RNA) where: Base-Base interactions energy: -339.628 where: short stacking energy: -153.170 Base-Backbone interact. energy: -0.762 local terms energy: -167.911247 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 23.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -788.215478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.215478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.136714 (E_RNA) where: Base-Base interactions energy: -551.030 where: short stacking energy: -239.704 Base-Backbone interact. energy: -0.398 local terms energy: -239.708526 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -58.001 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: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -765.173950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.173950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.398107 (E_RNA) where: Base-Base interactions energy: -543.361 where: short stacking energy: -226.075 Base-Backbone interact. energy: -1.582 local terms energy: -230.454695 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -53.951 Dist. restrs. and SS energy: 10.224 (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: 1 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -729.518373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.518373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.692574 (E_RNA) where: Base-Base interactions energy: -517.963 where: short stacking energy: -232.053 Base-Backbone interact. energy: -0.503 local terms energy: -219.227241 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -52.949 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -733.396017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.396017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.383927 (E_RNA) where: Base-Base interactions energy: -510.716 where: short stacking energy: -207.301 Base-Backbone interact. energy: -1.269 local terms energy: -225.398961 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -647.397908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.397908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.019321 (E_RNA) where: Base-Base interactions energy: -450.697 where: short stacking energy: -195.381 Base-Backbone interact. energy: -2.748 local terms energy: -206.573996 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 12.621 (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: 4 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -630.516024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.516024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.265371 (E_RNA) where: Base-Base interactions energy: -430.249 where: short stacking energy: -179.355 Base-Backbone interact. energy: -1.831 local terms energy: -203.185264 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 4.749 (S_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: 33 Temperature: 1.285714 Total energy: -616.730574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.730574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.239791 (E_RNA) where: Base-Base interactions energy: -423.043 where: short stacking energy: -186.024 Base-Backbone interact. energy: -2.432 local terms energy: -198.765021 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -479.464577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.464577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.373026 (E_RNA) where: Base-Base interactions energy: -349.271 where: short stacking energy: -169.704 Base-Backbone interact. energy: 9.282 local terms energy: -168.384315 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 28.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -817.055146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.055146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.396515 (E_RNA) where: Base-Base interactions energy: -562.388 where: short stacking energy: -236.336 Base-Backbone interact. energy: -0.674 local terms energy: -254.334465 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -762.559388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.559388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.093203 (E_RNA) where: Base-Base interactions energy: -528.184 where: short stacking energy: -229.996 Base-Backbone interact. energy: -3.187 local terms energy: -240.721727 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -58.234 Dist. restrs. and SS energy: 9.534 (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: 1 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -735.093509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.093509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.936183 (E_RNA) where: Base-Base interactions energy: -520.665 where: short stacking energy: -225.239 Base-Backbone interact. energy: 0.367 local terms energy: -221.637863 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -694.874443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.874443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.787804 (E_RNA) where: Base-Base interactions energy: -490.447 where: short stacking energy: -217.905 Base-Backbone interact. energy: -0.863 local terms energy: -208.478126 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -53.118 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -628.657905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.657905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.520677 (E_RNA) where: Base-Base interactions energy: -437.508 where: short stacking energy: -183.789 Base-Backbone interact. energy: -1.252 local terms energy: -207.760872 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 17.863 (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: 4 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -638.171072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.171072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.386837 (E_RNA) where: Base-Base interactions energy: -446.319 where: short stacking energy: -194.388 Base-Backbone interact. energy: -0.855 local terms energy: -199.211973 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 8.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -576.187815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.187815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.092420 (E_RNA) where: Base-Base interactions energy: -402.803 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.250 local terms energy: -181.040007 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 7.905 (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: 34 Temperature: 1.350000 Total energy: -465.705295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.705295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.767438 (E_RNA) where: Base-Base interactions energy: -323.711 where: short stacking energy: -139.189 Base-Backbone interact. energy: -1.118 local terms energy: -161.939083 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 21.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -813.513135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.513135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.993837 (E_RNA) where: Base-Base interactions energy: -576.514 where: short stacking energy: -237.925 Base-Backbone interact. energy: -0.350 local terms energy: -238.129772 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -55.763 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: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -770.563287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.563287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.160506 (E_RNA) where: Base-Base interactions energy: -547.885 where: short stacking energy: -234.604 Base-Backbone interact. energy: -0.526 local terms energy: -233.749009 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -57.323 Dist. restrs. and SS energy: 11.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -726.465838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.465838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.039033 (E_RNA) where: Base-Base interactions energy: -511.112 where: short stacking energy: -215.907 Base-Backbone interact. energy: -2.976 local terms energy: -219.950791 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -692.335133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.335133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.558523 (E_RNA) where: Base-Base interactions energy: -487.624 where: short stacking energy: -229.695 Base-Backbone interact. energy: -1.989 local terms energy: -210.945170 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -58.562 Dist. restrs. and SS energy: 8.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -605.177225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.177225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.834928 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -171.563 Base-Backbone interact. energy: -1.192 local terms energy: -197.739417 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 10.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -655.811092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.811092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.004952 (E_RNA) where: Base-Base interactions energy: -466.904 where: short stacking energy: -197.185 Base-Backbone interact. energy: -0.440 local terms energy: -194.661249 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 6.194 (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: 8 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -590.983543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.983543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.879702 (E_RNA) where: Base-Base interactions energy: -431.719 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.073 local terms energy: -169.087053 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 9.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -499.715378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.715378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.377190 (E_RNA) where: Base-Base interactions energy: -360.844 where: short stacking energy: -167.357 Base-Backbone interact. energy: -1.887 local terms energy: -160.646963 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 23.662 (S_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: 36 Temperature: 0.900000 Total energy: -816.946001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.946001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.021643 (E_RNA) where: Base-Base interactions energy: -571.597 where: short stacking energy: -242.373 Base-Backbone interact. energy: 4.917 local terms energy: -253.341418 where: bonds (distance) C4'-P energy: -55.687 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -780.739831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.739831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.799312 (E_RNA) where: Base-Base interactions energy: -560.384 where: short stacking energy: -236.794 Base-Backbone interact. energy: -1.248 local terms energy: -233.167308 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: 14.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -714.089003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.089003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.029563 (E_RNA) where: Base-Base interactions energy: -485.070 where: short stacking energy: -225.619 Base-Backbone interact. energy: -2.687 local terms energy: -231.272467 where: bonds (distance) C4'-P energy: -56.683 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -59.511 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -683.442161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.442161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.523694 (E_RNA) where: Base-Base interactions energy: -481.884 where: short stacking energy: -202.173 Base-Backbone interact. energy: -2.336 local terms energy: -206.303998 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -702.759438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.759438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.442370 (E_RNA) where: Base-Base interactions energy: -485.227 where: short stacking energy: -202.931 Base-Backbone interact. energy: -3.129 local terms energy: -215.085908 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -592.739009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.739009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.280286 (E_RNA) where: Base-Base interactions energy: -422.149 where: short stacking energy: -182.181 Base-Backbone interact. energy: -0.880 local terms energy: -183.251395 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 13.541 (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: 8 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -632.361731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.361731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.552998 (E_RNA) where: Base-Base interactions energy: -450.302 where: short stacking energy: -211.065 Base-Backbone interact. energy: -0.985 local terms energy: -194.265582 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 13.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -513.001890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.001890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.421660 (E_RNA) where: Base-Base interactions energy: -373.548 where: short stacking energy: -162.437 Base-Backbone interact. energy: 2.173 local terms energy: -167.045939 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 25.420 (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: 37 Temperature: 0.900000 Total energy: -810.144127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.144127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.593337 (E_RNA) where: Base-Base interactions energy: -552.472 where: short stacking energy: -243.793 Base-Backbone interact. energy: 0.469 local terms energy: -259.590032 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -62.423 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -55.091 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: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -767.429964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.429964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.850032 (E_RNA) where: Base-Base interactions energy: -548.762 where: short stacking energy: -235.728 Base-Backbone interact. energy: 0.566 local terms energy: -230.653466 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 11.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -705.672999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.672999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.956271 (E_RNA) where: Base-Base interactions energy: -485.521 where: short stacking energy: -239.140 Base-Backbone interact. energy: -1.958 local terms energy: -222.477222 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -56.827 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -694.348200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.348200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.618516 (E_RNA) where: Base-Base interactions energy: -505.809 where: short stacking energy: -213.619 Base-Backbone interact. energy: -0.338 local terms energy: -190.471148 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -45.886 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: 1 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -669.788343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.788343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.093002 (E_RNA) where: Base-Base interactions energy: -480.307 where: short stacking energy: -203.750 Base-Backbone interact. energy: 2.270 local terms energy: -198.056276 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -663.512008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.512008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.955938 (E_RNA) where: Base-Base interactions energy: -467.502 where: short stacking energy: -204.024 Base-Backbone interact. energy: 1.102 local terms energy: -207.555442 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -573.122136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.627748 (E_RNA) where: Base-Base interactions energy: -403.404 where: short stacking energy: -183.012 Base-Backbone interact. energy: -0.370 local terms energy: -185.854513 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 16.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -565.118510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.118510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.958472 (E_RNA) where: Base-Base interactions energy: -388.594 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.383 local terms energy: -184.981298 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -812.970434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.970434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.515557 (E_RNA) where: Base-Base interactions energy: -561.844 where: short stacking energy: -240.355 Base-Backbone interact. energy: -0.892 local terms energy: -252.779511 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -755.841828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.841828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.048912 (E_RNA) where: Base-Base interactions energy: -539.236 where: short stacking energy: -227.954 Base-Backbone interact. energy: -0.809 local terms energy: -231.003809 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 15.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -720.524343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.524343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.067670 (E_RNA) where: Base-Base interactions energy: -506.503 where: short stacking energy: -237.973 Base-Backbone interact. energy: -1.390 local terms energy: -218.173913 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -60.937 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -687.023753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.023753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.988829 (E_RNA) where: Base-Base interactions energy: -484.562 where: short stacking energy: -199.004 Base-Backbone interact. energy: -0.854 local terms energy: -207.572965 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -681.232845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.232845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.259223 (E_RNA) where: Base-Base interactions energy: -475.876 where: short stacking energy: -215.196 Base-Backbone interact. energy: 1.327 local terms energy: -214.710335 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -685.127609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.127609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.493392 (E_RNA) where: Base-Base interactions energy: -498.922 where: short stacking energy: -227.438 Base-Backbone interact. energy: -2.125 local terms energy: -191.446796 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -586.712264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.712264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.337003 (E_RNA) where: Base-Base interactions energy: -415.031 where: short stacking energy: -181.481 Base-Backbone interact. energy: -1.369 local terms energy: -180.936532 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 10.625 (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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -574.402903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.402903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.861242 (E_RNA) where: Base-Base interactions energy: -405.720 where: short stacking energy: -188.049 Base-Backbone interact. energy: -0.234 local terms energy: -190.906925 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 22.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -805.057756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.057756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.940707 (E_RNA) where: Base-Base interactions energy: -560.405 where: short stacking energy: -250.956 Base-Backbone interact. energy: -1.528 local terms energy: -245.007986 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -62.307 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -758.015538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.015538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.427583 (E_RNA) where: Base-Base interactions energy: -519.375 where: short stacking energy: -230.840 Base-Backbone interact. energy: -1.485 local terms energy: -241.567505 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 4.412 (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: 3 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -727.507295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.507295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.046801 (E_RNA) where: Base-Base interactions energy: -507.060 where: short stacking energy: -216.827 Base-Backbone interact. energy: -1.814 local terms energy: -227.172882 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -56.280 Dist. restrs. and SS energy: 8.540 (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: 39 Temperature: 1.092857 Total energy: -689.274777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.274777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.182669 (E_RNA) where: Base-Base interactions energy: -493.497 where: short stacking energy: -217.685 Base-Backbone interact. energy: -0.414 local terms energy: -201.271410 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 5.908 (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: 4 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -713.693771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.693771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.758260 (E_RNA) where: Base-Base interactions energy: -517.505 where: short stacking energy: -222.233 Base-Backbone interact. energy: -1.367 local terms energy: -198.886294 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -684.785678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.785678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.042132 (E_RNA) where: Base-Base interactions energy: -492.156 where: short stacking energy: -214.515 Base-Backbone interact. energy: -0.503 local terms energy: -200.382241 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 8.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -563.174863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.174863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.835915 (E_RNA) where: Base-Base interactions energy: -397.406 where: short stacking energy: -166.150 Base-Backbone interact. energy: -1.848 local terms energy: -172.581768 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 8.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -543.056598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.056598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.609632 (E_RNA) where: Base-Base interactions energy: -374.890 where: short stacking energy: -171.928 Base-Backbone interact. energy: 3.482 local terms energy: -191.201971 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 19.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -817.337310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.337310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.588922 (E_RNA) where: Base-Base interactions energy: -569.911 where: short stacking energy: -249.462 Base-Backbone interact. energy: -1.401 local terms energy: -248.276722 where: bonds (distance) C4'-P energy: -56.522 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -57.488 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -747.375493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.375493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.616358 (E_RNA) where: Base-Base interactions energy: -513.088 where: short stacking energy: -217.139 Base-Backbone interact. energy: 0.536 local terms energy: -240.064759 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -54.532 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -746.409077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.409077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.280322 (E_RNA) where: Base-Base interactions energy: -523.977 where: short stacking energy: -203.232 Base-Backbone interact. energy: -2.746 local terms energy: -228.557245 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -54.181 Dist. restrs. and SS energy: 8.871 (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: 1 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -685.063347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.063347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.432477 (E_RNA) where: Base-Base interactions energy: -487.620 where: short stacking energy: -216.096 Base-Backbone interact. energy: -0.050 local terms energy: -202.762818 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 5.369 (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: 8 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -694.834875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.834875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.507248 (E_RNA) where: Base-Base interactions energy: -516.594 where: short stacking energy: -246.461 Base-Backbone interact. energy: 2.718 local terms energy: -187.630458 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -678.342944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.342944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.200503 (E_RNA) where: Base-Base interactions energy: -485.974 where: short stacking energy: -203.133 Base-Backbone interact. energy: -1.254 local terms energy: -194.972011 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 3.858 (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: 5 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -577.359366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.359366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.638410 (E_RNA) where: Base-Base interactions energy: -396.044 where: short stacking energy: -173.632 Base-Backbone interact. energy: -0.197 local terms energy: -192.397186 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 11.279 (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: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -533.447507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.447507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.677726 (E_RNA) where: Base-Base interactions energy: -374.002 where: short stacking energy: -165.471 Base-Backbone interact. energy: -1.066 local terms energy: -178.610294 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 20.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -798.803621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.803621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.282001 (E_RNA) where: Base-Base interactions energy: -573.125 where: short stacking energy: -246.494 Base-Backbone interact. energy: 0.301 local terms energy: -227.458339 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -758.480213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.480213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.758207 (E_RNA) where: Base-Base interactions energy: -531.393 where: short stacking energy: -225.895 Base-Backbone interact. energy: -1.276 local terms energy: -234.088970 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -59.307 Dist. restrs. and SS energy: 8.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -744.221441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.221441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.963331 (E_RNA) where: Base-Base interactions energy: -513.323 where: short stacking energy: -229.252 Base-Backbone interact. energy: -0.974 local terms energy: -235.666618 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -62.786 Dist. restrs. and SS energy: 5.742 (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: 8 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -739.943115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.943115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.058084 (E_RNA) where: Base-Base interactions energy: -513.683 where: short stacking energy: -227.686 Base-Backbone interact. energy: -0.511 local terms energy: -229.864188 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -55.182 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -678.100029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.100029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.293545 (E_RNA) where: Base-Base interactions energy: -491.000 where: short stacking energy: -213.858 Base-Backbone interact. energy: -0.771 local terms energy: -190.522352 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -668.685720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.685720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.719757 (E_RNA) where: Base-Base interactions energy: -478.731 where: short stacking energy: -188.578 Base-Backbone interact. energy: 0.154 local terms energy: -191.142948 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -563.728263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.728263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.568789 (E_RNA) where: Base-Base interactions energy: -394.365 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.349 local terms energy: -180.854919 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 11.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -548.949304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.949304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294176 (E_RNA) where: Base-Base interactions energy: -373.991 where: short stacking energy: -163.662 Base-Backbone interact. energy: -1.031 local terms energy: -185.272018 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 11.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -798.655690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.655690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.292918 (E_RNA) where: Base-Base interactions energy: -555.457 where: short stacking energy: -239.138 Base-Backbone interact. energy: -2.559 local terms energy: -241.276451 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -56.526 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: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -775.628179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.628179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.478944 (E_RNA) where: Base-Base interactions energy: -553.445 where: short stacking energy: -230.822 Base-Backbone interact. energy: -0.905 local terms energy: -226.129483 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -55.564 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -767.624622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.624622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.275160 (E_RNA) where: Base-Base interactions energy: -539.766 where: short stacking energy: -248.797 Base-Backbone interact. energy: -0.738 local terms energy: -232.770730 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -62.585 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -721.151057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.151057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.526767 (E_RNA) where: Base-Base interactions energy: -489.524 where: short stacking energy: -216.646 Base-Backbone interact. energy: -0.624 local terms energy: -234.378397 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -61.515 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -682.396792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.396792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.129614 (E_RNA) where: Base-Base interactions energy: -500.574 where: short stacking energy: -196.093 Base-Backbone interact. energy: -0.854 local terms energy: -182.701585 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -645.418328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.418328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.366706 (E_RNA) where: Base-Base interactions energy: -455.130 where: short stacking energy: -189.733 Base-Backbone interact. energy: -1.206 local terms energy: -195.030781 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 5.948 (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: 6 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -564.339161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.339161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.902972 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -198.289 Base-Backbone interact. energy: -1.966 local terms energy: -165.498057 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 15.564 (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: 42 Temperature: 1.350000 Total energy: -533.816200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.816200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.382659 (E_RNA) where: Base-Base interactions energy: -373.533 where: short stacking energy: -161.123 Base-Backbone interact. energy: 0.130 local terms energy: -173.979250 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 13.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -817.451510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.451510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.974917 (E_RNA) where: Base-Base interactions energy: -573.673 where: short stacking energy: -232.132 Base-Backbone interact. energy: -1.869 local terms energy: -242.432310 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -54.468 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: 3 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -767.517156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.517156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.888292 (E_RNA) where: Base-Base interactions energy: -554.119 where: short stacking energy: -234.287 Base-Backbone interact. energy: 1.491 local terms energy: -221.259895 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -56.485 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -806.000006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.000006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.326309 (E_RNA) where: Base-Base interactions energy: -571.184 where: short stacking energy: -244.861 Base-Backbone interact. energy: -2.447 local terms energy: -240.695523 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -55.657 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -742.891989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.891989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.666064 (E_RNA) where: Base-Base interactions energy: -511.040 where: short stacking energy: -222.085 Base-Backbone interact. energy: -2.086 local terms energy: -233.539988 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -67.038 Dist. restrs. and SS energy: 3.774 (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: 4 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -694.386701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.386701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.212191 (E_RNA) where: Base-Base interactions energy: -497.128 where: short stacking energy: -198.271 Base-Backbone interact. energy: -0.833 local terms energy: -197.250394 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -38.449 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: 1 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -672.075919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.075919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.355059 (E_RNA) where: Base-Base interactions energy: -485.963 where: short stacking energy: -197.772 Base-Backbone interact. energy: -1.585 local terms energy: -190.807328 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -605.940592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.940592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.017472 (E_RNA) where: Base-Base interactions energy: -425.862 where: short stacking energy: -190.760 Base-Backbone interact. energy: -0.623 local terms energy: -192.532487 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 13.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -562.363026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.363026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.569148 (E_RNA) where: Base-Base interactions energy: -412.535 where: short stacking energy: -173.738 Base-Backbone interact. energy: -1.548 local terms energy: -161.486251 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 13.206 (S_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: 44 Temperature: 0.900000 Total energy: -817.548359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.548359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.388575 (E_RNA) where: Base-Base interactions energy: -577.912 where: short stacking energy: -240.542 Base-Backbone interact. energy: -1.967 local terms energy: -238.510492 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -752.272499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.272499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.386873 (E_RNA) where: Base-Base interactions energy: -545.604 where: short stacking energy: -230.092 Base-Backbone interact. energy: 0.424 local terms energy: -213.207307 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -57.205 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -798.829099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.829099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.449987 (E_RNA) where: Base-Base interactions energy: -569.191 where: short stacking energy: -255.791 Base-Backbone interact. energy: -1.735 local terms energy: -235.524398 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -56.425 Dist. restrs. and SS energy: 7.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -742.095451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.095451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.896804 (E_RNA) where: Base-Base interactions energy: -521.059 where: short stacking energy: -230.704 Base-Backbone interact. energy: -2.043 local terms energy: -222.795313 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -57.514 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -677.984512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.984512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.085174 (E_RNA) where: Base-Base interactions energy: -471.479 where: short stacking energy: -198.649 Base-Backbone interact. energy: -1.028 local terms energy: -213.578640 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 8.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -643.405520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.405520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.831455 (E_RNA) where: Base-Base interactions energy: -448.454 where: short stacking energy: -180.266 Base-Backbone interact. energy: -1.043 local terms energy: -203.333719 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -613.677953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.677953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.441945 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -165.590 Base-Backbone interact. energy: -1.671 local terms energy: -192.126661 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 12.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -564.575595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.575595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.155257 (E_RNA) where: Base-Base interactions energy: -416.436 where: short stacking energy: -172.212 Base-Backbone interact. energy: -2.504 local terms energy: -154.214756 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -803.560341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.560341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.650127 (E_RNA) where: Base-Base interactions energy: -568.219 where: short stacking energy: -245.469 Base-Backbone interact. energy: -2.563 local terms energy: -233.868846 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -50.913 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: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -768.223250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.223250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.599347 (E_RNA) where: Base-Base interactions energy: -534.899 where: short stacking energy: -239.125 Base-Backbone interact. energy: -0.185 local terms energy: -240.514681 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -58.930 Dist. restrs. and SS energy: 7.376 (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: 8 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -772.266835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.266835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.768400 (E_RNA) where: Base-Base interactions energy: -531.009 where: short stacking energy: -229.903 Base-Backbone interact. energy: -1.822 local terms energy: -242.936929 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -58.790 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: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -748.189779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.189779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.320233 (E_RNA) where: Base-Base interactions energy: -524.617 where: short stacking energy: -226.806 Base-Backbone interact. energy: -0.248 local terms energy: -226.455139 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -60.314 Dist. restrs. and SS energy: 3.130 (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: 4 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -692.334562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.334562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.571087 (E_RNA) where: Base-Base interactions energy: -496.542 where: short stacking energy: -217.517 Base-Backbone interact. energy: -0.591 local terms energy: -198.437801 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -660.640716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.640716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.732292 (E_RNA) where: Base-Base interactions energy: -481.662 where: short stacking energy: -208.997 Base-Backbone interact. energy: 2.510 local terms energy: -187.579808 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -612.102913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.102913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.939399 (E_RNA) where: Base-Base interactions energy: -414.681 where: short stacking energy: -188.039 Base-Backbone interact. energy: -0.829 local terms energy: -208.429352 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 11.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -579.292744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.292744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.575903 (E_RNA) where: Base-Base interactions energy: -404.614 where: short stacking energy: -168.127 Base-Backbone interact. energy: 1.949 local terms energy: -185.910236 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -808.712308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.712308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.022252 (E_RNA) where: Base-Base interactions energy: -572.046 where: short stacking energy: -228.337 Base-Backbone interact. energy: -1.480 local terms energy: -237.495717 where: bonds (distance) C4'-P energy: -52.896 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -774.049367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.049367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.447894 (E_RNA) where: Base-Base interactions energy: -560.459 where: short stacking energy: -246.837 Base-Backbone interact. energy: 0.302 local terms energy: -223.290781 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -56.026 Dist. restrs. and SS energy: 9.399 (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: 8 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -766.139277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.139277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.503898 (E_RNA) where: Base-Base interactions energy: -536.643 where: short stacking energy: -230.392 Base-Backbone interact. energy: -0.594 local terms energy: -231.266699 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -51.907 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: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -739.644909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.644909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.745161 (E_RNA) where: Base-Base interactions energy: -520.975 where: short stacking energy: -243.812 Base-Backbone interact. energy: -0.450 local terms energy: -222.320320 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -711.492907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.492907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.402498 (E_RNA) where: Base-Base interactions energy: -503.975 where: short stacking energy: -221.454 Base-Backbone interact. energy: -0.226 local terms energy: -211.201316 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -665.401650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.401650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.081223 (E_RNA) where: Base-Base interactions energy: -453.540 where: short stacking energy: -209.616 Base-Backbone interact. energy: 1.058 local terms energy: -218.599098 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -625.663167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.663167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.184609 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -197.999 Base-Backbone interact. energy: -0.301 local terms energy: -199.937269 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 9.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -583.293049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.293049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.867815 (E_RNA) where: Base-Base interactions energy: -437.072 where: short stacking energy: -194.086 Base-Backbone interact. energy: -2.807 local terms energy: -155.989387 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 12.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -804.656740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.656740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.399719 (E_RNA) where: Base-Base interactions energy: -576.355 where: short stacking energy: -226.975 Base-Backbone interact. energy: -0.120 local terms energy: -228.923836 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -53.226 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -756.738374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.738374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.204531 (E_RNA) where: Base-Base interactions energy: -538.924 where: short stacking energy: -233.875 Base-Backbone interact. energy: 1.550 local terms energy: -227.830567 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -57.049 Dist. restrs. and SS energy: 8.466 (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: 47 Temperature: 1.028571 Total energy: -769.317061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.317061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.866473 (E_RNA) where: Base-Base interactions energy: -526.702 where: short stacking energy: -229.799 Base-Backbone interact. energy: -1.460 local terms energy: -244.704567 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -716.798627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.798627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.560845 (E_RNA) where: Base-Base interactions energy: -497.032 where: short stacking energy: -222.797 Base-Backbone interact. energy: -3.689 local terms energy: -223.839692 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 7.762 (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: 47 Temperature: 1.157143 Total energy: -719.564262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.564262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.579939 (E_RNA) where: Base-Base interactions energy: -520.539 where: short stacking energy: -204.292 Base-Backbone interact. energy: 2.255 local terms energy: -206.296268 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 5.016 (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: 1 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -655.406054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.406054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.826604 (E_RNA) where: Base-Base interactions energy: -456.167 where: short stacking energy: -185.472 Base-Backbone interact. energy: -1.620 local terms energy: -202.039717 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 4.421 (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: 47 Temperature: 1.285714 Total energy: -607.750235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.750235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.049262 (E_RNA) where: Base-Base interactions energy: -450.375 where: short stacking energy: -200.769 Base-Backbone interact. energy: -1.368 local terms energy: -164.306292 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 8.299 (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: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -591.355365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.355365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.330503 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -174.024 Base-Backbone interact. energy: -0.690 local terms energy: -160.147652 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -818.583770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.583770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.305585 (E_RNA) where: Base-Base interactions energy: -573.502 where: short stacking energy: -229.126 Base-Backbone interact. energy: -0.356 local terms energy: -245.447469 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -53.024 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -750.962243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.962243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.600220 (E_RNA) where: Base-Base interactions energy: -531.917 where: short stacking energy: -220.206 Base-Backbone interact. energy: -2.097 local terms energy: -225.585805 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 8.638 (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: 8 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -791.428494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.428494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.708916 (E_RNA) where: Base-Base interactions energy: -549.821 where: short stacking energy: -233.086 Base-Backbone interact. energy: -2.538 local terms energy: -242.350225 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -57.408 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -722.144153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.144153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.745346 (E_RNA) where: Base-Base interactions energy: -501.968 where: short stacking energy: -243.934 Base-Backbone interact. energy: -2.059 local terms energy: -222.718270 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -56.015 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -688.243675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.243675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.057812 (E_RNA) where: Base-Base interactions energy: -465.626 where: short stacking energy: -214.984 Base-Backbone interact. energy: -0.615 local terms energy: -226.816619 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -56.026 Dist. restrs. and SS energy: 4.814 (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: 1 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -635.028347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.028347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.305787 (E_RNA) where: Base-Base interactions energy: -449.576 where: short stacking energy: -195.150 Base-Backbone interact. energy: -0.976 local terms energy: -189.754177 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -637.370191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.370191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.279090 (E_RNA) where: Base-Base interactions energy: -461.730 where: short stacking energy: -211.011 Base-Backbone interact. energy: -0.109 local terms energy: -185.440158 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 9.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -636.125112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.125112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.316163 (E_RNA) where: Base-Base interactions energy: -463.711 where: short stacking energy: -197.184 Base-Backbone interact. energy: -2.301 local terms energy: -181.304431 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 11.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -793.712639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.712639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.694899 (E_RNA) where: Base-Base interactions energy: -566.544 where: short stacking energy: -221.592 Base-Backbone interact. energy: -0.539 local terms energy: -227.611803 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -44.422 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: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -818.719024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.719024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.721610 (E_RNA) where: Base-Base interactions energy: -568.123 where: short stacking energy: -240.039 Base-Backbone interact. energy: -2.491 local terms energy: -250.107968 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -62.429 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -742.962950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.962950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.486306 (E_RNA) where: Base-Base interactions energy: -525.085 where: short stacking energy: -224.452 Base-Backbone interact. energy: 0.935 local terms energy: -231.336152 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 12.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -710.991286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.991286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.514630 (E_RNA) where: Base-Base interactions energy: -503.391 where: short stacking energy: -217.429 Base-Backbone interact. energy: -1.253 local terms energy: -208.870271 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -716.321267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.321267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.859969 (E_RNA) where: Base-Base interactions energy: -507.755 where: short stacking energy: -219.333 Base-Backbone interact. energy: -0.971 local terms energy: -214.134067 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -59.052 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -647.639976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.639976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.500242 (E_RNA) where: Base-Base interactions energy: -457.038 where: short stacking energy: -205.980 Base-Backbone interact. energy: 1.335 local terms energy: -196.796853 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -637.059457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.059457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.105609 (E_RNA) where: Base-Base interactions energy: -436.334 where: short stacking energy: -190.239 Base-Backbone interact. energy: -1.822 local terms energy: -209.949556 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: 11.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -611.854994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.854994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.981786 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -193.557 Base-Backbone interact. energy: -0.615 local terms energy: -188.660996 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 9.127 (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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -849.751912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.751912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.674003 (E_RNA) where: Base-Base interactions energy: -611.877 where: short stacking energy: -254.852 Base-Backbone interact. energy: -0.660 local terms energy: -240.137043 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -807.628979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.628979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.612605 (E_RNA) where: Base-Base interactions energy: -575.497 where: short stacking energy: -238.820 Base-Backbone interact. energy: -2.819 local terms energy: -230.296611 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -47.918 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: 3 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -716.892976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.892976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.382294 (E_RNA) where: Base-Base interactions energy: -518.120 where: short stacking energy: -215.283 Base-Backbone interact. energy: -1.701 local terms energy: -209.560531 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 12.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -744.623131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.623131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.665816 (E_RNA) where: Base-Base interactions energy: -536.502 where: short stacking energy: -234.923 Base-Backbone interact. energy: -2.299 local terms energy: -207.865174 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -40.712 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: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -679.221106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.221106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.067845 (E_RNA) where: Base-Base interactions energy: -467.096 where: short stacking energy: -215.980 Base-Backbone interact. energy: -1.568 local terms energy: -221.403384 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: 10.847 (S_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: 1.221429 Total energy: -625.665529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.665529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.238628 (E_RNA) where: Base-Base interactions energy: -441.377 where: short stacking energy: -186.434 Base-Backbone interact. energy: -1.645 local terms energy: -188.216246 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -662.784183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.784183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.457282 (E_RNA) where: Base-Base interactions energy: -467.953 where: short stacking energy: -201.438 Base-Backbone interact. energy: 3.686 local terms energy: -208.190704 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: 9.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -616.586298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.586298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.121536 (E_RNA) where: Base-Base interactions energy: -450.905 where: short stacking energy: -190.406 Base-Backbone interact. energy: -2.062 local terms energy: -171.154498 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 7.535 (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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -851.728063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.728063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.823928 (E_RNA) where: Base-Base interactions energy: -601.172 where: short stacking energy: -244.202 Base-Backbone interact. energy: -0.004 local terms energy: -252.647891 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -60.830 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: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -797.032057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.032057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.635710 (E_RNA) where: Base-Base interactions energy: -563.274 where: short stacking energy: -233.197 Base-Backbone interact. energy: -2.000 local terms energy: -234.362233 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -735.247757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.247757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.946495 (E_RNA) where: Base-Base interactions energy: -523.886 where: short stacking energy: -228.317 Base-Backbone interact. energy: 1.571 local terms energy: -225.631305 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 12.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -687.125016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.125016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.076335 (E_RNA) where: Base-Base interactions energy: -480.600 where: short stacking energy: -220.436 Base-Backbone interact. energy: -1.035 local terms energy: -213.441726 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 7.951 (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: 4 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -684.927400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.927400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.920614 (E_RNA) where: Base-Base interactions energy: -482.621 where: short stacking energy: -203.606 Base-Backbone interact. energy: -0.558 local terms energy: -204.741233 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -43.384 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: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -659.014425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.014425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.201412 (E_RNA) where: Base-Base interactions energy: -481.364 where: short stacking energy: -218.388 Base-Backbone interact. energy: -1.437 local terms energy: -187.400354 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 11.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -594.726753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.481457 (E_RNA) where: Base-Base interactions energy: -414.002 where: short stacking energy: -183.649 Base-Backbone interact. energy: -0.676 local terms energy: -188.803571 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 8.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -621.542732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.542732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.824613 (E_RNA) where: Base-Base interactions energy: -457.398 where: short stacking energy: -188.538 Base-Backbone interact. energy: -0.925 local terms energy: -166.502252 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -837.616423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.616423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.820670 (E_RNA) where: Base-Base interactions energy: -581.641 where: short stacking energy: -240.347 Base-Backbone interact. energy: -1.071 local terms energy: -256.108287 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -58.322 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: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -798.675380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.675380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.967643 (E_RNA) where: Base-Base interactions energy: -552.150 where: short stacking energy: -231.931 Base-Backbone interact. energy: -1.953 local terms energy: -245.864136 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -738.791573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.791573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.725899 (E_RNA) where: Base-Base interactions energy: -515.345 where: short stacking energy: -211.239 Base-Backbone interact. energy: 0.088 local terms energy: -235.469429 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: 11.934 (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: 7 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -707.245269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.245269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.102851 (E_RNA) where: Base-Base interactions energy: -500.284 where: short stacking energy: -208.654 Base-Backbone interact. energy: -1.188 local terms energy: -213.631363 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -53.875 Dist. restrs. and SS energy: 7.858 (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: 4 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -698.617976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.617976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.485883 (E_RNA) where: Base-Base interactions energy: -475.075 where: short stacking energy: -207.959 Base-Backbone interact. energy: 0.623 local terms energy: -227.033888 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -52.771 Dist. restrs. and SS energy: 2.868 (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: 6 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -687.198897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.198897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.214212 (E_RNA) where: Base-Base interactions energy: -499.905 where: short stacking energy: -213.754 Base-Backbone interact. energy: 1.350 local terms energy: -200.658837 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 12.015 (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: 5 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -687.444443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.444443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.924506 (E_RNA) where: Base-Base interactions energy: -494.695 where: short stacking energy: -201.916 Base-Backbone interact. energy: -3.090 local terms energy: -195.139557 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -616.297993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.297993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.619531 (E_RNA) where: Base-Base interactions energy: -431.518 where: short stacking energy: -177.344 Base-Backbone interact. energy: -0.748 local terms energy: -192.353143 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 8.322 (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: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -837.257615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.257615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.742742 (E_RNA) where: Base-Base interactions energy: -581.259 where: short stacking energy: -257.515 Base-Backbone interact. energy: -3.044 local terms energy: -255.439828 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -63.547 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -807.034682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.034682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.435637 (E_RNA) where: Base-Base interactions energy: -562.084 where: short stacking energy: -228.051 Base-Backbone interact. energy: -2.317 local terms energy: -245.033937 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -54.461 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -723.025991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.025991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.465499 (E_RNA) where: Base-Base interactions energy: -531.070 where: short stacking energy: -224.360 Base-Backbone interact. energy: 0.885 local terms energy: -201.280394 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -713.852726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.852726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.148428 (E_RNA) where: Base-Base interactions energy: -510.469 where: short stacking energy: -216.577 Base-Backbone interact. energy: -1.326 local terms energy: -202.353031 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -45.649 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -672.638669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.638669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.431044 (E_RNA) where: Base-Base interactions energy: -482.627 where: short stacking energy: -214.998 Base-Backbone interact. energy: 3.028 local terms energy: -202.832203 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -55.594 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -680.041162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.041162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.900250 (E_RNA) where: Base-Base interactions energy: -481.055 where: short stacking energy: -207.141 Base-Backbone interact. energy: -0.833 local terms energy: -204.012158 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -675.703827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.703827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.724209 (E_RNA) where: Base-Base interactions energy: -476.762 where: short stacking energy: -226.099 Base-Backbone interact. energy: -0.511 local terms energy: -204.451113 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 6.020 (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: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -582.636656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.636656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.107723 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -180.003 Base-Backbone interact. energy: 0.041 local terms energy: -184.588490 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 9.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -821.632662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.632662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.267720 (E_RNA) where: Base-Base interactions energy: -574.805 where: short stacking energy: -237.970 Base-Backbone interact. energy: -1.741 local terms energy: -246.721801 where: bonds (distance) C4'-P energy: -55.303 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -64.196 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -807.265934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.265934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.969676 (E_RNA) where: Base-Base interactions energy: -561.165 where: short stacking energy: -254.579 Base-Backbone interact. energy: -2.222 local terms energy: -245.583143 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -59.891 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: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -755.622947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.622947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.105167 (E_RNA) where: Base-Base interactions energy: -548.974 where: short stacking energy: -202.762 Base-Backbone interact. energy: -0.755 local terms energy: -213.376868 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -734.663545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.663545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.184398 (E_RNA) where: Base-Base interactions energy: -514.532 where: short stacking energy: -235.843 Base-Backbone interact. energy: -0.268 local terms energy: -222.384256 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -58.504 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: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -672.881675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.881675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.948917 (E_RNA) where: Base-Base interactions energy: -468.724 where: short stacking energy: -212.834 Base-Backbone interact. energy: -0.274 local terms energy: -210.951504 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -681.149928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.149928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.954500 (E_RNA) where: Base-Base interactions energy: -495.483 where: short stacking energy: -218.788 Base-Backbone interact. energy: -0.793 local terms energy: -190.678559 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -53.115 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -667.325602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.325602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.380812 (E_RNA) where: Base-Base interactions energy: -464.954 where: short stacking energy: -204.574 Base-Backbone interact. energy: -2.032 local terms energy: -206.394281 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 6.055 (S_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: 54 Temperature: 1.350000 Total energy: -594.082639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.082639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.566031 (E_RNA) where: Base-Base interactions energy: -409.397 where: short stacking energy: -177.489 Base-Backbone interact. energy: -0.023 local terms energy: -196.145610 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 11.483 (S_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: 55 Temperature: 0.900000 Total energy: -810.626150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.626150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.097412 (E_RNA) where: Base-Base interactions energy: -564.044 where: short stacking energy: -247.038 Base-Backbone interact. energy: -1.092 local terms energy: -246.961783 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -59.779 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: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -779.172477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.172477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.367592 (E_RNA) where: Base-Base interactions energy: -566.345 where: short stacking energy: -213.613 Base-Backbone interact. energy: -1.144 local terms energy: -221.878512 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -53.804 Dist. restrs. and SS energy: 10.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -781.424480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.424480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.867447 (E_RNA) where: Base-Base interactions energy: -546.711 where: short stacking energy: -241.701 Base-Backbone interact. energy: -1.357 local terms energy: -234.799528 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -60.369 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -746.556878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.556878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.749438 (E_RNA) where: Base-Base interactions energy: -522.239 where: short stacking energy: -226.875 Base-Backbone interact. energy: -1.402 local terms energy: -226.108024 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 3.193 (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: 7 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -666.402867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.402867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.210310 (E_RNA) where: Base-Base interactions energy: -478.455 where: short stacking energy: -223.650 Base-Backbone interact. energy: -0.124 local terms energy: -197.631054 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -53.500 Dist. restrs. and SS energy: 9.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -709.486110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.486110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.576628 (E_RNA) where: Base-Base interactions energy: -498.229 where: short stacking energy: -215.238 Base-Backbone interact. energy: -0.587 local terms energy: -216.761055 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -55.800 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -679.558051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.558051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.506915 (E_RNA) where: Base-Base interactions energy: -482.621 where: short stacking energy: -218.516 Base-Backbone interact. energy: -1.212 local terms energy: -201.674571 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -54.882 Dist. restrs. and SS energy: 5.949 (S_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: 55 Temperature: 1.350000 Total energy: -603.172391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.172391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.276563 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -182.477 Base-Backbone interact. energy: 0.082 local terms energy: -182.793862 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -830.318230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.318230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.553430 (E_RNA) where: Base-Base interactions energy: -587.869 where: short stacking energy: -252.916 Base-Backbone interact. energy: -0.745 local terms energy: -243.938726 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -67.589 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: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -800.895589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.895589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.097993 (E_RNA) where: Base-Base interactions energy: -572.486 where: short stacking energy: -225.805 Base-Backbone interact. energy: 0.084 local terms energy: -241.695358 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -53.352 Dist. restrs. and SS energy: 13.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -775.071056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.071056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.109544 (E_RNA) where: Base-Base interactions energy: -531.933 where: short stacking energy: -238.391 Base-Backbone interact. energy: -1.467 local terms energy: -243.709072 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -57.906 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -746.762518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.762518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.472710 (E_RNA) where: Base-Base interactions energy: -518.887 where: short stacking energy: -228.204 Base-Backbone interact. energy: -0.351 local terms energy: -229.233912 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -752.475384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.475384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.794996 (E_RNA) where: Base-Base interactions energy: -533.011 where: short stacking energy: -229.319 Base-Backbone interact. energy: -0.680 local terms energy: -227.103828 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: 8.320 (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: 7 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -687.883500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.883500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.362159 (E_RNA) where: Base-Base interactions energy: -482.425 where: short stacking energy: -219.991 Base-Backbone interact. energy: -0.432 local terms energy: -214.504244 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 9.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -693.847352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.847352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.052905 (E_RNA) where: Base-Base interactions energy: -485.029 where: short stacking energy: -219.985 Base-Backbone interact. energy: -0.532 local terms energy: -211.492528 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -59.047 Dist. restrs. and SS energy: 3.206 (S_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: 56 Temperature: 1.350000 Total energy: -619.465426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.465426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.985080 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -178.230 Base-Backbone interact. energy: -0.587 local terms energy: -191.712105 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -827.123590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.123590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.104523 (E_RNA) where: Base-Base interactions energy: -570.864 where: short stacking energy: -242.531 Base-Backbone interact. energy: -0.633 local terms energy: -257.607206 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -63.770 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: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -796.021297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.021297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.876280 (E_RNA) where: Base-Base interactions energy: -557.040 where: short stacking energy: -214.549 Base-Backbone interact. energy: -3.052 local terms energy: -244.784915 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -777.310159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.310159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.011184 (E_RNA) where: Base-Base interactions energy: -544.838 where: short stacking energy: -235.365 Base-Backbone interact. energy: -2.308 local terms energy: -232.866103 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -61.906 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -747.492150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.492150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.240980 (E_RNA) where: Base-Base interactions energy: -526.897 where: short stacking energy: -229.409 Base-Backbone interact. energy: 2.347 local terms energy: -226.690388 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -57.630 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -739.359488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.359488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.102433 (E_RNA) where: Base-Base interactions energy: -539.143 where: short stacking energy: -244.456 Base-Backbone interact. energy: -0.595 local terms energy: -205.363809 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -683.120174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.120174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.000433 (E_RNA) where: Base-Base interactions energy: -483.908 where: short stacking energy: -196.404 Base-Backbone interact. energy: -0.129 local terms energy: -206.963128 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -644.453718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.453718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.124350 (E_RNA) where: Base-Base interactions energy: -466.249 where: short stacking energy: -206.813 Base-Backbone interact. energy: 2.043 local terms energy: -190.919194 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 10.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -631.975790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.975790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.672715 (E_RNA) where: Base-Base interactions energy: -430.643 where: short stacking energy: -191.670 Base-Backbone interact. energy: -1.007 local terms energy: -206.022458 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 5.697 (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: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -822.887354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.887354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.233458 (E_RNA) where: Base-Base interactions energy: -580.704 where: short stacking energy: -261.044 Base-Backbone interact. energy: -0.269 local terms energy: -244.260923 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -63.459 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -811.517213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.517213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.640392 (E_RNA) where: Base-Base interactions energy: -572.651 where: short stacking energy: -228.017 Base-Backbone interact. energy: -2.091 local terms energy: -246.898104 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 10.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -782.632962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.632962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.294309 (E_RNA) where: Base-Base interactions energy: -546.312 where: short stacking energy: -235.011 Base-Backbone interact. energy: -0.606 local terms energy: -236.376133 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -53.995 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: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -755.667839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.667839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.396745 (E_RNA) where: Base-Base interactions energy: -525.241 where: short stacking energy: -233.463 Base-Backbone interact. energy: -1.302 local terms energy: -232.854507 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -60.744 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -761.739243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.739243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.538128 (E_RNA) where: Base-Base interactions energy: -562.625 where: short stacking energy: -251.181 Base-Backbone interact. energy: 0.354 local terms energy: -208.266729 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -57.708 Dist. restrs. and SS energy: 8.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -695.276831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.276831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.171341 (E_RNA) where: Base-Base interactions energy: -491.545 where: short stacking energy: -217.071 Base-Backbone interact. energy: -1.586 local terms energy: -208.040488 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 5.895 (S_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: 58 Temperature: 1.285714 Total energy: -639.550019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.550019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.239768 (E_RNA) where: Base-Base interactions energy: -450.232 where: short stacking energy: -188.001 Base-Backbone interact. energy: -4.633 local terms energy: -191.375093 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -606.194346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.194346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.793890 (E_RNA) where: Base-Base interactions energy: -426.438 where: short stacking energy: -202.217 Base-Backbone interact. energy: -0.536 local terms energy: -190.819876 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 11.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -831.195812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.195812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.993455 (E_RNA) where: Base-Base interactions energy: -581.009 where: short stacking energy: -257.932 Base-Backbone interact. energy: -0.926 local terms energy: -251.058918 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -64.112 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -809.882497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.882497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.474161 (E_RNA) where: Base-Base interactions energy: -573.532 where: short stacking energy: -239.879 Base-Backbone interact. energy: 0.927 local terms energy: -237.869393 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -54.266 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: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -790.786456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.786456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.131092 (E_RNA) where: Base-Base interactions energy: -572.960 where: short stacking energy: -243.009 Base-Backbone interact. energy: -1.360 local terms energy: -225.810313 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: 9.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -761.288231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.288231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.130989 (E_RNA) where: Base-Base interactions energy: -533.771 where: short stacking energy: -236.885 Base-Backbone interact. energy: -1.315 local terms energy: -229.044649 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -56.258 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -749.000197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.000197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.695272 (E_RNA) where: Base-Base interactions energy: -535.718 where: short stacking energy: -251.896 Base-Backbone interact. energy: -0.628 local terms energy: -221.349383 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -69.498 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -700.823977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.823977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.493916 (E_RNA) where: Base-Base interactions energy: -502.392 where: short stacking energy: -220.249 Base-Backbone interact. energy: -1.989 local terms energy: -200.112780 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 3.670 (S_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: 59 Temperature: 1.285714 Total energy: -631.131379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.131379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.788013 (E_RNA) where: Base-Base interactions energy: -444.519 where: short stacking energy: -204.199 Base-Backbone interact. energy: 0.940 local terms energy: -194.209044 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 6.657 (S_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: 59 Temperature: 1.350000 Total energy: -605.512018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.512018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.052811 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -182.817 Base-Backbone interact. energy: -2.079 local terms energy: -177.688788 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -819.089719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.089719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.757161 (E_RNA) where: Base-Base interactions energy: -567.794 where: short stacking energy: -236.249 Base-Backbone interact. energy: -1.338 local terms energy: -250.624572 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -57.636 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -791.398221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.398221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.093995 (E_RNA) where: Base-Base interactions energy: -545.107 where: short stacking energy: -244.114 Base-Backbone interact. energy: -1.235 local terms energy: -247.751606 where: bonds (distance) C4'-P energy: -55.591 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -62.055 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: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -774.626974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.626974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.946572 (E_RNA) where: Base-Base interactions energy: -552.219 where: short stacking energy: -237.840 Base-Backbone interact. energy: -2.687 local terms energy: -223.040530 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -54.944 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -750.752428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.752428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.898784 (E_RNA) where: Base-Base interactions energy: -545.528 where: short stacking energy: -219.031 Base-Backbone interact. energy: -1.036 local terms energy: -213.334456 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 9.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -772.169319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.169319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.112935 (E_RNA) where: Base-Base interactions energy: -562.280 where: short stacking energy: -246.420 Base-Backbone interact. energy: -0.347 local terms energy: -216.486129 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -68.474 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -706.653432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.653432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.317411 (E_RNA) where: Base-Base interactions energy: -508.406 where: short stacking energy: -216.784 Base-Backbone interact. energy: 7.597 local terms energy: -211.507890 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: 5.664 (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: 60 Temperature: 1.285714 Total energy: -630.072817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.072817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.091315 (E_RNA) where: Base-Base interactions energy: -445.710 where: short stacking energy: -192.403 Base-Backbone interact. energy: 2.329 local terms energy: -188.710481 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -43.950 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: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -639.300174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.300174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.850941 (E_RNA) where: Base-Base interactions energy: -441.894 where: short stacking energy: -192.798 Base-Backbone interact. energy: -1.650 local terms energy: -204.307147 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -824.872957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.872957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.894659 (E_RNA) where: Base-Base interactions energy: -582.066 where: short stacking energy: -261.601 Base-Backbone interact. energy: 3.468 local terms energy: -247.297014 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -62.543 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: 8 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -792.733586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.733586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.834323 (E_RNA) where: Base-Base interactions energy: -545.448 where: short stacking energy: -245.669 Base-Backbone interact. energy: -0.046 local terms energy: -250.340094 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -60.376 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: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -769.745298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.745298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.169302 (E_RNA) where: Base-Base interactions energy: -551.788 where: short stacking energy: -226.168 Base-Backbone interact. energy: -2.778 local terms energy: -219.603498 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -752.613599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.613599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.140475 (E_RNA) where: Base-Base interactions energy: -550.178 where: short stacking energy: -219.291 Base-Backbone interact. energy: -0.506 local terms energy: -210.456553 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -759.239443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.239443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.873259 (E_RNA) where: Base-Base interactions energy: -545.241 where: short stacking energy: -237.845 Base-Backbone interact. energy: -1.014 local terms energy: -220.618128 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -60.750 Dist. restrs. and SS energy: 7.634 (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: 5 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -713.194619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.194619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.512372 (E_RNA) where: Base-Base interactions energy: -498.182 where: short stacking energy: -229.607 Base-Backbone interact. energy: -3.026 local terms energy: -221.304796 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -645.801206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.801206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.713786 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -202.524 Base-Backbone interact. energy: 1.653 local terms energy: -214.723474 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 8.913 (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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -673.988431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.988431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.429892 (E_RNA) where: Base-Base interactions energy: -473.102 where: short stacking energy: -208.316 Base-Backbone interact. energy: -0.250 local terms energy: -208.077849 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 7.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -831.606965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.606965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.740221 (E_RNA) where: Base-Base interactions energy: -584.385 where: short stacking energy: -244.138 Base-Backbone interact. energy: -0.286 local terms energy: -248.069438 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -56.459 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: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -806.069278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.069278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.517807 (E_RNA) where: Base-Base interactions energy: -554.933 where: short stacking energy: -250.061 Base-Backbone interact. energy: -0.954 local terms energy: -251.630021 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -60.925 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: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -764.931599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.931599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.917613 (E_RNA) where: Base-Base interactions energy: -548.923 where: short stacking energy: -240.240 Base-Backbone interact. energy: 0.080 local terms energy: -218.075233 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -782.611045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.611045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.528925 (E_RNA) where: Base-Base interactions energy: -572.895 where: short stacking energy: -249.132 Base-Backbone interact. energy: -0.618 local terms energy: -218.016880 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -54.259 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -754.103338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.103338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.558307 (E_RNA) where: Base-Base interactions energy: -537.064 where: short stacking energy: -223.835 Base-Backbone interact. energy: 0.542 local terms energy: -225.036869 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -63.919 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -729.578153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.578153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.541862 (E_RNA) where: Base-Base interactions energy: -533.941 where: short stacking energy: -236.858 Base-Backbone interact. energy: 0.796 local terms energy: -197.396854 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -56.902 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -678.871695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.871695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.372127 (E_RNA) where: Base-Base interactions energy: -481.649 where: short stacking energy: -210.192 Base-Backbone interact. energy: 0.732 local terms energy: -202.455566 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 4.500 (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: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -678.916858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.916858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.285837 (E_RNA) where: Base-Base interactions energy: -466.205 where: short stacking energy: -211.006 Base-Backbone interact. energy: -1.124 local terms energy: -219.956607 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -56.506 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -847.019945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.019945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.758725 (E_RNA) where: Base-Base interactions energy: -594.739 where: short stacking energy: -252.138 Base-Backbone interact. energy: -0.356 local terms energy: -252.663320 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -61.703 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -816.559404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.559404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.196311 (E_RNA) where: Base-Base interactions energy: -564.946 where: short stacking energy: -241.991 Base-Backbone interact. energy: -1.232 local terms energy: -253.017849 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -58.508 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -59.403 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -801.256018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.256018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.538762 (E_RNA) where: Base-Base interactions energy: -557.446 where: short stacking energy: -241.784 Base-Backbone interact. energy: -0.931 local terms energy: -244.161955 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -63.940 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -772.427678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.427678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.846135 (E_RNA) where: Base-Base interactions energy: -578.657 where: short stacking energy: -236.490 Base-Backbone interact. energy: -1.053 local terms energy: -201.136310 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -53.482 Dist. restrs. and SS energy: 8.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -761.515950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.515950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.037315 (E_RNA) where: Base-Base interactions energy: -541.159 where: short stacking energy: -242.192 Base-Backbone interact. energy: -0.948 local terms energy: -227.931060 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -66.411 Dist. restrs. and SS energy: 8.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -767.933614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.933614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.295606 (E_RNA) where: Base-Base interactions energy: -540.315 where: short stacking energy: -231.300 Base-Backbone interact. energy: -2.041 local terms energy: -225.939687 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -65.257 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -727.789834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.789834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.054135 (E_RNA) where: Base-Base interactions energy: -504.157 where: short stacking energy: -231.141 Base-Backbone interact. energy: 1.275 local terms energy: -232.171934 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -57.631 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -622.772931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.772931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.743332 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -200.585 Base-Backbone interact. energy: -1.483 local terms energy: -184.246398 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -46.624 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: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -827.344552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.344552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.034186 (E_RNA) where: Base-Base interactions energy: -593.784 where: short stacking energy: -251.842 Base-Backbone interact. energy: -0.493 local terms energy: -233.756791 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -59.093 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: 64 Temperature: 0.964286 Total energy: -811.646533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.646533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.279751 (E_RNA) where: Base-Base interactions energy: -567.085 where: short stacking energy: -234.424 Base-Backbone interact. energy: -3.228 local terms energy: -243.966155 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -63.470 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -811.580355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.580355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.547466 (E_RNA) where: Base-Base interactions energy: -587.987 where: short stacking energy: -244.031 Base-Backbone interact. energy: 1.441 local terms energy: -226.001977 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -62.791 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -745.789536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.789536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.313637 (E_RNA) where: Base-Base interactions energy: -545.298 where: short stacking energy: -234.094 Base-Backbone interact. energy: -0.622 local terms energy: -209.393511 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 9.524 (S_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: 64 Temperature: 1.157143 Total energy: -784.864180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.864180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.577516 (E_RNA) where: Base-Base interactions energy: -549.752 where: short stacking energy: -232.571 Base-Backbone interact. energy: -2.912 local terms energy: -232.913744 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -59.990 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -773.283219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.283219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.051820 (E_RNA) where: Base-Base interactions energy: -535.275 where: short stacking energy: -237.558 Base-Backbone interact. energy: 1.342 local terms energy: -247.119419 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -67.594 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -719.878046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.878046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.989725 (E_RNA) where: Base-Base interactions energy: -507.284 where: short stacking energy: -211.429 Base-Backbone interact. energy: 0.091 local terms energy: -216.797283 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -643.420910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.420910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.603959 (E_RNA) where: Base-Base interactions energy: -465.481 where: short stacking energy: -196.612 Base-Backbone interact. energy: -0.921 local terms energy: -187.201765 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -853.010706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.010706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.111512 (E_RNA) where: Base-Base interactions energy: -595.619 where: short stacking energy: -262.037 Base-Backbone interact. energy: 0.289 local terms energy: -258.781795 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -66.061 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: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -794.931996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.931996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.029452 (E_RNA) where: Base-Base interactions energy: -547.373 where: short stacking energy: -239.160 Base-Backbone interact. energy: -4.285 local terms energy: -247.370971 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -795.933240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.933240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.461054 (E_RNA) where: Base-Base interactions energy: -554.766 where: short stacking energy: -231.625 Base-Backbone interact. energy: -1.378 local terms energy: -241.316990 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -60.726 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -762.204486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.204486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.570323 (E_RNA) where: Base-Base interactions energy: -549.826 where: short stacking energy: -223.128 Base-Backbone interact. energy: -0.824 local terms energy: -219.920427 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -771.124770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.124770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.426168 (E_RNA) where: Base-Base interactions energy: -552.585 where: short stacking energy: -238.615 Base-Backbone interact. energy: -1.589 local terms energy: -217.252342 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -60.771 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: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -748.808223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.808223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.307226 (E_RNA) where: Base-Base interactions energy: -541.804 where: short stacking energy: -235.300 Base-Backbone interact. energy: 1.867 local terms energy: -216.370261 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -679.320139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.320139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.620281 (E_RNA) where: Base-Base interactions energy: -482.426 where: short stacking energy: -204.989 Base-Backbone interact. energy: -0.630 local terms energy: -203.564422 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 7.300 (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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -590.977326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.977326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.693087 (E_RNA) where: Base-Base interactions energy: -424.712 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.171 local terms energy: -178.809726 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: 12.716 (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: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -808.150000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.150000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.186979 (E_RNA) where: Base-Base interactions energy: -555.982 where: short stacking energy: -239.936 Base-Backbone interact. energy: -2.066 local terms energy: -254.138649 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -60.385 Dist. restrs. and SS energy: 4.037 (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: 66 Temperature: 0.964286 Total energy: -805.715658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.715658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.302863 (E_RNA) where: Base-Base interactions energy: -560.795 where: short stacking energy: -248.103 Base-Backbone interact. energy: 0.509 local terms energy: -246.016880 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -59.961 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -792.584935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.584935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.870565 (E_RNA) where: Base-Base interactions energy: -557.814 where: short stacking energy: -238.187 Base-Backbone interact. energy: -0.860 local terms energy: -234.196544 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -59.189 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: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -780.219339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.219339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.029003 (E_RNA) where: Base-Base interactions energy: -554.804 where: short stacking energy: -208.470 Base-Backbone interact. energy: -0.344 local terms energy: -231.880628 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 6.810 (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: 5 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -781.136916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.136916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.382489 (E_RNA) where: Base-Base interactions energy: -552.280 where: short stacking energy: -234.255 Base-Backbone interact. energy: -1.756 local terms energy: -227.346423 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -57.120 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: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -751.458306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.458306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.380657 (E_RNA) where: Base-Base interactions energy: -548.383 where: short stacking energy: -244.757 Base-Backbone interact. energy: 2.181 local terms energy: -213.178927 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -65.684 Dist. restrs. and SS energy: 7.922 (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: 1 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -665.097864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.097864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.326631 (E_RNA) where: Base-Base interactions energy: -471.119 where: short stacking energy: -208.583 Base-Backbone interact. energy: -0.339 local terms energy: -198.868567 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 5.229 (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: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -586.048913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.048913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.458263 (E_RNA) where: Base-Base interactions energy: -409.145 where: short stacking energy: -174.060 Base-Backbone interact. energy: -0.306 local terms energy: -189.006951 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 12.409 (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: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -832.521862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.521862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.462520 (E_RNA) where: Base-Base interactions energy: -587.146 where: short stacking energy: -253.224 Base-Backbone interact. energy: -1.680 local terms energy: -251.636404 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -60.693 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -804.953654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.953654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.022500 (E_RNA) where: Base-Base interactions energy: -568.223 where: short stacking energy: -250.573 Base-Backbone interact. energy: 1.008 local terms energy: -238.807583 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -59.793 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: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -777.689224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.689224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.227281 (E_RNA) where: Base-Base interactions energy: -551.070 where: short stacking energy: -235.529 Base-Backbone interact. energy: -1.155 local terms energy: -226.002974 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -56.248 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -785.825998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.825998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.758248 (E_RNA) where: Base-Base interactions energy: -562.195 where: short stacking energy: -244.302 Base-Backbone interact. energy: -0.706 local terms energy: -223.857537 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -61.321 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: 3 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -752.796563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.796563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.251820 (E_RNA) where: Base-Base interactions energy: -549.676 where: short stacking energy: -214.108 Base-Backbone interact. energy: -1.178 local terms energy: -208.398311 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -733.493834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.493834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.749159 (E_RNA) where: Base-Base interactions energy: -517.563 where: short stacking energy: -230.107 Base-Backbone interact. energy: -0.563 local terms energy: -224.622561 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -56.441 Dist. restrs. and SS energy: 9.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -686.036774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.036774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.220783 (E_RNA) where: Base-Base interactions energy: -496.984 where: short stacking energy: -201.391 Base-Backbone interact. energy: -0.401 local terms energy: -193.835856 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -585.327903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.327903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.473259 (E_RNA) where: Base-Base interactions energy: -422.879 where: short stacking energy: -172.491 Base-Backbone interact. energy: 2.780 local terms energy: -180.374178 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 15.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -839.299619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.299619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.411416 (E_RNA) where: Base-Base interactions energy: -585.626 where: short stacking energy: -245.763 Base-Backbone interact. energy: -0.380 local terms energy: -261.405619 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -809.130503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.130503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.668067 (E_RNA) where: Base-Base interactions energy: -566.052 where: short stacking energy: -266.998 Base-Backbone interact. energy: -0.094 local terms energy: -246.521693 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -62.977 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -789.495130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.495130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.812621 (E_RNA) where: Base-Base interactions energy: -557.044 where: short stacking energy: -249.800 Base-Backbone interact. energy: -1.881 local terms energy: -230.888009 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -795.037804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.037804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.128992 (E_RNA) where: Base-Base interactions energy: -563.392 where: short stacking energy: -243.687 Base-Backbone interact. energy: -1.071 local terms energy: -230.666594 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -731.299727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.299727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.157953 (E_RNA) where: Base-Base interactions energy: -537.959 where: short stacking energy: -223.258 Base-Backbone interact. energy: 3.690 local terms energy: -204.889249 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -54.721 Dist. restrs. and SS energy: 7.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -730.054819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.054819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.890235 (E_RNA) where: Base-Base interactions energy: -536.160 where: short stacking energy: -219.693 Base-Backbone interact. energy: -0.484 local terms energy: -200.245957 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -57.628 Dist. restrs. and SS energy: 6.835 (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: 1 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -702.281652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.281652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.299157 (E_RNA) where: Base-Base interactions energy: -500.631 where: short stacking energy: -214.107 Base-Backbone interact. energy: -1.546 local terms energy: -208.122314 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -602.186604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.186604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.777338 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -174.051 Base-Backbone interact. energy: 0.459 local terms energy: -188.421506 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -823.345649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.345649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.679323 (E_RNA) where: Base-Base interactions energy: -575.810 where: short stacking energy: -257.108 Base-Backbone interact. energy: -0.958 local terms energy: -249.911057 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -65.338 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: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -810.645462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.645462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.415889 (E_RNA) where: Base-Base interactions energy: -559.402 where: short stacking energy: -232.447 Base-Backbone interact. energy: -0.410 local terms energy: -251.604508 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -803.918390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.918390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.606212 (E_RNA) where: Base-Base interactions energy: -564.998 where: short stacking energy: -242.683 Base-Backbone interact. energy: -3.137 local terms energy: -236.471726 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -55.761 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -802.693754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.693754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.022193 (E_RNA) where: Base-Base interactions energy: -571.268 where: short stacking energy: -258.858 Base-Backbone interact. energy: -1.710 local terms energy: -230.044199 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -746.641747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.641747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.526869 (E_RNA) where: Base-Base interactions energy: -555.534 where: short stacking energy: -248.375 Base-Backbone interact. energy: -0.762 local terms energy: -195.231215 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -727.426985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.426985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.322993 (E_RNA) where: Base-Base interactions energy: -528.894 where: short stacking energy: -209.741 Base-Backbone interact. energy: -0.778 local terms energy: -206.651141 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -695.307953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.307953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.762477 (E_RNA) where: Base-Base interactions energy: -502.165 where: short stacking energy: -217.647 Base-Backbone interact. energy: -0.490 local terms energy: -200.107110 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -573.584328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.584328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.388150 (E_RNA) where: Base-Base interactions energy: -396.483 where: short stacking energy: -191.781 Base-Backbone interact. energy: -2.262 local terms energy: -188.642827 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -53.896 Dist. restrs. and SS energy: 13.804 (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: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -822.506514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.506514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.322529 (E_RNA) where: Base-Base interactions energy: -573.351 where: short stacking energy: -263.426 Base-Backbone interact. energy: -0.902 local terms energy: -251.069782 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -68.408 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -815.916360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.916360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.237708 (E_RNA) where: Base-Base interactions energy: -568.198 where: short stacking energy: -238.528 Base-Backbone interact. energy: -1.446 local terms energy: -247.593238 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -53.340 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -802.561052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.561052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.162613 (E_RNA) where: Base-Base interactions energy: -561.110 where: short stacking energy: -244.166 Base-Backbone interact. energy: 0.010 local terms energy: -242.062456 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -64.112 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -777.254367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.254367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.524554 (E_RNA) where: Base-Base interactions energy: -549.757 where: short stacking energy: -236.861 Base-Backbone interact. energy: -1.123 local terms energy: -226.644132 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -60.070 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -783.655201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.655201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.219674 (E_RNA) where: Base-Base interactions energy: -568.697 where: short stacking energy: -250.121 Base-Backbone interact. energy: 0.113 local terms energy: -221.636020 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -62.417 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -742.308657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.308657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.281482 (E_RNA) where: Base-Base interactions energy: -528.123 where: short stacking energy: -237.226 Base-Backbone interact. energy: -1.497 local terms energy: -223.662105 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 10.973 (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: 1 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -699.219677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.219677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.973671 (E_RNA) where: Base-Base interactions energy: -497.625 where: short stacking energy: -223.871 Base-Backbone interact. energy: -1.405 local terms energy: -205.943446 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -55.869 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -613.657137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.657137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.829504 (E_RNA) where: Base-Base interactions energy: -450.965 where: short stacking energy: -192.729 Base-Backbone interact. energy: 3.541 local terms energy: -173.405481 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 7.172 (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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -836.710935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.710935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.972423 (E_RNA) where: Base-Base interactions energy: -568.082 where: short stacking energy: -265.854 Base-Backbone interact. energy: -1.469 local terms energy: -271.421304 where: bonds (distance) C4'-P energy: -59.166 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -68.467 Dist. restrs. and SS energy: 4.261 (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: 5 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -837.895829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.895829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.126747 (E_RNA) where: Base-Base interactions energy: -593.268 where: short stacking energy: -260.000 Base-Backbone interact. energy: -2.961 local terms energy: -241.897933 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -64.045 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -792.941445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.941445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.068260 (E_RNA) where: Base-Base interactions energy: -570.571 where: short stacking energy: -247.118 Base-Backbone interact. energy: -0.357 local terms energy: -223.140325 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -56.031 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: 4 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -787.082325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.082325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.138160 (E_RNA) where: Base-Base interactions energy: -560.869 where: short stacking energy: -244.242 Base-Backbone interact. energy: -1.905 local terms energy: -224.363944 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -786.203857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.203857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.893707 (E_RNA) where: Base-Base interactions energy: -576.846 where: short stacking energy: -253.175 Base-Backbone interact. energy: -1.020 local terms energy: -212.027494 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -64.763 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -758.835320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.835320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.799971 (E_RNA) where: Base-Base interactions energy: -529.774 where: short stacking energy: -224.209 Base-Backbone interact. energy: -0.600 local terms energy: -237.425780 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -69.319 Dist. restrs. and SS energy: 8.965 (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: 71 Temperature: 1.285714 Total energy: -700.730951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.730951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.403974 (E_RNA) where: Base-Base interactions energy: -522.414 where: short stacking energy: -225.449 Base-Backbone interact. energy: 0.851 local terms energy: -189.841268 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 10.673 (S_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: 71 Temperature: 1.350000 Total energy: -613.091551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.091551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.402088 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -190.132 Base-Backbone interact. energy: -0.738 local terms energy: -192.521920 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 12.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -861.417344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.417344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.830458 (E_RNA) where: Base-Base interactions energy: -600.114 where: short stacking energy: -253.488 Base-Backbone interact. energy: -0.914 local terms energy: -260.802683 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -60.408 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -64.019 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: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -817.856836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.856836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.983771 (E_RNA) where: Base-Base interactions energy: -569.922 where: short stacking energy: -252.250 Base-Backbone interact. energy: 0.085 local terms energy: -251.146954 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -798.266892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.266892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.301954 (E_RNA) where: Base-Base interactions energy: -553.214 where: short stacking energy: -242.348 Base-Backbone interact. energy: -0.679 local terms energy: -245.409122 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -60.386 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: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -804.299629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.299629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.718594 (E_RNA) where: Base-Base interactions energy: -576.536 where: short stacking energy: -258.421 Base-Backbone interact. energy: -0.464 local terms energy: -227.718056 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -57.922 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: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -785.883898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.883898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.888189 (E_RNA) where: Base-Base interactions energy: -556.564 where: short stacking energy: -248.681 Base-Backbone interact. energy: -1.799 local terms energy: -230.524638 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -71.129 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -742.151353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.151353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.261048 (E_RNA) where: Base-Base interactions energy: -539.262 where: short stacking energy: -216.519 Base-Backbone interact. energy: 3.311 local terms energy: -216.309961 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -60.551 Dist. restrs. and SS energy: 10.110 (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: 72 Temperature: 1.285714 Total energy: -717.163572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.163572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.557792 (E_RNA) where: Base-Base interactions energy: -525.100 where: short stacking energy: -220.614 Base-Backbone interact. energy: -0.601 local terms energy: -195.856392 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -571.251630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.251630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.735817 (E_RNA) where: Base-Base interactions energy: -399.943 where: short stacking energy: -178.110 Base-Backbone interact. energy: -0.563 local terms energy: -185.230495 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 14.484 (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: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -854.576459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.576459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.835542 (E_RNA) where: Base-Base interactions energy: -610.720 where: short stacking energy: -275.374 Base-Backbone interact. energy: 0.034 local terms energy: -244.149066 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -52.320 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -834.743962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.743962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.864062 (E_RNA) where: Base-Base interactions energy: -582.348 where: short stacking energy: -260.760 Base-Backbone interact. energy: -0.319 local terms energy: -255.197847 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -67.934 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -778.639990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.639990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.422664 (E_RNA) where: Base-Base interactions energy: -552.371 where: short stacking energy: -242.895 Base-Backbone interact. energy: -0.746 local terms energy: -227.305974 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -53.106 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: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -808.927382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.927382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.370392 (E_RNA) where: Base-Base interactions energy: -577.344 where: short stacking energy: -251.737 Base-Backbone interact. energy: -0.817 local terms energy: -231.209743 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -59.861 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: 6 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -797.457202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.457202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.493753 (E_RNA) where: Base-Base interactions energy: -574.658 where: short stacking energy: -253.617 Base-Backbone interact. energy: -0.213 local terms energy: -225.622024 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -63.175 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -742.227318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.227318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.117762 (E_RNA) where: Base-Base interactions energy: -518.417 where: short stacking energy: -206.219 Base-Backbone interact. energy: -0.175 local terms energy: -230.525612 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -57.666 Dist. restrs. and SS energy: 6.890 (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: 1 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -710.125636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.125636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.135274 (E_RNA) where: Base-Base interactions energy: -512.332 where: short stacking energy: -217.098 Base-Backbone interact. energy: -0.637 local terms energy: -203.165955 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -58.267 Dist. restrs. and SS energy: 6.010 (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: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -583.103831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.103831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.131494 (E_RNA) where: Base-Base interactions energy: -406.336 where: short stacking energy: -184.048 Base-Backbone interact. energy: -0.877 local terms energy: -191.918318 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 16.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -871.573043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.573043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.865920 (E_RNA) where: Base-Base interactions energy: -609.750 where: short stacking energy: -263.721 Base-Backbone interact. energy: -1.792 local terms energy: -260.324008 where: bonds (distance) C4'-P energy: -53.121 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -60.528 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: 8 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -811.166964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.166964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.776862 (E_RNA) where: Base-Base interactions energy: -559.782 where: short stacking energy: -238.791 Base-Backbone interact. energy: -0.314 local terms energy: -255.681266 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 4.610 (S_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: 1.028571 Total energy: -845.658619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.658619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.821218 (E_RNA) where: Base-Base interactions energy: -614.884 where: short stacking energy: -264.553 Base-Backbone interact. energy: -0.439 local terms energy: -230.497778 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -65.060 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -764.531711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.531711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.608588 (E_RNA) where: Base-Base interactions energy: -545.100 where: short stacking energy: -239.392 Base-Backbone interact. energy: 0.438 local terms energy: -222.947349 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -792.051770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.051770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.889787 (E_RNA) where: Base-Base interactions energy: -575.575 where: short stacking energy: -230.719 Base-Backbone interact. energy: -0.142 local terms energy: -218.173329 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -69.262 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: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -749.764766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.764766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.826900 (E_RNA) where: Base-Base interactions energy: -517.978 where: short stacking energy: -214.222 Base-Backbone interact. energy: 2.840 local terms energy: -243.688960 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -723.457703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.457703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.108891 (E_RNA) where: Base-Base interactions energy: -508.572 where: short stacking energy: -211.787 Base-Backbone interact. energy: -0.591 local terms energy: -221.946434 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 7.651 (S_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: 74 Temperature: 1.350000 Total energy: -616.207904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.207904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.069534 (E_RNA) where: Base-Base interactions energy: -442.598 where: short stacking energy: -209.253 Base-Backbone interact. energy: -0.304 local terms energy: -184.167367 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 10.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -854.233798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.233798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.567533 (E_RNA) where: Base-Base interactions energy: -608.415 where: short stacking energy: -264.720 Base-Backbone interact. energy: -1.436 local terms energy: -244.715894 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -55.677 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: 4 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -851.561373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.561373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.042122 (E_RNA) where: Base-Base interactions energy: -614.939 where: short stacking energy: -272.271 Base-Backbone interact. energy: -0.924 local terms energy: -236.179705 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -70.843 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -796.925018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.925018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.865043 (E_RNA) where: Base-Base interactions energy: -540.238 where: short stacking energy: -250.954 Base-Backbone interact. energy: -0.637 local terms energy: -260.989844 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -64.176 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -813.950249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.950249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.437570 (E_RNA) where: Base-Base interactions energy: -568.077 where: short stacking energy: -232.871 Base-Backbone interact. energy: -0.900 local terms energy: -246.460366 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -61.411 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -748.067644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.067644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.583363 (E_RNA) where: Base-Base interactions energy: -530.769 where: short stacking energy: -235.155 Base-Backbone interact. energy: -1.052 local terms energy: -218.762367 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -732.270767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.270767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.747724 (E_RNA) where: Base-Base interactions energy: -515.456 where: short stacking energy: -206.292 Base-Backbone interact. energy: 0.190 local terms energy: -224.482539 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 7.477 (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: 3 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -729.280085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.280085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.483760 (E_RNA) where: Base-Base interactions energy: -521.859 where: short stacking energy: -223.773 Base-Backbone interact. energy: -0.210 local terms energy: -215.414471 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -65.123 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -594.051846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.051846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.815590 (E_RNA) where: Base-Base interactions energy: -428.915 where: short stacking energy: -187.877 Base-Backbone interact. energy: -0.589 local terms energy: -173.311895 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -889.112313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.112313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.552438 (E_RNA) where: Base-Base interactions energy: -626.970 where: short stacking energy: -276.642 Base-Backbone interact. energy: -0.977 local terms energy: -261.605686 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -69.160 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -851.049537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.049537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.361261 (E_RNA) where: Base-Base interactions energy: -604.349 where: short stacking energy: -257.015 Base-Backbone interact. energy: -1.826 local terms energy: -245.186543 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -61.723 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -848.928789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.928789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.600832 (E_RNA) where: Base-Base interactions energy: -613.149 where: short stacking energy: -252.405 Base-Backbone interact. energy: -1.169 local terms energy: -235.282642 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -64.903 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -773.529436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.529436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.373901 (E_RNA) where: Base-Base interactions energy: -542.303 where: short stacking energy: -240.034 Base-Backbone interact. energy: -0.444 local terms energy: -234.626802 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -731.876877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.876877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.004274 (E_RNA) where: Base-Base interactions energy: -524.627 where: short stacking energy: -210.967 Base-Backbone interact. energy: -1.076 local terms energy: -212.300758 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -53.637 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -740.369078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.369078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.729582 (E_RNA) where: Base-Base interactions energy: -520.282 where: short stacking energy: -228.291 Base-Backbone interact. energy: -0.242 local terms energy: -224.205211 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -58.865 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: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -733.224792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.224792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.981003 (E_RNA) where: Base-Base interactions energy: -529.900 where: short stacking energy: -220.560 Base-Backbone interact. energy: -0.079 local terms energy: -211.002761 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -58.908 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -653.104978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.104978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.448447 (E_RNA) where: Base-Base interactions energy: -473.878 where: short stacking energy: -189.336 Base-Backbone interact. energy: -1.100 local terms energy: -182.470152 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 4.343 (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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -911.701068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.701068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.201205 (E_RNA) where: Base-Base interactions energy: -654.269 where: short stacking energy: -282.579 Base-Backbone interact. energy: -1.014 local terms energy: -256.917957 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -68.599 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: 6 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -866.205727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.205727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.095991 (E_RNA) where: Base-Base interactions energy: -613.504 where: short stacking energy: -263.286 Base-Backbone interact. energy: -0.299 local terms energy: -253.293072 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -67.883 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -825.022848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.022848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.496203 (E_RNA) where: Base-Base interactions energy: -574.193 where: short stacking energy: -252.098 Base-Backbone interact. energy: 0.019 local terms energy: -251.321443 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -62.578 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: 8 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -765.620282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.620282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.288798 (E_RNA) where: Base-Base interactions energy: -546.300 where: short stacking energy: -246.046 Base-Backbone interact. energy: -0.539 local terms energy: -221.449804 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -755.374107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.374107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.758925 (E_RNA) where: Base-Base interactions energy: -543.978 where: short stacking energy: -229.931 Base-Backbone interact. energy: -1.464 local terms energy: -216.316765 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -63.038 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -717.696626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.696626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.364082 (E_RNA) where: Base-Base interactions energy: -518.957 where: short stacking energy: -210.217 Base-Backbone interact. energy: -0.789 local terms energy: -202.618938 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -56.126 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -732.993293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.993293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.804512 (E_RNA) where: Base-Base interactions energy: -516.952 where: short stacking energy: -208.806 Base-Backbone interact. energy: -1.571 local terms energy: -225.280968 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: 10.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -610.193200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.193200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.824270 (E_RNA) where: Base-Base interactions energy: -439.942 where: short stacking energy: -177.950 Base-Backbone interact. energy: 0.806 local terms energy: -178.688609 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -906.524006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.524006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.048368 (E_RNA) where: Base-Base interactions energy: -641.970 where: short stacking energy: -264.430 Base-Backbone interact. energy: -1.242 local terms energy: -263.835487 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -66.951 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: 6 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -880.739495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.739495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.534552 (E_RNA) where: Base-Base interactions energy: -643.881 where: short stacking energy: -276.564 Base-Backbone interact. energy: -1.673 local terms energy: -235.980040 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -69.967 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -757.584738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.584738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.722292 (E_RNA) where: Base-Base interactions energy: -532.327 where: short stacking energy: -230.615 Base-Backbone interact. energy: -0.687 local terms energy: -229.708345 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -55.784 Dist. restrs. and SS energy: 5.138 (S_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: 78 Temperature: 1.092857 Total energy: -818.705089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.705089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.152306 (E_RNA) where: Base-Base interactions energy: -580.459 where: short stacking energy: -251.992 Base-Backbone interact. energy: -2.060 local terms energy: -236.632632 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -67.259 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -779.326995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.326995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.066597 (E_RNA) where: Base-Base interactions energy: -540.357 where: short stacking energy: -239.435 Base-Backbone interact. energy: -0.227 local terms energy: -240.483061 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -58.677 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: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -750.794243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.794243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.897966 (E_RNA) where: Base-Base interactions energy: -535.156 where: short stacking energy: -243.160 Base-Backbone interact. energy: -0.969 local terms energy: -221.773082 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -64.335 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -754.341615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.341615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.976557 (E_RNA) where: Base-Base interactions energy: -542.869 where: short stacking energy: -227.561 Base-Backbone interact. energy: -0.892 local terms energy: -219.215635 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 8.635 (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: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -601.641286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.768197 (E_RNA) where: Base-Base interactions energy: -424.018 where: short stacking energy: -183.163 Base-Backbone interact. energy: -1.447 local terms energy: -185.303851 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 9.127 (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: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -903.885137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.885137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.348618 (E_RNA) where: Base-Base interactions energy: -646.144 where: short stacking energy: -285.382 Base-Backbone interact. energy: -2.400 local terms energy: -255.804194 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -63.713 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -878.536507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.536507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.145589 (E_RNA) where: Base-Base interactions energy: -632.344 where: short stacking energy: -269.820 Base-Backbone interact. energy: -3.445 local terms energy: -243.355953 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -66.035 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -772.836625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.836625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.801265 (E_RNA) where: Base-Base interactions energy: -551.464 where: short stacking energy: -242.808 Base-Backbone interact. energy: -1.924 local terms energy: -225.413351 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -56.540 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -830.073212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.073212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.313210 (E_RNA) where: Base-Base interactions energy: -596.363 where: short stacking energy: -260.486 Base-Backbone interact. energy: -1.012 local terms energy: -232.938136 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -67.435 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: 2 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -732.644285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.644285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.961916 (E_RNA) where: Base-Base interactions energy: -515.595 where: short stacking energy: -235.096 Base-Backbone interact. energy: -1.343 local terms energy: -217.023460 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -54.924 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -742.905284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.905284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.189874 (E_RNA) where: Base-Base interactions energy: -522.608 where: short stacking energy: -223.221 Base-Backbone interact. energy: -1.060 local terms energy: -224.521337 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -735.026428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.026428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.718180 (E_RNA) where: Base-Base interactions energy: -544.988 where: short stacking energy: -217.556 Base-Backbone interact. energy: 2.081 local terms energy: -201.810961 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -58.935 Dist. restrs. and SS energy: 9.692 (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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -601.681003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.681003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.647291 (E_RNA) where: Base-Base interactions energy: -434.397 where: short stacking energy: -174.376 Base-Backbone interact. energy: 2.350 local terms energy: -182.600569 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 12.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -912.573710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.573710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.933613 (E_RNA) where: Base-Base interactions energy: -654.000 where: short stacking energy: -282.128 Base-Backbone interact. energy: 0.964 local terms energy: -259.898130 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -73.199 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -879.723389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.723389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.116158 (E_RNA) where: Base-Base interactions energy: -631.792 where: short stacking energy: -272.154 Base-Backbone interact. energy: -1.035 local terms energy: -247.289131 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -63.794 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -839.236773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.236773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.534430 (E_RNA) where: Base-Base interactions energy: -598.606 where: short stacking energy: -272.738 Base-Backbone interact. energy: -1.499 local terms energy: -239.430144 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -58.592 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -68.949 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -780.618299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.618299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.860386 (E_RNA) where: Base-Base interactions energy: -549.101 where: short stacking energy: -248.723 Base-Backbone interact. energy: -1.195 local terms energy: -235.564218 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -58.741 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -736.719283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.719283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.913672 (E_RNA) where: Base-Base interactions energy: -515.095 where: short stacking energy: -242.393 Base-Backbone interact. energy: -2.604 local terms energy: -226.214442 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -63.588 Dist. restrs. and SS energy: 7.194 (S_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: 80 Temperature: 1.221429 Total energy: -742.348821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.348821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.617220 (E_RNA) where: Base-Base interactions energy: -522.540 where: short stacking energy: -224.652 Base-Backbone interact. energy: -0.503 local terms energy: -224.574479 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -59.789 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -716.089505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.089505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.645518 (E_RNA) where: Base-Base interactions energy: -503.224 where: short stacking energy: -210.595 Base-Backbone interact. energy: -2.026 local terms energy: -218.395723 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -55.217 Dist. restrs. and SS energy: 7.556 (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: 80 Temperature: 1.350000 Total energy: -601.248579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.248579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.364946 (E_RNA) where: Base-Base interactions energy: -418.599 where: short stacking energy: -182.468 Base-Backbone interact. energy: -0.413 local terms energy: -188.353171 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 6.116 (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: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -926.722466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.722466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.919523 (E_RNA) where: Base-Base interactions energy: -655.889 where: short stacking energy: -271.161 Base-Backbone interact. energy: -0.793 local terms energy: -270.236955 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -74.148 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -884.386387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.386387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.888989 (E_RNA) where: Base-Base interactions energy: -629.461 where: short stacking energy: -269.619 Base-Backbone interact. energy: -1.304 local terms energy: -254.124061 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -61.879 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: 5 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -860.511997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.511997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.533519 (E_RNA) where: Base-Base interactions energy: -598.425 where: short stacking energy: -257.929 Base-Backbone interact. energy: -0.722 local terms energy: -261.385724 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -68.410 Dist. restrs. and SS energy: 0.022 (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: 8 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -762.664359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.664359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.884771 (E_RNA) where: Base-Base interactions energy: -540.075 where: short stacking energy: -238.991 Base-Backbone interact. energy: -2.758 local terms energy: -224.051029 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -58.144 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -762.936031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.936031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.840722 (E_RNA) where: Base-Base interactions energy: -540.717 where: short stacking energy: -245.001 Base-Backbone interact. energy: -0.405 local terms energy: -229.718924 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -61.562 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -752.751504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.751504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.691779 (E_RNA) where: Base-Base interactions energy: -558.182 where: short stacking energy: -226.881 Base-Backbone interact. energy: -1.631 local terms energy: -200.878470 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: 7.940 (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: 1 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -694.401988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.401988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.924069 (E_RNA) where: Base-Base interactions energy: -510.713 where: short stacking energy: -219.242 Base-Backbone interact. energy: 0.801 local terms energy: -193.011951 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 8.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -545.155049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.155049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.319965 (E_RNA) where: Base-Base interactions energy: -381.450 where: short stacking energy: -160.161 Base-Backbone interact. energy: -1.738 local terms energy: -170.131654 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -899.191561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.191561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.828355 (E_RNA) where: Base-Base interactions energy: -645.352 where: short stacking energy: -271.178 Base-Backbone interact. energy: -1.439 local terms energy: -253.037311 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -64.705 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: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -868.948172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.948172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.141301 (E_RNA) where: Base-Base interactions energy: -620.407 where: short stacking energy: -273.920 Base-Backbone interact. energy: -3.248 local terms energy: -245.486418 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -42.643 tors. eta vs tors. theta energy: -63.779 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -821.481609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.481609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.671515 (E_RNA) where: Base-Base interactions energy: -566.418 where: short stacking energy: -244.953 Base-Backbone interact. energy: 0.153 local terms energy: -255.407203 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -62.178 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: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -757.327784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.327784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.322504 (E_RNA) where: Base-Base interactions energy: -537.510 where: short stacking energy: -246.119 Base-Backbone interact. energy: -0.221 local terms energy: -221.590981 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -57.134 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: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -778.940381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.940381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.552268 (E_RNA) where: Base-Base interactions energy: -565.007 where: short stacking energy: -228.779 Base-Backbone interact. energy: -1.029 local terms energy: -218.516369 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -63.863 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -724.741143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.741143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.839706 (E_RNA) where: Base-Base interactions energy: -509.210 where: short stacking energy: -222.598 Base-Backbone interact. energy: 0.348 local terms energy: -221.978495 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -709.073981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.073981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.263671 (E_RNA) where: Base-Base interactions energy: -493.348 where: short stacking energy: -207.229 Base-Backbone interact. energy: -1.784 local terms energy: -219.131125 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -543.751333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.751333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.729033 (E_RNA) where: Base-Base interactions energy: -387.532 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.673 local terms energy: -164.524651 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 8.978 (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: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -923.922727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.922727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.243124 (E_RNA) where: Base-Base interactions energy: -653.695 where: short stacking energy: -289.183 Base-Backbone interact. energy: -1.332 local terms energy: -269.215569 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -69.093 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: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -867.104681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.104681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.503593 (E_RNA) where: Base-Base interactions energy: -617.176 where: short stacking energy: -266.323 Base-Backbone interact. energy: -1.944 local terms energy: -248.383040 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -66.942 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: 5 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -805.681920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.681920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.138341 (E_RNA) where: Base-Base interactions energy: -574.572 where: short stacking energy: -251.386 Base-Backbone interact. energy: 1.376 local terms energy: -232.942328 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -60.956 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: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -785.039199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.039199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.259468 (E_RNA) where: Base-Base interactions energy: -576.669 where: short stacking energy: -233.705 Base-Backbone interact. energy: -0.633 local terms energy: -214.957270 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -63.719 Dist. restrs. and SS energy: 7.220 (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: 8 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -741.200679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.200679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.533826 (E_RNA) where: Base-Base interactions energy: -513.830 where: short stacking energy: -217.689 Base-Backbone interact. energy: -0.260 local terms energy: -228.444469 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -720.982815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.982815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.133040 (E_RNA) where: Base-Base interactions energy: -514.603 where: short stacking energy: -222.399 Base-Backbone interact. energy: 1.789 local terms energy: -211.319074 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -702.310805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.310805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.241258 (E_RNA) where: Base-Base interactions energy: -510.168 where: short stacking energy: -213.927 Base-Backbone interact. energy: -1.546 local terms energy: -197.527585 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -548.554224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.554224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.093305 (E_RNA) where: Base-Base interactions energy: -386.894 where: short stacking energy: -160.301 Base-Backbone interact. energy: 1.215 local terms energy: -175.414766 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 12.539 (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: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -911.397018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.397018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.698394 (E_RNA) where: Base-Base interactions energy: -647.758 where: short stacking energy: -283.704 Base-Backbone interact. energy: -1.488 local terms energy: -262.452536 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -71.280 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: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -871.399543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.399543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.785945 (E_RNA) where: Base-Base interactions energy: -626.270 where: short stacking energy: -287.831 Base-Backbone interact. energy: -0.937 local terms energy: -244.579639 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -69.291 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: 3 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -789.553100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.553100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.807801 (E_RNA) where: Base-Base interactions energy: -576.706 where: short stacking energy: -227.362 Base-Backbone interact. energy: -2.613 local terms energy: -216.489131 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 6.255 (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: 5 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -794.466148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.466148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.240099 (E_RNA) where: Base-Base interactions energy: -564.171 where: short stacking energy: -254.325 Base-Backbone interact. energy: -1.360 local terms energy: -229.709437 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -64.361 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: 8 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -784.566484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.566484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.324670 (E_RNA) where: Base-Base interactions energy: -560.225 where: short stacking energy: -232.391 Base-Backbone interact. energy: -0.481 local terms energy: -225.618938 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -54.719 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -734.507844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.507844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.151577 (E_RNA) where: Base-Base interactions energy: -523.254 where: short stacking energy: -236.935 Base-Backbone interact. energy: -1.726 local terms energy: -212.171322 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -55.422 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: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -711.048742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.048742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.188803 (E_RNA) where: Base-Base interactions energy: -515.208 where: short stacking energy: -209.970 Base-Backbone interact. energy: -1.776 local terms energy: -200.204551 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -537.337815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.337815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.664146 (E_RNA) where: Base-Base interactions energy: -364.416 where: short stacking energy: -143.600 Base-Backbone interact. energy: 0.363 local terms energy: -185.611843 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 12.326 (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: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -909.961133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.961133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.461944 (E_RNA) where: Base-Base interactions energy: -644.765 where: short stacking energy: -276.800 Base-Backbone interact. energy: -0.425 local terms energy: -265.271789 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -69.790 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: 4 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -891.355555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.355555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.724803 (E_RNA) where: Base-Base interactions energy: -639.041 where: short stacking energy: -268.171 Base-Backbone interact. energy: 1.197 local terms energy: -253.880458 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -65.437 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: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -820.120733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.120733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.982551 (E_RNA) where: Base-Base interactions energy: -577.517 where: short stacking energy: -239.002 Base-Backbone interact. energy: -3.416 local terms energy: -245.049238 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -62.782 Dist. restrs. and SS energy: 5.862 (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: 5 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -825.808921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.808921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.994662 (E_RNA) where: Base-Base interactions energy: -586.057 where: short stacking energy: -248.982 Base-Backbone interact. energy: -1.748 local terms energy: -238.189468 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -64.788 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -746.077402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.077402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.685075 (E_RNA) where: Base-Base interactions energy: -534.770 where: short stacking energy: -235.382 Base-Backbone interact. energy: -0.399 local terms energy: -213.516395 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -60.129 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: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -717.824060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.824060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.536181 (E_RNA) where: Base-Base interactions energy: -510.343 where: short stacking energy: -213.539 Base-Backbone interact. energy: -0.813 local terms energy: -211.380520 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -54.990 Dist. restrs. and SS energy: 4.712 (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: 2 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -676.016270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.016270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.904912 (E_RNA) where: Base-Base interactions energy: -482.002 where: short stacking energy: -214.347 Base-Backbone interact. energy: -0.931 local terms energy: -197.971215 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -57.207 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -565.110030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.110030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.350111 (E_RNA) where: Base-Base interactions energy: -404.621 where: short stacking energy: -174.017 Base-Backbone interact. energy: -0.673 local terms energy: -177.056732 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 17.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -911.824710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.824710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.936268 (E_RNA) where: Base-Base interactions energy: -658.128 where: short stacking energy: -286.845 Base-Backbone interact. energy: -2.512 local terms energy: -251.296818 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -68.240 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -908.599257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.599257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.729547 (E_RNA) where: Base-Base interactions energy: -652.065 where: short stacking energy: -281.458 Base-Backbone interact. energy: -0.433 local terms energy: -256.231059 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -72.342 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: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -811.323063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.323063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.447523 (E_RNA) where: Base-Base interactions energy: -580.793 where: short stacking energy: -258.499 Base-Backbone interact. energy: -0.702 local terms energy: -229.952581 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -63.886 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -806.872411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.872411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.084794 (E_RNA) where: Base-Base interactions energy: -572.167 where: short stacking energy: -221.174 Base-Backbone interact. energy: -2.683 local terms energy: -237.234714 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -65.745 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -753.247607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.247607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.172876 (E_RNA) where: Base-Base interactions energy: -516.134 where: short stacking energy: -227.209 Base-Backbone interact. energy: -0.706 local terms energy: -241.332393 where: bonds (distance) C4'-P energy: -52.307 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -57.467 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -727.423724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.423724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.866408 (E_RNA) where: Base-Base interactions energy: -519.570 where: short stacking energy: -218.732 Base-Backbone interact. energy: -0.320 local terms energy: -209.975755 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 2.443 (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: 2 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -708.462875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.462875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.120036 (E_RNA) where: Base-Base interactions energy: -505.998 where: short stacking energy: -214.969 Base-Backbone interact. energy: -1.006 local terms energy: -206.116381 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -56.168 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -573.423375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.423375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.627570 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -187.360 Base-Backbone interact. energy: 0.525 local terms energy: -176.401046 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 14.204 (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: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -910.416467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.416467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.486199 (E_RNA) where: Base-Base interactions energy: -655.962 where: short stacking energy: -292.174 Base-Backbone interact. energy: 0.293 local terms energy: -254.817552 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -72.120 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -916.574412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.574412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.645682 (E_RNA) where: Base-Base interactions energy: -665.965 where: short stacking energy: -287.551 Base-Backbone interact. energy: 0.312 local terms energy: -250.992610 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -72.742 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -837.912783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.912783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.158905 (E_RNA) where: Base-Base interactions energy: -586.979 where: short stacking energy: -257.583 Base-Backbone interact. energy: -2.794 local terms energy: -248.385415 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -64.404 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -836.408492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.408492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.417142 (E_RNA) where: Base-Base interactions energy: -608.131 where: short stacking energy: -234.968 Base-Backbone interact. energy: -0.946 local terms energy: -232.340149 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -67.086 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -740.179876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.179876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.919739 (E_RNA) where: Base-Base interactions energy: -509.417 where: short stacking energy: -242.871 Base-Backbone interact. energy: -0.678 local terms energy: -232.825331 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -729.958397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.958397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.103953 (E_RNA) where: Base-Base interactions energy: -521.481 where: short stacking energy: -217.503 Base-Backbone interact. energy: -0.151 local terms energy: -213.471944 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -58.843 Dist. restrs. and SS energy: 5.146 (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: 8 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -695.389274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.389274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.950738 (E_RNA) where: Base-Base interactions energy: -489.541 where: short stacking energy: -212.606 Base-Backbone interact. energy: -0.570 local terms energy: -207.840115 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 2.561 (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: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -548.202935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.202935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.790827 (E_RNA) where: Base-Base interactions energy: -391.662 where: short stacking energy: -176.989 Base-Backbone interact. energy: -1.029 local terms energy: -168.099831 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 12.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -934.926935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.926935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.227154 (E_RNA) where: Base-Base interactions energy: -673.689 where: short stacking energy: -301.058 Base-Backbone interact. energy: -0.763 local terms energy: -260.774632 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -75.915 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -906.190923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.190923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.438350 (E_RNA) where: Base-Base interactions energy: -643.251 where: short stacking energy: -285.066 Base-Backbone interact. energy: -0.635 local terms energy: -262.551756 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -69.947 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: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -846.234952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.234952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.403315 (E_RNA) where: Base-Base interactions energy: -581.174 where: short stacking energy: -258.462 Base-Backbone interact. energy: -0.940 local terms energy: -264.289383 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -68.601 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: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -820.142226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.142226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.602493 (E_RNA) where: Base-Base interactions energy: -598.322 where: short stacking energy: -256.941 Base-Backbone interact. energy: -1.598 local terms energy: -223.682159 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -62.842 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -758.292862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.292862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.984596 (E_RNA) where: Base-Base interactions energy: -532.302 where: short stacking energy: -238.127 Base-Backbone interact. energy: -0.273 local terms energy: -233.409698 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -62.938 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -697.947079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.947079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.046817 (E_RNA) where: Base-Base interactions energy: -493.455 where: short stacking energy: -225.583 Base-Backbone interact. energy: 1.224 local terms energy: -208.815413 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -59.251 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -671.713918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.713918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.912779 (E_RNA) where: Base-Base interactions energy: -476.483 where: short stacking energy: -214.355 Base-Backbone interact. energy: -1.021 local terms energy: -199.409449 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 5.199 (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: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -540.406926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.406926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.965660 (E_RNA) where: Base-Base interactions energy: -382.082 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.866 local terms energy: -169.017715 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 11.559 (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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -940.692218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.692218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.936269 (E_RNA) where: Base-Base interactions energy: -661.844 where: short stacking energy: -299.110 Base-Backbone interact. energy: -0.889 local terms energy: -278.203546 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -40.533 tors. eta vs tors. theta energy: -79.303 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -880.748525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.748525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.957991 (E_RNA) where: Base-Base interactions energy: -634.506 where: short stacking energy: -286.771 Base-Backbone interact. energy: -1.157 local terms energy: -245.295053 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -64.846 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: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -854.668429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.668429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.038735 (E_RNA) where: Base-Base interactions energy: -594.227 where: short stacking energy: -240.386 Base-Backbone interact. energy: -0.975 local terms energy: -259.836053 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -68.547 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -824.152723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.152723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.179202 (E_RNA) where: Base-Base interactions energy: -594.111 where: short stacking energy: -246.401 Base-Backbone interact. energy: 0.664 local terms energy: -234.732291 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -763.529768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.529768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.179382 (E_RNA) where: Base-Base interactions energy: -524.650 where: short stacking energy: -244.327 Base-Backbone interact. energy: -0.784 local terms energy: -245.745298 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -65.442 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -707.491022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.491022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.644612 (E_RNA) where: Base-Base interactions energy: -500.121 where: short stacking energy: -213.815 Base-Backbone interact. energy: 1.321 local terms energy: -213.844832 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 5.154 (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: 1 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -677.226435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.226435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.165024 (E_RNA) where: Base-Base interactions energy: -488.491 where: short stacking energy: -220.070 Base-Backbone interact. energy: -0.468 local terms energy: -191.206355 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.782 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: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -569.477557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.477557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.798164 (E_RNA) where: Base-Base interactions energy: -390.223 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.469 local terms energy: -192.106168 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 13.321 (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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -922.737910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.737910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.286714 (E_RNA) where: Base-Base interactions energy: -656.763 where: short stacking energy: -290.455 Base-Backbone interact. energy: -0.565 local terms energy: -265.959124 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -75.422 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: 4 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -898.168972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.168972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.253096 (E_RNA) where: Base-Base interactions energy: -642.204 where: short stacking energy: -276.705 Base-Backbone interact. energy: -0.088 local terms energy: -255.961247 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -67.952 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: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -839.561271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.561271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.510476 (E_RNA) where: Base-Base interactions energy: -585.726 where: short stacking energy: -250.211 Base-Backbone interact. energy: -2.554 local terms energy: -256.230287 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -61.155 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -816.209379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.209379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.544563 (E_RNA) where: Base-Base interactions energy: -578.370 where: short stacking energy: -240.844 Base-Backbone interact. energy: 0.287 local terms energy: -238.462279 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -61.317 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -735.688269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.688269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.317520 (E_RNA) where: Base-Base interactions energy: -523.108 where: short stacking energy: -230.502 Base-Backbone interact. energy: 0.190 local terms energy: -217.399045 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -60.446 Dist. restrs. and SS energy: 4.629 (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: 8 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -688.749969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.749969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.428436 (E_RNA) where: Base-Base interactions energy: -485.618 where: short stacking energy: -202.095 Base-Backbone interact. energy: 1.170 local terms energy: -207.980527 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -638.624741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.624741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.277363 (E_RNA) where: Base-Base interactions energy: -456.423 where: short stacking energy: -200.213 Base-Backbone interact. energy: -0.768 local terms energy: -187.085919 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -557.787480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.787480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.450979 (E_RNA) where: Base-Base interactions energy: -397.478 where: short stacking energy: -182.004 Base-Backbone interact. energy: 0.624 local terms energy: -175.596587 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 14.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -914.180581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.180581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.239271 (E_RNA) where: Base-Base interactions energy: -651.946 where: short stacking energy: -285.006 Base-Backbone interact. energy: -0.430 local terms energy: -261.862650 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -72.359 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -895.672954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.672954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.746948 (E_RNA) where: Base-Base interactions energy: -635.490 where: short stacking energy: -277.418 Base-Backbone interact. energy: -1.859 local terms energy: -258.398680 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -67.821 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -858.300188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.300188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.912455 (E_RNA) where: Base-Base interactions energy: -612.620 where: short stacking energy: -267.330 Base-Backbone interact. energy: -1.626 local terms energy: -248.666328 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -68.386 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -819.922325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.922325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.239070 (E_RNA) where: Base-Base interactions energy: -573.486 where: short stacking energy: -246.502 Base-Backbone interact. energy: -0.810 local terms energy: -245.942816 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -61.795 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: 2 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -755.626594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.626594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.658255 (E_RNA) where: Base-Base interactions energy: -526.734 where: short stacking energy: -239.943 Base-Backbone interact. energy: -1.379 local terms energy: -230.545086 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -61.110 Dist. restrs. and SS energy: 3.032 (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: 91 Temperature: 1.221429 Total energy: -661.818339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.818339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.493227 (E_RNA) where: Base-Base interactions energy: -472.821 where: short stacking energy: -214.946 Base-Backbone interact. energy: -1.060 local terms energy: -194.612391 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -57.368 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -647.455219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.455219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.261826 (E_RNA) where: Base-Base interactions energy: -463.821 where: short stacking energy: -198.136 Base-Backbone interact. energy: 1.533 local terms energy: -193.973378 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 8.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -578.543849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.543849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.228694 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -185.617 Base-Backbone interact. energy: -0.774 local terms energy: -175.479913 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 12.685 (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: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -930.780720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.780720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.478664 (E_RNA) where: Base-Base interactions energy: -654.644 where: short stacking energy: -301.394 Base-Backbone interact. energy: -2.479 local terms energy: -274.356472 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -75.705 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: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -898.176013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.176013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.312416 (E_RNA) where: Base-Base interactions energy: -651.340 where: short stacking energy: -264.538 Base-Backbone interact. energy: -1.468 local terms energy: -245.503687 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -69.586 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: 3 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -841.425661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.425661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.316154 (E_RNA) where: Base-Base interactions energy: -603.305 where: short stacking energy: -256.128 Base-Backbone interact. energy: -1.551 local terms energy: -240.460425 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -66.779 Dist. restrs. and SS energy: 3.890 (S_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: 92 Temperature: 1.092857 Total energy: -803.150103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.150103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.624747 (E_RNA) where: Base-Base interactions energy: -552.536 where: short stacking energy: -239.303 Base-Backbone interact. energy: -1.796 local terms energy: -249.293147 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -62.240 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -737.576814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.576814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.755829 (E_RNA) where: Base-Base interactions energy: -510.557 where: short stacking energy: -231.046 Base-Backbone interact. energy: -0.672 local terms energy: -229.527754 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -56.754 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -684.407326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.407326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.001469 (E_RNA) where: Base-Base interactions energy: -480.985 where: short stacking energy: -212.357 Base-Backbone interact. energy: -1.392 local terms energy: -211.624422 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 9.594 (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: 1 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -668.972671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.972671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.432743 (E_RNA) where: Base-Base interactions energy: -464.986 where: short stacking energy: -219.576 Base-Backbone interact. energy: 5.852 local terms energy: -219.298679 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 9.460 (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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -580.306316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.306316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.447360 (E_RNA) where: Base-Base interactions energy: -417.872 where: short stacking energy: -181.282 Base-Backbone interact. energy: -0.387 local terms energy: -175.188694 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 13.141 (S_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: 93 Temperature: 0.900000 Total energy: -924.135091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.135091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.285872 (E_RNA) where: Base-Base interactions energy: -672.599 where: short stacking energy: -303.713 Base-Backbone interact. energy: 0.799 local terms energy: -252.485955 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -74.021 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -901.163942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.163942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.930479 (E_RNA) where: Base-Base interactions energy: -660.399 where: short stacking energy: -277.164 Base-Backbone interact. energy: -1.874 local terms energy: -239.658056 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -69.560 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: 3 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -831.260728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.260728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.697890 (E_RNA) where: Base-Base interactions energy: -602.668 where: short stacking energy: -248.787 Base-Backbone interact. energy: -2.736 local terms energy: -234.293636 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -61.424 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -780.292371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.292371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.512008 (E_RNA) where: Base-Base interactions energy: -547.467 where: short stacking energy: -244.483 Base-Backbone interact. energy: 0.800 local terms energy: -234.844675 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -60.996 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: 5 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -784.121934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.121934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.463900 (E_RNA) where: Base-Base interactions energy: -549.460 where: short stacking energy: -237.234 Base-Backbone interact. energy: 0.162 local terms energy: -236.165881 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -68.987 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: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -669.828404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.828404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.032636 (E_RNA) where: Base-Base interactions energy: -490.603 where: short stacking energy: -220.835 Base-Backbone interact. energy: -1.377 local terms energy: -195.051654 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 17.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -641.534455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.534455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.608905 (E_RNA) where: Base-Base interactions energy: -462.558 where: short stacking energy: -206.975 Base-Backbone interact. energy: -1.095 local terms energy: -191.956610 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 14.074 (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: 93 Temperature: 1.350000 Total energy: -580.926081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.926081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.401292 (E_RNA) where: Base-Base interactions energy: -399.520 where: short stacking energy: -150.816 Base-Backbone interact. energy: 1.557 local terms energy: -192.438369 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 9.475 (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: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -917.573738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.573738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.746409 (E_RNA) where: Base-Base interactions energy: -659.248 where: short stacking energy: -296.933 Base-Backbone interact. energy: -1.975 local terms energy: -256.523303 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -76.751 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -902.530554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.530554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.954767 (E_RNA) where: Base-Base interactions energy: -636.966 where: short stacking energy: -283.014 Base-Backbone interact. energy: -1.495 local terms energy: -264.493678 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -73.239 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -857.935359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.935359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.949702 (E_RNA) where: Base-Base interactions energy: -601.472 where: short stacking energy: -249.620 Base-Backbone interact. energy: -3.511 local terms energy: -257.966291 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -57.224 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -68.888 Dist. restrs. and SS energy: 5.014 (S_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: 94 Temperature: 1.092857 Total energy: -767.040927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.040927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.822623 (E_RNA) where: Base-Base interactions energy: -543.703 where: short stacking energy: -236.005 Base-Backbone interact. energy: -0.403 local terms energy: -224.717263 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -59.177 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -804.077058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.077058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.500172 (E_RNA) where: Base-Base interactions energy: -566.163 where: short stacking energy: -255.541 Base-Backbone interact. energy: -0.643 local terms energy: -237.693817 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -60.919 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -674.157216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.157216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.843332 (E_RNA) where: Base-Base interactions energy: -475.316 where: short stacking energy: -214.521 Base-Backbone interact. energy: -1.217 local terms energy: -207.310695 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 9.686 (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: 8 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -685.595324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.595324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.304879 (E_RNA) where: Base-Base interactions energy: -498.141 where: short stacking energy: -208.522 Base-Backbone interact. energy: 1.720 local terms energy: -195.883917 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 6.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -568.259815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.259815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.685371 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -186.788 Base-Backbone interact. energy: -0.291 local terms energy: -169.342457 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 11.426 (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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -927.288373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.288373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.409293 (E_RNA) where: Base-Base interactions energy: -655.180 where: short stacking energy: -289.861 Base-Backbone interact. energy: -2.222 local terms energy: -270.007632 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -75.940 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -894.163938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.163938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.854841 (E_RNA) where: Base-Base interactions energy: -638.387 where: short stacking energy: -282.313 Base-Backbone interact. energy: -0.604 local terms energy: -255.863540 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -74.572 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -854.354868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.354868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.710768 (E_RNA) where: Base-Base interactions energy: -612.617 where: short stacking energy: -263.229 Base-Backbone interact. energy: -2.238 local terms energy: -243.855818 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -74.634 Dist. restrs. and SS energy: 4.356 (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: 2 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -766.591253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.591253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.082716 (E_RNA) where: Base-Base interactions energy: -529.804 where: short stacking energy: -227.318 Base-Backbone interact. energy: -2.990 local terms energy: -235.288201 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -62.331 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -800.959095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.959095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.593448 (E_RNA) where: Base-Base interactions energy: -560.592 where: short stacking energy: -247.423 Base-Backbone interact. energy: -0.482 local terms energy: -240.519049 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -70.081 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -729.480469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.480469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.393910 (E_RNA) where: Base-Base interactions energy: -507.748 where: short stacking energy: -227.089 Base-Backbone interact. energy: 0.180 local terms energy: -225.825323 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -59.089 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -636.003804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.003804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.869777 (E_RNA) where: Base-Base interactions energy: -457.535 where: short stacking energy: -210.144 Base-Backbone interact. energy: 1.666 local terms energy: -198.001212 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 17.866 (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: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -546.740718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.740718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.403185 (E_RNA) where: Base-Base interactions energy: -399.542 where: short stacking energy: -168.720 Base-Backbone interact. energy: -1.961 local terms energy: -154.899740 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 9.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -933.953897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.953897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.968617 (E_RNA) where: Base-Base interactions energy: -665.238 where: short stacking energy: -291.410 Base-Backbone interact. energy: 0.576 local terms energy: -269.306379 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -71.774 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -901.889862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.889862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.107449 (E_RNA) where: Base-Base interactions energy: -632.559 where: short stacking energy: -277.652 Base-Backbone interact. energy: -1.986 local terms energy: -267.562043 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -68.786 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: 3 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -864.395979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.395979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.531811 (E_RNA) where: Base-Base interactions energy: -604.126 where: short stacking energy: -262.872 Base-Backbone interact. energy: -0.998 local terms energy: -264.407371 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -56.451 flat angles C4'-P-C4' energy: -62.250 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -67.602 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -737.711347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.711347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.841526 (E_RNA) where: Base-Base interactions energy: -529.026 where: short stacking energy: -231.898 Base-Backbone interact. energy: -0.287 local terms energy: -209.527791 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -52.627 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: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -801.852141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.852141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.752962 (E_RNA) where: Base-Base interactions energy: -557.507 where: short stacking energy: -252.384 Base-Backbone interact. energy: -2.845 local terms energy: -242.400241 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -64.255 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: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -737.000572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.000572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.510575 (E_RNA) where: Base-Base interactions energy: -510.305 where: short stacking energy: -235.164 Base-Backbone interact. energy: -0.878 local terms energy: -235.327537 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -67.791 Dist. restrs. and SS energy: 9.510 (S_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: 96 Temperature: 1.285714 Total energy: -627.817258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.817258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.731263 (E_RNA) where: Base-Base interactions energy: -438.936 where: short stacking energy: -191.632 Base-Backbone interact. energy: -0.943 local terms energy: -196.852019 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 8.914 (S_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: 96 Temperature: 1.350000 Total energy: -574.436788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.436788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.345914 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.852 local terms energy: -169.514655 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 8.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -930.258777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.258777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.585605 (E_RNA) where: Base-Base interactions energy: -664.233 where: short stacking energy: -288.934 Base-Backbone interact. energy: -0.995 local terms energy: -265.358059 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -76.748 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -910.480792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.480792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.773697 (E_RNA) where: Base-Base interactions energy: -648.933 where: short stacking energy: -281.428 Base-Backbone interact. energy: -1.333 local terms energy: -260.507582 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -69.610 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -852.366765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.366765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.996519 (E_RNA) where: Base-Base interactions energy: -592.621 where: short stacking energy: -266.316 Base-Backbone interact. energy: -3.812 local terms energy: -260.563313 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -75.635 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -818.157588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.157588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.848249 (E_RNA) where: Base-Base interactions energy: -583.713 where: short stacking energy: -257.667 Base-Backbone interact. energy: 1.154 local terms energy: -236.289818 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -68.559 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: 2 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -742.984990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.984990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.308653 (E_RNA) where: Base-Base interactions energy: -519.502 where: short stacking energy: -225.498 Base-Backbone interact. energy: -0.663 local terms energy: -226.143924 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -62.244 Dist. restrs. and SS energy: 3.324 (S_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: 97 Temperature: 1.221429 Total energy: -727.857564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.857564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.258797 (E_RNA) where: Base-Base interactions energy: -511.414 where: short stacking energy: -232.667 Base-Backbone interact. energy: -1.138 local terms energy: -221.707418 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -54.679 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -718.641913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.641913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.183641 (E_RNA) where: Base-Base interactions energy: -496.604 where: short stacking energy: -219.888 Base-Backbone interact. energy: -0.492 local terms energy: -229.087454 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -59.355 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -556.722186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.722186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.272691 (E_RNA) where: Base-Base interactions energy: -386.678 where: short stacking energy: -180.713 Base-Backbone interact. energy: -0.518 local terms energy: -187.075887 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 17.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -908.367167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.367167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.617777 (E_RNA) where: Base-Base interactions energy: -645.485 where: short stacking energy: -286.186 Base-Backbone interact. energy: -2.897 local terms energy: -260.235361 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -71.551 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -914.676575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.676575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.853659 (E_RNA) where: Base-Base interactions energy: -635.505 where: short stacking energy: -284.544 Base-Backbone interact. energy: -1.669 local terms energy: -277.680237 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -60.264 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -70.725 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -833.829952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.829952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.554002 (E_RNA) where: Base-Base interactions energy: -586.433 where: short stacking energy: -256.355 Base-Backbone interact. energy: -1.030 local terms energy: -247.090337 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -66.847 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: 3 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -842.591291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.591291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.281387 (E_RNA) where: Base-Base interactions energy: -608.386 where: short stacking energy: -280.104 Base-Backbone interact. energy: 0.560 local terms energy: -239.455541 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -70.089 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -742.685803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.685803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.184200 (E_RNA) where: Base-Base interactions energy: -518.935 where: short stacking energy: -220.753 Base-Backbone interact. energy: 1.659 local terms energy: -230.908809 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -57.831 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -739.649487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.649487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.803681 (E_RNA) where: Base-Base interactions energy: -522.766 where: short stacking energy: -220.302 Base-Backbone interact. energy: -3.296 local terms energy: -214.741736 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -726.026082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.026082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.615804 (E_RNA) where: Base-Base interactions energy: -529.915 where: short stacking energy: -235.524 Base-Backbone interact. energy: 0.482 local terms energy: -201.182281 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 4.590 (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: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -585.713216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.713216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.142565 (E_RNA) where: Base-Base interactions energy: -411.974 where: short stacking energy: -172.625 Base-Backbone interact. energy: -1.332 local terms energy: -181.836128 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -905.201601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.201601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.415461 (E_RNA) where: Base-Base interactions energy: -637.524 where: short stacking energy: -286.230 Base-Backbone interact. energy: -1.512 local terms energy: -266.379326 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -71.080 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -892.376750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.376750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.744312 (E_RNA) where: Base-Base interactions energy: -631.710 where: short stacking energy: -271.702 Base-Backbone interact. energy: -0.855 local terms energy: -260.179060 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -68.272 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -832.183074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.183074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.492404 (E_RNA) where: Base-Base interactions energy: -596.243 where: short stacking energy: -268.276 Base-Backbone interact. energy: -0.676 local terms energy: -236.572945 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -71.111 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -818.373803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.373803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.768468 (E_RNA) where: Base-Base interactions energy: -589.437 where: short stacking energy: -255.768 Base-Backbone interact. energy: 0.145 local terms energy: -233.476515 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -70.422 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -745.135093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.135093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.519757 (E_RNA) where: Base-Base interactions energy: -523.136 where: short stacking energy: -220.724 Base-Backbone interact. energy: -1.247 local terms energy: -225.136790 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -773.629309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.629309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.053115 (E_RNA) where: Base-Base interactions energy: -531.625 where: short stacking energy: -227.354 Base-Backbone interact. energy: -4.008 local terms energy: -239.420375 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -58.646 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -57.142 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -734.785617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.785617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.569135 (E_RNA) where: Base-Base interactions energy: -541.740 where: short stacking energy: -228.275 Base-Backbone interact. energy: -1.021 local terms energy: -194.807896 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -61.559 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: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -583.916019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.916019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.557833 (E_RNA) where: Base-Base interactions energy: -409.611 where: short stacking energy: -167.235 Base-Backbone interact. energy: -1.400 local terms energy: -187.546560 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 14.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -909.612357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.612357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.999605 (E_RNA) where: Base-Base interactions energy: -641.701 where: short stacking energy: -271.694 Base-Backbone interact. energy: -1.449 local terms energy: -266.849437 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -44.228 tors. eta vs tors. theta energy: -72.530 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: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -915.875765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.875765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.113674 (E_RNA) where: Base-Base interactions energy: -655.600 where: short stacking energy: -277.895 Base-Backbone interact. energy: -1.006 local terms energy: -259.508266 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -75.549 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: 5 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -843.039290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.039290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.452675 (E_RNA) where: Base-Base interactions energy: -588.472 where: short stacking energy: -256.464 Base-Backbone interact. energy: -1.613 local terms energy: -254.367572 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -68.772 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: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -827.998167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.998167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.549064 (E_RNA) where: Base-Base interactions energy: -589.350 where: short stacking energy: -248.634 Base-Backbone interact. energy: -1.507 local terms energy: -240.692633 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -69.190 Dist. restrs. and SS energy: 3.551 (S_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: 100 Temperature: 1.157143 Total energy: -765.662017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.662017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.882246 (E_RNA) where: Base-Base interactions energy: -545.790 where: short stacking energy: -232.134 Base-Backbone interact. energy: -1.892 local terms energy: -221.200015 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: 3.220 (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: 1 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -723.074839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.074839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.478616 (E_RNA) where: Base-Base interactions energy: -518.162 where: short stacking energy: -220.956 Base-Backbone interact. energy: -1.152 local terms energy: -209.164084 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -726.603550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.603550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.761023 (E_RNA) where: Base-Base interactions energy: -520.882 where: short stacking energy: -234.906 Base-Backbone interact. energy: 0.302 local terms energy: -210.181260 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -61.550 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -590.322799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.322799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.904346 (E_RNA) where: Base-Base interactions energy: -406.998 where: short stacking energy: -174.560 Base-Backbone interact. energy: -0.992 local terms energy: -195.914474 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -55.493 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 13.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -904.929865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.929865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.090528 (E_RNA) where: Base-Base interactions energy: -649.885 where: short stacking energy: -279.497 Base-Backbone interact. energy: -0.587 local terms energy: -254.618313 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -76.282 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: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -901.206514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.206514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.723544 (E_RNA) where: Base-Base interactions energy: -642.670 where: short stacking energy: -277.812 Base-Backbone interact. energy: -1.091 local terms energy: -257.962752 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -75.030 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: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -844.445237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.445237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.308130 (E_RNA) where: Base-Base interactions energy: -615.096 where: short stacking energy: -261.706 Base-Backbone interact. energy: -3.296 local terms energy: -226.915888 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -65.455 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: 3 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -813.862616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.862616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.703796 (E_RNA) where: Base-Base interactions energy: -582.542 where: short stacking energy: -243.330 Base-Backbone interact. energy: -0.462 local terms energy: -234.699187 where: bonds (distance) C4'-P energy: -58.528 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -63.768 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -760.179288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.179288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.391907 (E_RNA) where: Base-Base interactions energy: -549.116 where: short stacking energy: -233.778 Base-Backbone interact. energy: -1.839 local terms energy: -210.437425 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -58.170 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: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -736.628330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.628330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.543547 (E_RNA) where: Base-Base interactions energy: -519.932 where: short stacking energy: -242.408 Base-Backbone interact. energy: -0.167 local terms energy: -219.444594 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -728.655742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.655742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.189618 (E_RNA) where: Base-Base interactions energy: -525.794 where: short stacking energy: -217.301 Base-Backbone interact. energy: 0.089 local terms energy: -211.484168 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 8.534 (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: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -583.781366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.781366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.582376 (E_RNA) where: Base-Base interactions energy: -421.218 where: short stacking energy: -188.726 Base-Backbone interact. energy: 1.569 local terms energy: -173.932951 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 9.801 (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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -927.261117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.261117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.572330 (E_RNA) where: Base-Base interactions energy: -654.745 where: short stacking energy: -287.732 Base-Backbone interact. energy: -1.517 local terms energy: -271.310651 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -73.759 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -891.882988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.882988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.160149 (E_RNA) where: Base-Base interactions energy: -626.043 where: short stacking energy: -274.380 Base-Backbone interact. energy: -0.427 local terms energy: -265.689759 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -71.880 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -842.155136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.155136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.866330 (E_RNA) where: Base-Base interactions energy: -591.468 where: short stacking energy: -256.018 Base-Backbone interact. energy: 0.346 local terms energy: -251.743891 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -59.065 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -811.991396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.991396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.552234 (E_RNA) where: Base-Base interactions energy: -611.160 where: short stacking energy: -259.606 Base-Backbone interact. energy: -1.239 local terms energy: -204.153727 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -68.598 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -771.475688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.475688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.294637 (E_RNA) where: Base-Base interactions energy: -545.498 where: short stacking energy: -237.101 Base-Backbone interact. energy: -1.377 local terms energy: -225.419973 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -61.061 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: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -745.283277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.283277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.411337 (E_RNA) where: Base-Base interactions energy: -506.042 where: short stacking energy: -232.774 Base-Backbone interact. energy: -1.868 local terms energy: -239.501045 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -66.395 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -718.804083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.804083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.070504 (E_RNA) where: Base-Base interactions energy: -516.579 where: short stacking energy: -232.190 Base-Backbone interact. energy: -3.151 local terms energy: -210.341381 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -57.044 Dist. restrs. and SS energy: 11.266 (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: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -538.790924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.790924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.929194 (E_RNA) where: Base-Base interactions energy: -377.889 where: short stacking energy: -153.021 Base-Backbone interact. energy: -1.631 local terms energy: -171.409096 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 12.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -933.353970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.353970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.612158 (E_RNA) where: Base-Base interactions energy: -670.020 where: short stacking energy: -297.245 Base-Backbone interact. energy: -1.524 local terms energy: -262.067961 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -71.795 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -898.413356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.413356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.692951 (E_RNA) where: Base-Base interactions energy: -634.696 where: short stacking energy: -275.638 Base-Backbone interact. energy: -1.033 local terms energy: -262.964031 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -73.125 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -848.991501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.991501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.920973 (E_RNA) where: Base-Base interactions energy: -608.806 where: short stacking energy: -263.693 Base-Backbone interact. energy: 0.172 local terms energy: -241.286642 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -63.439 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: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -847.726505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.726505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.546851 (E_RNA) where: Base-Base interactions energy: -618.463 where: short stacking energy: -256.510 Base-Backbone interact. energy: 0.254 local terms energy: -234.337818 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -69.160 Dist. restrs. and SS energy: 4.820 (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: 2 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -770.300464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.300464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.795875 (E_RNA) where: Base-Base interactions energy: -533.292 where: short stacking energy: -226.371 Base-Backbone interact. energy: -1.431 local terms energy: -237.073516 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -61.875 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -742.363006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.363006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.562860 (E_RNA) where: Base-Base interactions energy: -530.965 where: short stacking energy: -229.759 Base-Backbone interact. energy: -1.239 local terms energy: -214.359193 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -57.702 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -770.634215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.634215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.705414 (E_RNA) where: Base-Base interactions energy: -539.151 where: short stacking energy: -234.420 Base-Backbone interact. energy: -1.751 local terms energy: -237.803545 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -65.243 Dist. restrs. and SS energy: 8.071 (S_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: 103 Temperature: 1.350000 Total energy: -509.781499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.781499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.106166 (E_RNA) where: Base-Base interactions energy: -363.861 where: short stacking energy: -144.858 Base-Backbone interact. energy: 0.445 local terms energy: -157.690890 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 11.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -934.107543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.107543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.528786 (E_RNA) where: Base-Base interactions energy: -662.042 where: short stacking energy: -282.185 Base-Backbone interact. energy: -2.335 local terms energy: -270.151339 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -74.138 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: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -898.499351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.499351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.587136 (E_RNA) where: Base-Base interactions energy: -639.014 where: short stacking energy: -275.869 Base-Backbone interact. energy: -1.329 local terms energy: -258.243625 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -70.438 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -837.968294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.968294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.006709 (E_RNA) where: Base-Base interactions energy: -600.052 where: short stacking energy: -267.664 Base-Backbone interact. energy: 1.022 local terms energy: -239.976814 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -65.822 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -817.795709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.795709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.246086 (E_RNA) where: Base-Base interactions energy: -594.757 where: short stacking energy: -241.657 Base-Backbone interact. energy: -2.002 local terms energy: -227.486986 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -63.927 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: 1 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -781.305903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.305903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.347878 (E_RNA) where: Base-Base interactions energy: -557.065 where: short stacking energy: -221.334 Base-Backbone interact. energy: -1.691 local terms energy: -224.591892 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -55.602 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: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -778.603097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.603097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.574159 (E_RNA) where: Base-Base interactions energy: -556.967 where: short stacking energy: -249.944 Base-Backbone interact. energy: -0.312 local terms energy: -222.295425 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -56.450 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -736.305902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.305902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.342022 (E_RNA) where: Base-Base interactions energy: -524.974 where: short stacking energy: -225.342 Base-Backbone interact. energy: -0.568 local terms energy: -211.800249 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -50.828 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: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -525.565779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.565779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.517357 (E_RNA) where: Base-Base interactions energy: -361.704 where: short stacking energy: -162.803 Base-Backbone interact. energy: 4.553 local terms energy: -181.366862 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 12.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -943.980334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.980334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.303895 (E_RNA) where: Base-Base interactions energy: -661.016 where: short stacking energy: -294.043 Base-Backbone interact. energy: -0.020 local terms energy: -283.267304 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -46.835 tors. eta vs tors. theta energy: -73.997 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -883.406061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.406061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.880235 (E_RNA) where: Base-Base interactions energy: -621.954 where: short stacking energy: -283.355 Base-Backbone interact. energy: -0.929 local terms energy: -260.996709 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -69.277 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: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -845.728516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.728516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.124522 (E_RNA) where: Base-Base interactions energy: -598.266 where: short stacking energy: -263.569 Base-Backbone interact. energy: -0.730 local terms energy: -249.128388 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -58.539 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: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -822.502733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.502733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.969028 (E_RNA) where: Base-Base interactions energy: -600.328 where: short stacking energy: -261.049 Base-Backbone interact. energy: 0.018 local terms energy: -228.659466 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -736.643574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.643574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.955861 (E_RNA) where: Base-Base interactions energy: -530.018 where: short stacking energy: -197.072 Base-Backbone interact. energy: 0.121 local terms energy: -210.058641 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -48.453 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: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -748.756712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.756712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.792520 (E_RNA) where: Base-Base interactions energy: -518.463 where: short stacking energy: -232.554 Base-Backbone interact. energy: -0.635 local terms energy: -230.694473 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -58.228 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -757.662681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.662681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.182599 (E_RNA) where: Base-Base interactions energy: -532.717 where: short stacking energy: -232.825 Base-Backbone interact. energy: -0.197 local terms energy: -225.268936 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -66.439 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: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -565.870017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.033457 (E_RNA) where: Base-Base interactions energy: -403.996 where: short stacking energy: -178.697 Base-Backbone interact. energy: -1.155 local terms energy: -167.882523 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 7.163 (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: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -939.500482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.500482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.686035 (E_RNA) where: Base-Base interactions energy: -657.407 where: short stacking energy: -286.309 Base-Backbone interact. energy: -1.529 local terms energy: -280.750505 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -43.738 tors. eta vs tors. theta energy: -75.137 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -882.394309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.394309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.609180 (E_RNA) where: Base-Base interactions energy: -616.282 where: short stacking energy: -264.554 Base-Backbone interact. energy: -0.773 local terms energy: -265.553828 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -69.539 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -844.349113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.349113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.370654 (E_RNA) where: Base-Base interactions energy: -595.587 where: short stacking energy: -269.005 Base-Backbone interact. energy: -0.177 local terms energy: -251.607468 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -59.258 Dist. restrs. and SS energy: 3.022 (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: 3 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -829.924507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.924507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.188338 (E_RNA) where: Base-Base interactions energy: -588.358 where: short stacking energy: -245.140 Base-Backbone interact. energy: -0.593 local terms energy: -250.237525 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -67.607 Dist. restrs. and SS energy: 9.264 (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: 8 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -776.302062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.302062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.313013 (E_RNA) where: Base-Base interactions energy: -545.159 where: short stacking energy: -229.957 Base-Backbone interact. energy: -0.700 local terms energy: -231.453416 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -63.468 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: 1 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -748.164329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.164329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.142442 (E_RNA) where: Base-Base interactions energy: -547.393 where: short stacking energy: -227.914 Base-Backbone interact. energy: -0.121 local terms energy: -204.628165 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -54.992 Dist. restrs. and SS energy: 3.978 (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: 106 Temperature: 1.285714 Total energy: -758.814348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.814348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.577096 (E_RNA) where: Base-Base interactions energy: -548.558 where: short stacking energy: -247.151 Base-Backbone interact. energy: -0.167 local terms energy: -210.852398 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -58.819 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -539.881825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.881825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.667406 (E_RNA) where: Base-Base interactions energy: -363.093 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.799 local terms energy: -184.775125 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 8.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -918.913910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.913910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.108834 (E_RNA) where: Base-Base interactions energy: -656.958 where: short stacking energy: -280.203 Base-Backbone interact. energy: -4.085 local terms energy: -258.065919 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -76.927 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -910.376894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.376894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.612442 (E_RNA) where: Base-Base interactions energy: -635.443 where: short stacking energy: -288.825 Base-Backbone interact. energy: -2.457 local terms energy: -272.712357 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -73.823 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -843.661730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.661730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.305857 (E_RNA) where: Base-Base interactions energy: -595.252 where: short stacking energy: -268.822 Base-Backbone interact. energy: -3.416 local terms energy: -246.637918 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -70.069 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: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -832.025436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.025436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.091557 (E_RNA) where: Base-Base interactions energy: -604.666 where: short stacking energy: -263.942 Base-Backbone interact. energy: -0.521 local terms energy: -232.904048 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -69.337 Dist. restrs. and SS energy: 6.066 (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: 8 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -793.438671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.438671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.983497 (E_RNA) where: Base-Base interactions energy: -562.500 where: short stacking energy: -244.487 Base-Backbone interact. energy: -2.421 local terms energy: -229.062047 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -775.489306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.489306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.582987 (E_RNA) where: Base-Base interactions energy: -572.479 where: short stacking energy: -232.097 Base-Backbone interact. energy: -3.500 local terms energy: -203.603545 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -56.383 Dist. restrs. and SS energy: 4.094 (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: 2 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -765.517717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.517717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.224131 (E_RNA) where: Base-Base interactions energy: -545.970 where: short stacking energy: -240.748 Base-Backbone interact. energy: -0.631 local terms energy: -219.623767 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -62.483 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: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -523.778768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.778768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.072828 (E_RNA) where: Base-Base interactions energy: -368.691 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.532 local terms energy: -163.849631 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 9.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -940.852179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.852179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.250458 (E_RNA) where: Base-Base interactions energy: -664.858 where: short stacking energy: -285.264 Base-Backbone interact. energy: -0.820 local terms energy: -275.572499 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -79.552 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: 108 Temperature: 0.964286 Total energy: -889.168562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.168562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.469640 (E_RNA) where: Base-Base interactions energy: -621.248 where: short stacking energy: -276.850 Base-Backbone interact. energy: -1.387 local terms energy: -266.834702 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -76.267 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -835.220925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.220925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.464503 (E_RNA) where: Base-Base interactions energy: -593.005 where: short stacking energy: -265.519 Base-Backbone interact. energy: -2.042 local terms energy: -242.417613 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -70.775 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: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -798.615541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.615541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.514163 (E_RNA) where: Base-Base interactions energy: -572.985 where: short stacking energy: -229.476 Base-Backbone interact. energy: 5.017 local terms energy: -235.546447 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -70.864 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -788.971515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.971515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.519911 (E_RNA) where: Base-Base interactions energy: -574.363 where: short stacking energy: -228.212 Base-Backbone interact. energy: -3.086 local terms energy: -216.070581 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -53.930 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: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -780.870068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.870068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.810817 (E_RNA) where: Base-Base interactions energy: -541.458 where: short stacking energy: -225.241 Base-Backbone interact. energy: -0.824 local terms energy: -239.529017 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -63.896 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: 2 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -787.375693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.375693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.962440 (E_RNA) where: Base-Base interactions energy: -556.210 where: short stacking energy: -245.195 Base-Backbone interact. energy: 2.999 local terms energy: -234.751414 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -62.834 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -542.680057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.680057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.496730 (E_RNA) where: Base-Base interactions energy: -375.774 where: short stacking energy: -160.566 Base-Backbone interact. energy: 0.920 local terms energy: -180.642620 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 12.817 (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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -923.435479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.435479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.747218 (E_RNA) where: Base-Base interactions energy: -654.629 where: short stacking energy: -284.607 Base-Backbone interact. energy: 0.056 local terms energy: -269.174741 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -80.371 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -901.249420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.249420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.733615 (E_RNA) where: Base-Base interactions energy: -636.672 where: short stacking energy: -277.032 Base-Backbone interact. energy: -1.380 local terms energy: -263.681093 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -73.326 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -868.805781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.805781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.602875 (E_RNA) where: Base-Base interactions energy: -627.278 where: short stacking energy: -273.936 Base-Backbone interact. energy: 0.007 local terms energy: -244.331686 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -76.539 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -809.622673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.622673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.362033 (E_RNA) where: Base-Base interactions energy: -599.381 where: short stacking energy: -250.746 Base-Backbone interact. energy: -0.668 local terms energy: -217.313192 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -68.299 Dist. restrs. and SS energy: 7.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -775.436145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.436145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.383615 (E_RNA) where: Base-Base interactions energy: -561.782 where: short stacking energy: -231.101 Base-Backbone interact. energy: -0.211 local terms energy: -217.390250 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -57.067 Dist. restrs. and SS energy: 3.947 (S_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: 109 Temperature: 1.221429 Total energy: -791.327030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.327030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.825399 (E_RNA) where: Base-Base interactions energy: -554.109 where: short stacking energy: -248.778 Base-Backbone interact. energy: -1.561 local terms energy: -236.155073 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -59.237 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: 109 Temperature: 1.285714 Total energy: -733.014067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.014067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.740386 (E_RNA) where: Base-Base interactions energy: -528.174 where: short stacking energy: -228.069 Base-Backbone interact. energy: -0.436 local terms energy: -206.131045 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -54.730 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: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -555.616784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.616784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.614326 (E_RNA) where: Base-Base interactions energy: -383.020 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.483 local terms energy: -185.111483 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 12.998 (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: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -947.035152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.035152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.498821 (E_RNA) where: Base-Base interactions energy: -657.609 where: short stacking energy: -294.266 Base-Backbone interact. energy: -3.478 local terms energy: -286.412113 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -60.681 flat angles P-C4'-P energy: -45.507 tors. eta vs tors. theta energy: -80.558 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -901.500505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.500505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.747280 (E_RNA) where: Base-Base interactions energy: -639.800 where: short stacking energy: -284.326 Base-Backbone interact. energy: -1.849 local terms energy: -260.098060 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -79.388 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: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -833.008814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.008814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.226285 (E_RNA) where: Base-Base interactions energy: -599.376 where: short stacking energy: -254.302 Base-Backbone interact. energy: -1.340 local terms energy: -237.510191 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -63.438 Dist. restrs. and SS energy: 5.217 (S_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: 110 Temperature: 1.092857 Total energy: -857.231848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.231848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.791027 (E_RNA) where: Base-Base interactions energy: -620.065 where: short stacking energy: -268.291 Base-Backbone interact. energy: -0.259 local terms energy: -239.466856 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -71.629 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -817.361523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.361523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.981606 (E_RNA) where: Base-Base interactions energy: -565.767 where: short stacking energy: -252.301 Base-Backbone interact. energy: -2.326 local terms energy: -249.888979 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -67.281 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: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -770.241730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.241730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.099130 (E_RNA) where: Base-Base interactions energy: -555.994 where: short stacking energy: -225.280 Base-Backbone interact. energy: -4.062 local terms energy: -216.042725 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 5.857 (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: 8 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -752.117954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.117954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.397700 (E_RNA) where: Base-Base interactions energy: -541.202 where: short stacking energy: -247.810 Base-Backbone interact. energy: 0.942 local terms energy: -214.137723 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -62.162 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: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -591.233948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.233948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.822600 (E_RNA) where: Base-Base interactions energy: -411.407 where: short stacking energy: -176.304 Base-Backbone interact. energy: -1.521 local terms energy: -191.893942 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 13.589 (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: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -928.927085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.927085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.198518 (E_RNA) where: Base-Base interactions energy: -642.127 where: short stacking energy: -285.567 Base-Backbone interact. energy: -2.042 local terms energy: -285.029151 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -80.292 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -895.373836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.373836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.885525 (E_RNA) where: Base-Base interactions energy: -631.489 where: short stacking energy: -266.907 Base-Backbone interact. energy: -2.440 local terms energy: -261.956254 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -58.650 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -76.755 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -869.813790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.813790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.917447 (E_RNA) where: Base-Base interactions energy: -624.005 where: short stacking energy: -262.303 Base-Backbone interact. energy: -0.184 local terms energy: -249.728244 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -76.312 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -845.194008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.194008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.456519 (E_RNA) where: Base-Base interactions energy: -613.502 where: short stacking energy: -255.811 Base-Backbone interact. energy: -1.425 local terms energy: -232.529944 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -71.370 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: 2 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -812.952046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.952046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.555615 (E_RNA) where: Base-Base interactions energy: -560.802 where: short stacking energy: -261.349 Base-Backbone interact. energy: -0.287 local terms energy: -252.466687 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -67.062 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: 8 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -731.710676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.710676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.115545 (E_RNA) where: Base-Base interactions energy: -530.631 where: short stacking energy: -229.172 Base-Backbone interact. energy: -1.094 local terms energy: -202.390488 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -714.637892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.637892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.569238 (E_RNA) where: Base-Base interactions energy: -498.834 where: short stacking energy: -198.976 Base-Backbone interact. energy: -0.908 local terms energy: -217.827247 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -586.743024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.743024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523849 (E_RNA) where: Base-Base interactions energy: -412.698 where: short stacking energy: -177.986 Base-Backbone interact. energy: 0.019 local terms energy: -179.845182 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 5.781 (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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -916.291726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.291726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.387030 (E_RNA) where: Base-Base interactions energy: -639.881 where: short stacking energy: -284.487 Base-Backbone interact. energy: -1.952 local terms energy: -274.554187 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -77.091 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -899.147423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.147423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.687372 (E_RNA) where: Base-Base interactions energy: -642.637 where: short stacking energy: -288.957 Base-Backbone interact. energy: -2.534 local terms energy: -254.516260 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -77.122 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -868.453677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.453677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.026413 (E_RNA) where: Base-Base interactions energy: -618.798 where: short stacking energy: -262.731 Base-Backbone interact. energy: 1.046 local terms energy: -254.275133 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -76.791 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -830.168625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.168625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.485005 (E_RNA) where: Base-Base interactions energy: -583.904 where: short stacking energy: -256.517 Base-Backbone interact. energy: -1.107 local terms energy: -246.474353 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -68.293 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -803.738716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.738716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.466366 (E_RNA) where: Base-Base interactions energy: -560.874 where: short stacking energy: -255.125 Base-Backbone interact. energy: 0.584 local terms energy: -244.175912 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -65.440 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: 8 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -769.772676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.772676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.847048 (E_RNA) where: Base-Base interactions energy: -559.739 where: short stacking energy: -245.822 Base-Backbone interact. energy: -0.547 local terms energy: -212.560624 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -60.796 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -719.862423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.862423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.572269 (E_RNA) where: Base-Base interactions energy: -498.829 where: short stacking energy: -215.070 Base-Backbone interact. energy: -1.117 local terms energy: -222.626028 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -558.660537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.660537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.710250 (E_RNA) where: Base-Base interactions energy: -414.082 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.669 local terms energy: -153.958449 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 10.050 (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: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -913.194943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.194943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.369142 (E_RNA) where: Base-Base interactions energy: -645.232 where: short stacking energy: -283.477 Base-Backbone interact. energy: -1.391 local terms energy: -266.745772 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -41.561 tors. eta vs tors. theta energy: -75.149 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: 4 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -888.291605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.291605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.831278 (E_RNA) where: Base-Base interactions energy: -626.071 where: short stacking energy: -278.684 Base-Backbone interact. energy: -1.646 local terms energy: -261.113788 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -79.856 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: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -883.542492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.542492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.463357 (E_RNA) where: Base-Base interactions energy: -627.815 where: short stacking energy: -279.153 Base-Backbone interact. energy: -0.406 local terms energy: -260.241855 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -76.275 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -822.984939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.984939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.680590 (E_RNA) where: Base-Base interactions energy: -596.835 where: short stacking energy: -260.425 Base-Backbone interact. energy: 0.057 local terms energy: -227.902566 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -65.911 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -799.738354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.738354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.348115 (E_RNA) where: Base-Base interactions energy: -562.424 where: short stacking energy: -240.153 Base-Backbone interact. energy: -0.437 local terms energy: -237.486645 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -60.278 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -764.446763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.446763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.879278 (E_RNA) where: Base-Base interactions energy: -543.888 where: short stacking energy: -239.184 Base-Backbone interact. energy: 1.380 local terms energy: -224.371467 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: 2.433 (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: 1 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -730.369419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.369419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.199488 (E_RNA) where: Base-Base interactions energy: -509.736 where: short stacking energy: -235.198 Base-Backbone interact. energy: -0.998 local terms energy: -223.466346 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -56.916 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -600.495403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.495403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.737282 (E_RNA) where: Base-Base interactions energy: -435.290 where: short stacking energy: -176.582 Base-Backbone interact. energy: 2.396 local terms energy: -176.843315 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 9.242 (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: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -917.490140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.490140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.857430 (E_RNA) where: Base-Base interactions energy: -645.694 where: short stacking energy: -287.517 Base-Backbone interact. energy: 2.281 local terms energy: -274.444512 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -72.137 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -887.876377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.876377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.396722 (E_RNA) where: Base-Base interactions energy: -613.172 where: short stacking energy: -259.864 Base-Backbone interact. energy: -1.271 local terms energy: -273.954091 where: bonds (distance) C4'-P energy: -55.856 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -56.924 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -69.984 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -878.910985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.910985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.237067 (E_RNA) where: Base-Base interactions energy: -626.097 where: short stacking energy: -279.865 Base-Backbone interact. energy: -1.978 local terms energy: -256.161970 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -75.835 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -822.135266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.135266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.206767 (E_RNA) where: Base-Base interactions energy: -562.650 where: short stacking energy: -236.894 Base-Backbone interact. energy: -1.197 local terms energy: -260.359947 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -68.150 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: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -808.981286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.981286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.261217 (E_RNA) where: Base-Base interactions energy: -576.432 where: short stacking energy: -252.225 Base-Backbone interact. energy: -0.754 local terms energy: -232.074961 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -63.745 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -776.504122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.504122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.319363 (E_RNA) where: Base-Base interactions energy: -550.143 where: short stacking energy: -228.994 Base-Backbone interact. energy: 0.265 local terms energy: -228.441698 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -58.223 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -695.529193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.529193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.351934 (E_RNA) where: Base-Base interactions energy: -472.622 where: short stacking energy: -208.841 Base-Backbone interact. energy: -0.256 local terms energy: -227.474013 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -605.454246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.454246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.345483 (E_RNA) where: Base-Base interactions energy: -438.337 where: short stacking energy: -182.487 Base-Backbone interact. energy: -0.694 local terms energy: -181.314510 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 14.891 (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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -924.956045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.956045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.265217 (E_RNA) where: Base-Base interactions energy: -657.870 where: short stacking energy: -291.730 Base-Backbone interact. energy: -0.663 local terms energy: -266.732716 where: bonds (distance) C4'-P energy: -50.630 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -78.162 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -894.059882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.059882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.308607 (E_RNA) where: Base-Base interactions energy: -643.890 where: short stacking energy: -295.275 Base-Backbone interact. energy: -3.703 local terms energy: -246.715378 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -74.614 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -873.685207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.685207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.769454 (E_RNA) where: Base-Base interactions energy: -632.402 where: short stacking energy: -277.756 Base-Backbone interact. energy: -0.410 local terms energy: -246.957875 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -74.261 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -831.095626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.095626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.618230 (E_RNA) where: Base-Base interactions energy: -602.322 where: short stacking energy: -257.196 Base-Backbone interact. energy: -0.146 local terms energy: -234.150106 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -71.601 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -814.084289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.084289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.345815 (E_RNA) where: Base-Base interactions energy: -577.538 where: short stacking energy: -250.749 Base-Backbone interact. energy: -0.710 local terms energy: -236.097125 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -65.961 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: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -759.361501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.361501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.273155 (E_RNA) where: Base-Base interactions energy: -551.660 where: short stacking energy: -236.430 Base-Backbone interact. energy: 0.201 local terms energy: -209.813465 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -53.847 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: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -706.618925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.618925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.598834 (E_RNA) where: Base-Base interactions energy: -498.387 where: short stacking energy: -203.367 Base-Backbone interact. energy: -0.211 local terms energy: -210.001719 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -53.645 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: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -592.992853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.992853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.288279 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -179.657 Base-Backbone interact. energy: -0.476 local terms energy: -176.847189 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 15.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -900.110894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.110894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.458437 (E_RNA) where: Base-Base interactions energy: -631.507 where: short stacking energy: -278.893 Base-Backbone interact. energy: -1.468 local terms energy: -267.483735 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -55.380 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -75.801 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -893.240038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.240038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.581842 (E_RNA) where: Base-Base interactions energy: -627.837 where: short stacking energy: -268.946 Base-Backbone interact. energy: -1.176 local terms energy: -264.568968 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -57.686 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -73.774 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: 3 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -884.954830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.954830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.585888 (E_RNA) where: Base-Base interactions energy: -616.640 where: short stacking energy: -269.934 Base-Backbone interact. energy: -1.867 local terms energy: -272.079118 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -77.153 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -800.242553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.242553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.126412 (E_RNA) where: Base-Base interactions energy: -557.477 where: short stacking energy: -245.246 Base-Backbone interact. energy: 0.098 local terms energy: -246.747798 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -67.438 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -816.368100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.368100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.635343 (E_RNA) where: Base-Base interactions energy: -569.830 where: short stacking energy: -263.340 Base-Backbone interact. energy: -0.139 local terms energy: -246.666626 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -57.368 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -65.804 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -763.395070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.395070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.965474 (E_RNA) where: Base-Base interactions energy: -542.316 where: short stacking energy: -230.875 Base-Backbone interact. energy: -0.779 local terms energy: -220.870148 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -63.682 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -711.386868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.386868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.792152 (E_RNA) where: Base-Base interactions energy: -491.712 where: short stacking energy: -219.027 Base-Backbone interact. energy: -3.268 local terms energy: -221.812285 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -53.951 Dist. restrs. and SS energy: 5.405 (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: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -592.557851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.557851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982254 (E_RNA) where: Base-Base interactions energy: -414.498 where: short stacking energy: -178.029 Base-Backbone interact. energy: 2.919 local terms energy: -191.403881 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 10.424 (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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -915.747040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.747040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.013065 (E_RNA) where: Base-Base interactions energy: -652.795 where: short stacking energy: -298.592 Base-Backbone interact. energy: -1.003 local terms energy: -262.215387 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -75.012 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -893.237086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.237086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.732384 (E_RNA) where: Base-Base interactions energy: -629.810 where: short stacking energy: -277.206 Base-Backbone interact. energy: -1.028 local terms energy: -262.894861 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -75.267 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: 3 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -862.359547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.359547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.804238 (E_RNA) where: Base-Base interactions energy: -620.393 where: short stacking energy: -255.348 Base-Backbone interact. energy: -2.208 local terms energy: -246.203097 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -65.548 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -811.804333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.804333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.222064 (E_RNA) where: Base-Base interactions energy: -573.823 where: short stacking energy: -261.677 Base-Backbone interact. energy: -1.444 local terms energy: -236.955436 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -66.814 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -787.071916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.071916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.814911 (E_RNA) where: Base-Base interactions energy: -575.885 where: short stacking energy: -246.112 Base-Backbone interact. energy: -2.006 local terms energy: -211.924535 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -70.136 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -745.126008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.126008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.033804 (E_RNA) where: Base-Base interactions energy: -539.768 where: short stacking energy: -241.534 Base-Backbone interact. energy: -3.500 local terms energy: -208.766060 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -61.059 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -771.341180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.341180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.235734 (E_RNA) where: Base-Base interactions energy: -571.786 where: short stacking energy: -244.604 Base-Backbone interact. energy: -1.555 local terms energy: -198.894491 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -61.337 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: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -639.790158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.790158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.692373 (E_RNA) where: Base-Base interactions energy: -445.613 where: short stacking energy: -192.306 Base-Backbone interact. energy: -0.167 local terms energy: -201.913053 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -917.393159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.393159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.612459 (E_RNA) where: Base-Base interactions energy: -645.817 where: short stacking energy: -287.604 Base-Backbone interact. energy: -2.091 local terms energy: -269.703597 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -76.483 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -895.682089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.682089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.361149 (E_RNA) where: Base-Base interactions energy: -616.716 where: short stacking energy: -289.293 Base-Backbone interact. energy: 0.208 local terms energy: -279.853851 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -79.755 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: 3 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -879.587482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.587482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.041002 (E_RNA) where: Base-Base interactions energy: -633.875 where: short stacking energy: -260.413 Base-Backbone interact. energy: -0.978 local terms energy: -250.187469 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -65.840 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -813.297644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.297644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.018158 (E_RNA) where: Base-Base interactions energy: -576.140 where: short stacking energy: -256.736 Base-Backbone interact. energy: -0.874 local terms energy: -237.003590 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -68.738 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -762.453500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.453500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.547836 (E_RNA) where: Base-Base interactions energy: -536.590 where: short stacking energy: -219.745 Base-Backbone interact. energy: 0.996 local terms energy: -227.953643 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -59.349 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: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -789.925479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.925479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.726670 (E_RNA) where: Base-Base interactions energy: -573.043 where: short stacking energy: -251.997 Base-Backbone interact. energy: -0.199 local terms energy: -219.485436 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -74.065 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: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -786.749244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.749244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.452227 (E_RNA) where: Base-Base interactions energy: -559.521 where: short stacking energy: -240.596 Base-Backbone interact. energy: 2.917 local terms energy: -230.848291 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -66.671 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: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -618.027738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.027738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.549355 (E_RNA) where: Base-Base interactions energy: -445.080 where: short stacking energy: -189.209 Base-Backbone interact. energy: 0.869 local terms energy: -180.338139 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -893.932849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.932849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.208461 (E_RNA) where: Base-Base interactions energy: -629.682 where: short stacking energy: -283.151 Base-Backbone interact. energy: -2.509 local terms energy: -262.017536 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -75.076 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -883.080829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.080829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.800548 (E_RNA) where: Base-Base interactions energy: -616.977 where: short stacking energy: -276.247 Base-Backbone interact. energy: -0.902 local terms energy: -265.920966 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -58.928 flat angles P-C4'-P energy: -43.534 tors. eta vs tors. theta energy: -71.310 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -855.924415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.924415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.970038 (E_RNA) where: Base-Base interactions energy: -604.044 where: short stacking energy: -240.462 Base-Backbone interact. energy: -0.158 local terms energy: -255.767710 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -68.612 Dist. restrs. and SS energy: 4.046 (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: 2 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -801.995623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.995623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.701082 (E_RNA) where: Base-Base interactions energy: -563.238 where: short stacking energy: -243.336 Base-Backbone interact. energy: -0.815 local terms energy: -238.647983 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -70.499 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -771.947364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.947364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.359742 (E_RNA) where: Base-Base interactions energy: -543.234 where: short stacking energy: -231.102 Base-Backbone interact. energy: -1.355 local terms energy: -229.769938 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -57.019 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: 5 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -783.832851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.832851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.783938 (E_RNA) where: Base-Base interactions energy: -536.214 where: short stacking energy: -231.139 Base-Backbone interact. energy: -0.266 local terms energy: -250.303781 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -59.575 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -766.134442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.134442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.385976 (E_RNA) where: Base-Base interactions energy: -543.527 where: short stacking energy: -236.643 Base-Backbone interact. energy: 1.931 local terms energy: -224.790257 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -69.701 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -601.351354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.351354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.472730 (E_RNA) where: Base-Base interactions energy: -448.455 where: short stacking energy: -174.409 Base-Backbone interact. energy: 4.573 local terms energy: -166.591496 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 9.121 (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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -924.119944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.119944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.434411 (E_RNA) where: Base-Base interactions energy: -644.087 where: short stacking energy: -296.515 Base-Backbone interact. energy: -0.674 local terms energy: -279.672653 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -75.864 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -863.881706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.881706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.227291 (E_RNA) where: Base-Base interactions energy: -629.998 where: short stacking energy: -275.938 Base-Backbone interact. energy: -0.658 local terms energy: -233.571162 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -68.163 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -844.573244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.573244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.321419 (E_RNA) where: Base-Base interactions energy: -591.359 where: short stacking energy: -269.173 Base-Backbone interact. energy: -0.878 local terms energy: -258.084414 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -75.610 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -834.814371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.814371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.038925 (E_RNA) where: Base-Base interactions energy: -584.604 where: short stacking energy: -261.910 Base-Backbone interact. energy: -0.324 local terms energy: -250.110909 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -69.769 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -774.324189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.324189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.875952 (E_RNA) where: Base-Base interactions energy: -536.382 where: short stacking energy: -228.737 Base-Backbone interact. energy: -1.331 local terms energy: -238.163467 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -745.493932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.493932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.893313 (E_RNA) where: Base-Base interactions energy: -521.089 where: short stacking energy: -232.534 Base-Backbone interact. energy: -2.765 local terms energy: -226.039338 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -63.360 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -787.631377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.631377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.823770 (E_RNA) where: Base-Base interactions energy: -553.886 where: short stacking energy: -238.034 Base-Backbone interact. energy: -0.741 local terms energy: -233.196041 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -63.025 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -633.708706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.708706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.481324 (E_RNA) where: Base-Base interactions energy: -455.522 where: short stacking energy: -192.662 Base-Backbone interact. energy: 1.109 local terms energy: -189.068715 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 9.773 (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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -935.172583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.172583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.800008 (E_RNA) where: Base-Base interactions energy: -658.507 where: short stacking energy: -288.590 Base-Backbone interact. energy: -0.267 local terms energy: -277.025301 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -76.514 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: 121 Temperature: 0.964286 Total energy: -890.250964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.250964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.306415 (E_RNA) where: Base-Base interactions energy: -642.245 where: short stacking energy: -267.467 Base-Backbone interact. energy: -1.970 local terms energy: -251.091823 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -74.925 Dist. restrs. and SS energy: 5.055 (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: 4 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -864.749304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.749304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.455119 (E_RNA) where: Base-Base interactions energy: -624.384 where: short stacking energy: -281.568 Base-Backbone interact. energy: -0.828 local terms energy: -240.242720 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -64.980 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: 2 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -828.043098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.043098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.195297 (E_RNA) where: Base-Base interactions energy: -574.098 where: short stacking energy: -260.109 Base-Backbone interact. energy: -0.519 local terms energy: -253.578220 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -63.296 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -774.785357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.785357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.611356 (E_RNA) where: Base-Base interactions energy: -551.874 where: short stacking energy: -240.021 Base-Backbone interact. energy: -2.380 local terms energy: -222.356759 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -60.366 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: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -813.972049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.972049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.513558 (E_RNA) where: Base-Base interactions energy: -566.674 where: short stacking energy: -257.093 Base-Backbone interact. energy: -0.984 local terms energy: -246.855471 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -68.353 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -726.293792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.293792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.067331 (E_RNA) where: Base-Base interactions energy: -517.811 where: short stacking energy: -217.538 Base-Backbone interact. energy: 0.253 local terms energy: -215.509509 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -56.742 Dist. restrs. and SS energy: 6.774 (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: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -628.385562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.385562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.532310 (E_RNA) where: Base-Base interactions energy: -432.846 where: short stacking energy: -199.250 Base-Backbone interact. energy: 3.287 local terms energy: -204.973685 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 6.147 (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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -926.248943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.248943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.693684 (E_RNA) where: Base-Base interactions energy: -651.054 where: short stacking energy: -282.345 Base-Backbone interact. energy: -3.329 local terms energy: -272.310922 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -75.662 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -887.539318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.539318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.002294 (E_RNA) where: Base-Base interactions energy: -626.094 where: short stacking energy: -277.956 Base-Backbone interact. energy: -0.700 local terms energy: -266.207710 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -61.080 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -75.955 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -876.195401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.195401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.005847 (E_RNA) where: Base-Base interactions energy: -622.663 where: short stacking energy: -269.964 Base-Backbone interact. energy: -1.084 local terms energy: -253.258647 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -69.279 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: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -847.076782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.076782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.703710 (E_RNA) where: Base-Base interactions energy: -592.954 where: short stacking energy: -265.384 Base-Backbone interact. energy: -1.324 local terms energy: -253.425585 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -66.718 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: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -829.945937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.945937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.308987 (E_RNA) where: Base-Base interactions energy: -586.981 where: short stacking energy: -261.805 Base-Backbone interact. energy: -2.582 local terms energy: -240.745572 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -73.911 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: 122 Temperature: 1.221429 Total energy: -771.524341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.524341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.426040 (E_RNA) where: Base-Base interactions energy: -552.033 where: short stacking energy: -248.145 Base-Backbone interact. energy: -0.550 local terms energy: -219.842428 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -63.152 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -727.335635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.335635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.556327 (E_RNA) where: Base-Base interactions energy: -519.772 where: short stacking energy: -220.730 Base-Backbone interact. energy: -1.923 local terms energy: -207.861271 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -61.762 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -622.049509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.049509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.412040 (E_RNA) where: Base-Base interactions energy: -458.827 where: short stacking energy: -194.164 Base-Backbone interact. energy: 11.530 local terms energy: -182.115070 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -930.322986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.322986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.705662 (E_RNA) where: Base-Base interactions energy: -663.247 where: short stacking energy: -290.755 Base-Backbone interact. energy: -1.668 local terms energy: -265.791516 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -76.171 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -885.274983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.274983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.494703 (E_RNA) where: Base-Base interactions energy: -628.354 where: short stacking energy: -281.720 Base-Backbone interact. energy: -0.042 local terms energy: -257.098192 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -74.884 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -857.929894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.929894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.265980 (E_RNA) where: Base-Base interactions energy: -611.250 where: short stacking energy: -249.627 Base-Backbone interact. energy: 1.317 local terms energy: -252.333111 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -68.765 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -849.598832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.598832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.273518 (E_RNA) where: Base-Base interactions energy: -605.234 where: short stacking energy: -271.072 Base-Backbone interact. energy: 0.011 local terms energy: -245.050339 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -69.523 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -815.374264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.374264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.540317 (E_RNA) where: Base-Base interactions energy: -593.625 where: short stacking energy: -261.996 Base-Backbone interact. energy: -0.022 local terms energy: -221.893597 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -71.586 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -760.082805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.082805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.273425 (E_RNA) where: Base-Base interactions energy: -543.602 where: short stacking energy: -242.212 Base-Backbone interact. energy: -0.840 local terms energy: -216.831549 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -731.776188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.776188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.839869 (E_RNA) where: Base-Base interactions energy: -535.902 where: short stacking energy: -231.024 Base-Backbone interact. energy: 0.907 local terms energy: -202.844570 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -59.274 Dist. restrs. and SS energy: 6.064 (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: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -629.856261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.856261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.370769 (E_RNA) where: Base-Base interactions energy: -445.889 where: short stacking energy: -181.059 Base-Backbone interact. energy: -0.456 local terms energy: -186.025583 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -908.800588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.800588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.997867 (E_RNA) where: Base-Base interactions energy: -645.881 where: short stacking energy: -284.780 Base-Backbone interact. energy: -3.655 local terms energy: -259.462055 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -70.979 Dist. restrs. and SS energy: 0.197 (S_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: 124 Temperature: 0.964286 Total energy: -912.819692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.819692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.917138 (E_RNA) where: Base-Base interactions energy: -647.514 where: short stacking energy: -286.238 Base-Backbone interact. energy: 0.231 local terms energy: -265.634129 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -76.399 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -860.941593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.941593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.136758 (E_RNA) where: Base-Base interactions energy: -609.280 where: short stacking energy: -285.747 Base-Backbone interact. energy: -0.572 local terms energy: -251.284328 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -71.017 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -827.362127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.362127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.106486 (E_RNA) where: Base-Base interactions energy: -585.035 where: short stacking energy: -252.820 Base-Backbone interact. energy: -1.045 local terms energy: -246.026669 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: 4.744 (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: 2 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -815.833122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.833122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.075513 (E_RNA) where: Base-Base interactions energy: -564.601 where: short stacking energy: -250.350 Base-Backbone interact. energy: -0.877 local terms energy: -250.597866 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -71.498 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: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -784.373736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.373736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.295247 (E_RNA) where: Base-Base interactions energy: -554.537 where: short stacking energy: -238.779 Base-Backbone interact. energy: 0.233 local terms energy: -231.990973 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -62.904 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: 1 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -690.639036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.639036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.717943 (E_RNA) where: Base-Base interactions energy: -501.089 where: short stacking energy: -215.161 Base-Backbone interact. energy: -1.919 local terms energy: -193.710465 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -57.376 Dist. restrs. and SS energy: 6.079 (S_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: 124 Temperature: 1.350000 Total energy: -630.472719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.472719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.634462 (E_RNA) where: Base-Base interactions energy: -458.923 where: short stacking energy: -177.099 Base-Backbone interact. energy: 0.689 local terms energy: -175.400709 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -919.937305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.937305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.044684 (E_RNA) where: Base-Base interactions energy: -641.569 where: short stacking energy: -289.845 Base-Backbone interact. energy: -2.368 local terms energy: -276.107856 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -75.312 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -911.048185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.048185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.395389 (E_RNA) where: Base-Base interactions energy: -651.809 where: short stacking energy: -279.750 Base-Backbone interact. energy: -0.878 local terms energy: -258.708521 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -77.231 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -856.822406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.822406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.252524 (E_RNA) where: Base-Base interactions energy: -604.766 where: short stacking energy: -263.514 Base-Backbone interact. energy: -0.024 local terms energy: -252.462219 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -69.475 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -820.831252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.831252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.250644 (E_RNA) where: Base-Base interactions energy: -572.821 where: short stacking energy: -259.358 Base-Backbone interact. energy: -1.442 local terms energy: -247.987991 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -72.385 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: 3 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -833.276734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.276734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.130976 (E_RNA) where: Base-Base interactions energy: -595.743 where: short stacking energy: -246.581 Base-Backbone interact. energy: -1.208 local terms energy: -243.179939 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -71.423 Dist. restrs. and SS energy: 6.854 (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: 5 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -789.674938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.674938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.879816 (E_RNA) where: Base-Base interactions energy: -542.878 where: short stacking energy: -240.453 Base-Backbone interact. energy: -2.837 local terms energy: -245.165191 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -42.955 tors. eta vs tors. theta energy: -65.535 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: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -695.957336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.957336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.231819 (E_RNA) where: Base-Base interactions energy: -506.788 where: short stacking energy: -216.503 Base-Backbone interact. energy: 3.558 local terms energy: -194.001988 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -665.342964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.342964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.937767 (E_RNA) where: Base-Base interactions energy: -480.572 where: short stacking energy: -193.896 Base-Backbone interact. energy: -0.724 local terms energy: -186.641214 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -39.665 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: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -930.286620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.286620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.641861 (E_RNA) where: Base-Base interactions energy: -644.231 where: short stacking energy: -289.539 Base-Backbone interact. energy: 0.139 local terms energy: -286.549996 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -60.221 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -76.807 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -907.963981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.963981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.219421 (E_RNA) where: Base-Base interactions energy: -647.280 where: short stacking energy: -283.103 Base-Backbone interact. energy: 0.158 local terms energy: -261.098071 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -69.420 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: 8 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -862.721098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.721098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.081482 (E_RNA) where: Base-Base interactions energy: -599.655 where: short stacking energy: -255.980 Base-Backbone interact. energy: -1.292 local terms energy: -262.134312 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -69.760 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -821.389553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.389553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.037717 (E_RNA) where: Base-Base interactions energy: -586.011 where: short stacking energy: -268.029 Base-Backbone interact. energy: -2.246 local terms energy: -233.780933 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -66.485 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -819.154283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.154283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.684208 (E_RNA) where: Base-Base interactions energy: -585.671 where: short stacking energy: -254.622 Base-Backbone interact. energy: -0.598 local terms energy: -239.415030 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -71.786 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -738.080142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.080142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.702121 (E_RNA) where: Base-Base interactions energy: -518.103 where: short stacking energy: -222.950 Base-Backbone interact. energy: -0.595 local terms energy: -221.003865 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -58.612 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -684.020187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.020187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.551740 (E_RNA) where: Base-Base interactions energy: -479.893 where: short stacking energy: -195.392 Base-Backbone interact. energy: -1.295 local terms energy: -208.364186 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 5.532 (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: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -697.107168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.107168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.411574 (E_RNA) where: Base-Base interactions energy: -503.421 where: short stacking energy: -218.136 Base-Backbone interact. energy: 4.673 local terms energy: -203.662886 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -55.651 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -944.534412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.534412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.974460 (E_RNA) where: Base-Base interactions energy: -668.334 where: short stacking energy: -293.779 Base-Backbone interact. energy: -0.204 local terms energy: -276.436387 where: bonds (distance) C4'-P energy: -61.048 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -74.341 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -888.688355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.688355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.084154 (E_RNA) where: Base-Base interactions energy: -625.867 where: short stacking energy: -279.242 Base-Backbone interact. energy: -1.911 local terms energy: -261.305577 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -73.067 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: 4 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -887.970325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.970325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.299018 (E_RNA) where: Base-Base interactions energy: -633.520 where: short stacking energy: -277.967 Base-Backbone interact. energy: -0.391 local terms energy: -254.388117 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -70.383 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -840.639176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.639176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.059584 (E_RNA) where: Base-Base interactions energy: -584.531 where: short stacking energy: -267.861 Base-Backbone interact. energy: -1.409 local terms energy: -261.119131 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -77.035 Dist. restrs. and SS energy: 6.420 (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: 2 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -810.972155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.972155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.917841 (E_RNA) where: Base-Base interactions energy: -563.563 where: short stacking energy: -260.404 Base-Backbone interact. energy: -2.074 local terms energy: -246.280351 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -69.691 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -797.134537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.134537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.483987 (E_RNA) where: Base-Base interactions energy: -546.078 where: short stacking energy: -255.563 Base-Backbone interact. energy: -0.561 local terms energy: -252.844891 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -68.516 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -693.694675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.694675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.417995 (E_RNA) where: Base-Base interactions energy: -504.247 where: short stacking energy: -220.481 Base-Backbone interact. energy: -2.424 local terms energy: -193.746246 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 6.723 (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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -713.123389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.123389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.360130 (E_RNA) where: Base-Base interactions energy: -512.534 where: short stacking energy: -223.112 Base-Backbone interact. energy: -0.229 local terms energy: -202.596784 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -43.039 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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -938.052346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.052346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.481369 (E_RNA) where: Base-Base interactions energy: -652.543 where: short stacking energy: -287.084 Base-Backbone interact. energy: -1.051 local terms energy: -284.887252 where: bonds (distance) C4'-P energy: -56.547 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -60.842 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -75.126 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -881.031477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.031477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.247831 (E_RNA) where: Base-Base interactions energy: -610.686 where: short stacking energy: -273.592 Base-Backbone interact. energy: -1.448 local terms energy: -269.113658 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -75.402 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: 128 Temperature: 1.028571 Total energy: -875.083188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.083188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.449012 (E_RNA) where: Base-Base interactions energy: -623.678 where: short stacking energy: -273.697 Base-Backbone interact. energy: -3.540 local terms energy: -248.230627 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -72.779 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: 3 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -840.847339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.847339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.091299 (E_RNA) where: Base-Base interactions energy: -600.268 where: short stacking energy: -257.452 Base-Backbone interact. energy: -2.623 local terms energy: -243.200839 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -74.091 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -793.415019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.415019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.725592 (E_RNA) where: Base-Base interactions energy: -551.082 where: short stacking energy: -229.226 Base-Backbone interact. energy: -0.672 local terms energy: -243.971231 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -60.875 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -797.315257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.315257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.171937 (E_RNA) where: Base-Base interactions energy: -557.123 where: short stacking energy: -244.048 Base-Backbone interact. energy: 1.064 local terms energy: -242.112601 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -66.458 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: 1 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -712.443351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.443351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.600632 (E_RNA) where: Base-Base interactions energy: -518.841 where: short stacking energy: -220.255 Base-Backbone interact. energy: 1.058 local terms energy: -195.817370 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -666.371088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.371088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.703677 (E_RNA) where: Base-Base interactions energy: -487.155 where: short stacking energy: -199.120 Base-Backbone interact. energy: 1.233 local terms energy: -185.781615 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -937.671284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.671284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.971312 (E_RNA) where: Base-Base interactions energy: -653.322 where: short stacking energy: -288.318 Base-Backbone interact. energy: -0.599 local terms energy: -284.050397 where: bonds (distance) C4'-P energy: -57.659 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -885.382007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.382007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.764905 (E_RNA) where: Base-Base interactions energy: -644.554 where: short stacking energy: -288.411 Base-Backbone interact. energy: -0.346 local terms energy: -240.864340 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -68.421 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: 129 Temperature: 1.028571 Total energy: -866.962748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.962748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.225963 (E_RNA) where: Base-Base interactions energy: -619.303 where: short stacking energy: -277.159 Base-Backbone interact. energy: -0.191 local terms energy: -247.732110 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -58.363 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -76.733 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: 3 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -844.302247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.302247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.417119 (E_RNA) where: Base-Base interactions energy: -603.865 where: short stacking energy: -257.758 Base-Backbone interact. energy: -0.031 local terms energy: -245.520853 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -73.440 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -812.831526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.831526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.397852 (E_RNA) where: Base-Base interactions energy: -574.458 where: short stacking energy: -256.922 Base-Backbone interact. energy: -0.714 local terms energy: -240.225797 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -746.169526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.169526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.180621 (E_RNA) where: Base-Base interactions energy: -534.707 where: short stacking energy: -241.220 Base-Backbone interact. energy: -0.330 local terms energy: -213.144351 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -65.530 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -742.759179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.759179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.130838 (E_RNA) where: Base-Base interactions energy: -539.453 where: short stacking energy: -243.140 Base-Backbone interact. energy: 3.566 local terms energy: -208.243370 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -66.681 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: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -663.891372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.891372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.672460 (E_RNA) where: Base-Base interactions energy: -482.035 where: short stacking energy: -220.833 Base-Backbone interact. energy: -0.706 local terms energy: -188.932013 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -55.145 Dist. restrs. and SS energy: 7.781 (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: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -903.026383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.026383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.402814 (E_RNA) where: Base-Base interactions energy: -644.377 where: short stacking energy: -281.653 Base-Backbone interact. energy: -1.357 local terms energy: -257.669461 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -77.618 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -896.174497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.174497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.853648 (E_RNA) where: Base-Base interactions energy: -646.870 where: short stacking energy: -270.404 Base-Backbone interact. energy: -1.071 local terms energy: -248.912692 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -53.428 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -70.938 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: 8 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -858.982837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.982837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.184430 (E_RNA) where: Base-Base interactions energy: -610.613 where: short stacking energy: -261.405 Base-Backbone interact. energy: -0.934 local terms energy: -247.637138 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -70.888 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: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -811.341613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.341613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.697239 (E_RNA) where: Base-Base interactions energy: -574.727 where: short stacking energy: -249.853 Base-Backbone interact. energy: -0.961 local terms energy: -242.008968 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -69.443 Dist. restrs. and SS energy: 6.356 (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: 5 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -804.887349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.887349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.478311 (E_RNA) where: Base-Base interactions energy: -587.479 where: short stacking energy: -254.609 Base-Backbone interact. energy: -0.798 local terms energy: -217.200890 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -63.496 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: 1 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -764.500958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.500958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.036123 (E_RNA) where: Base-Base interactions energy: -537.819 where: short stacking energy: -245.496 Base-Backbone interact. energy: -0.809 local terms energy: -230.408936 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -60.629 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -757.243290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.243290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.217473 (E_RNA) where: Base-Base interactions energy: -545.859 where: short stacking energy: -233.111 Base-Backbone interact. energy: -0.408 local terms energy: -212.950195 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -60.408 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -646.507432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.507432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.633586 (E_RNA) where: Base-Base interactions energy: -473.931 where: short stacking energy: -195.207 Base-Backbone interact. energy: -0.985 local terms energy: -173.717342 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -916.812425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.812425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.873521 (E_RNA) where: Base-Base interactions energy: -663.384 where: short stacking energy: -286.924 Base-Backbone interact. energy: -0.630 local terms energy: -252.859378 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -79.304 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -904.822857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.822857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.310167 (E_RNA) where: Base-Base interactions energy: -643.538 where: short stacking energy: -284.138 Base-Backbone interact. energy: -0.495 local terms energy: -261.277460 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -76.230 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: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -882.301363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.301363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.730249 (E_RNA) where: Base-Base interactions energy: -618.316 where: short stacking energy: -272.693 Base-Backbone interact. energy: -0.110 local terms energy: -264.305141 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -76.890 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -850.368582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.368582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.226928 (E_RNA) where: Base-Base interactions energy: -615.112 where: short stacking energy: -254.702 Base-Backbone interact. energy: -1.132 local terms energy: -240.983115 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: 6.858 (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: 5 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -818.073062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.073062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.020888 (E_RNA) where: Base-Base interactions energy: -581.949 where: short stacking energy: -248.314 Base-Backbone interact. energy: -0.905 local terms energy: -236.167239 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -61.631 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: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -792.372894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.372894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.031126 (E_RNA) where: Base-Base interactions energy: -566.487 where: short stacking energy: -238.592 Base-Backbone interact. energy: -1.796 local terms energy: -224.748094 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -68.093 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: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -738.765453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.765453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.186186 (E_RNA) where: Base-Base interactions energy: -529.460 where: short stacking energy: -227.582 Base-Backbone interact. energy: -1.333 local terms energy: -213.393047 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -62.179 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -666.182717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.182717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.995145 (E_RNA) where: Base-Base interactions energy: -468.359 where: short stacking energy: -197.126 Base-Backbone interact. energy: -0.834 local terms energy: -204.801974 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: 7.812 (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: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -932.724775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.724775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.092174 (E_RNA) where: Base-Base interactions energy: -665.586 where: short stacking energy: -293.251 Base-Backbone interact. energy: -1.480 local terms energy: -266.026144 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -60.711 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -75.081 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -908.224640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.224640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.463539 (E_RNA) where: Base-Base interactions energy: -651.192 where: short stacking energy: -286.579 Base-Backbone interact. energy: -0.390 local terms energy: -256.882206 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -76.962 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: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -873.025046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.025046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.423863 (E_RNA) where: Base-Base interactions energy: -614.967 where: short stacking energy: -264.140 Base-Backbone interact. energy: 0.236 local terms energy: -258.693324 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -75.731 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: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -857.538962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.538962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.403287 (E_RNA) where: Base-Base interactions energy: -607.853 where: short stacking energy: -260.476 Base-Backbone interact. energy: -0.680 local terms energy: -252.869963 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -77.555 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: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -798.622599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.622599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.031138 (E_RNA) where: Base-Base interactions energy: -566.700 where: short stacking energy: -246.803 Base-Backbone interact. energy: -0.299 local terms energy: -232.032244 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -66.350 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: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -790.904859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.904859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.464993 (E_RNA) where: Base-Base interactions energy: -593.605 where: short stacking energy: -257.980 Base-Backbone interact. energy: 0.340 local terms energy: -198.199757 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -60.927 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: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -733.038806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.038806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.661184 (E_RNA) where: Base-Base interactions energy: -530.547 where: short stacking energy: -218.124 Base-Backbone interact. energy: -1.820 local terms energy: -202.293961 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -50.563 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: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -698.483647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.483647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.121499 (E_RNA) where: Base-Base interactions energy: -501.800 where: short stacking energy: -213.408 Base-Backbone interact. energy: 2.758 local terms energy: -205.079533 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 5.638 (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: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -946.963362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.963362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.124578 (E_RNA) where: Base-Base interactions energy: -674.066 where: short stacking energy: -289.462 Base-Backbone interact. energy: -1.000 local terms energy: -272.058891 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -79.357 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: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -917.579654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.579654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.950342 (E_RNA) where: Base-Base interactions energy: -648.980 where: short stacking energy: -282.704 Base-Backbone interact. energy: -1.134 local terms energy: -267.836339 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -79.405 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -879.283825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.283825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.435274 (E_RNA) where: Base-Base interactions energy: -627.746 where: short stacking energy: -276.269 Base-Backbone interact. energy: 2.673 local terms energy: -254.361804 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -69.171 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -819.179445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.179445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.649772 (E_RNA) where: Base-Base interactions energy: -576.847 where: short stacking energy: -247.989 Base-Backbone interact. energy: 0.484 local terms energy: -243.286993 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -61.194 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: 3 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -823.273820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.273820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.269969 (E_RNA) where: Base-Base interactions energy: -559.158 where: short stacking energy: -257.172 Base-Backbone interact. energy: -2.001 local terms energy: -269.110723 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -71.862 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -797.529943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.529943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.727057 (E_RNA) where: Base-Base interactions energy: -596.070 where: short stacking energy: -253.856 Base-Backbone interact. energy: -0.463 local terms energy: -203.193550 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -60.843 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: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -691.140403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.140403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.615622 (E_RNA) where: Base-Base interactions energy: -502.627 where: short stacking energy: -203.764 Base-Backbone interact. energy: 0.057 local terms energy: -193.045375 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 4.475 (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: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -697.206130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.206130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.558985 (E_RNA) where: Base-Base interactions energy: -503.524 where: short stacking energy: -219.570 Base-Backbone interact. energy: 0.776 local terms energy: -194.810521 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -53.990 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: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -908.469125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.469125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.264873 (E_RNA) where: Base-Base interactions energy: -626.708 where: short stacking energy: -276.000 Base-Backbone interact. energy: -0.262 local terms energy: -283.294424 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -81.028 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: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -923.622842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.622842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.881890 (E_RNA) where: Base-Base interactions energy: -668.389 where: short stacking energy: -301.154 Base-Backbone interact. energy: -0.421 local terms energy: -255.071572 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -75.172 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -850.714651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.714651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.880118 (E_RNA) where: Base-Base interactions energy: -591.563 where: short stacking energy: -257.862 Base-Backbone interact. energy: -2.049 local terms energy: -257.268310 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -67.803 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -862.786729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.786729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.947652 (E_RNA) where: Base-Base interactions energy: -607.725 where: short stacking energy: -271.471 Base-Backbone interact. energy: -3.473 local terms energy: -251.748852 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -70.420 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -811.263105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.263105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.278499 (E_RNA) where: Base-Base interactions energy: -581.587 where: short stacking energy: -236.215 Base-Backbone interact. energy: -2.649 local terms energy: -233.043357 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -71.647 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -797.591454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.591454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.345025 (E_RNA) where: Base-Base interactions energy: -573.187 where: short stacking energy: -245.364 Base-Backbone interact. energy: -1.199 local terms energy: -223.958920 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -58.851 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: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -742.339102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.339102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.001892 (E_RNA) where: Base-Base interactions energy: -519.950 where: short stacking energy: -238.818 Base-Backbone interact. energy: -1.729 local terms energy: -223.322654 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -60.710 Dist. restrs. and SS energy: 2.663 (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: 134 Temperature: 1.350000 Total energy: -686.070838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.070838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.694076 (E_RNA) where: Base-Base interactions energy: -483.467 where: short stacking energy: -214.968 Base-Backbone interact. energy: -1.514 local terms energy: -205.712639 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -922.972070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.972070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.035425 (E_RNA) where: Base-Base interactions energy: -653.698 where: short stacking energy: -282.403 Base-Backbone interact. energy: -0.381 local terms energy: -269.956402 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -76.012 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: 6 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -921.535193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.535193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.958603 (E_RNA) where: Base-Base interactions energy: -656.030 where: short stacking energy: -282.674 Base-Backbone interact. energy: -0.185 local terms energy: -265.743527 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -73.401 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -845.911665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.911665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.605967 (E_RNA) where: Base-Base interactions energy: -594.768 where: short stacking energy: -262.539 Base-Backbone interact. energy: -1.989 local terms energy: -249.849078 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -68.632 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: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -834.675817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.675817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.952183 (E_RNA) where: Base-Base interactions energy: -596.138 where: short stacking energy: -265.194 Base-Backbone interact. energy: -1.636 local terms energy: -237.177626 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -69.796 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -826.439804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.439804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.694363 (E_RNA) where: Base-Base interactions energy: -585.888 where: short stacking energy: -253.707 Base-Backbone interact. energy: -3.214 local terms energy: -241.592550 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -79.134 Dist. restrs. and SS energy: 4.255 (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: 5 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -812.981193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.981193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.915292 (E_RNA) where: Base-Base interactions energy: -594.777 where: short stacking energy: -248.878 Base-Backbone interact. energy: 1.426 local terms energy: -220.564690 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -55.506 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -779.109050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.109050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.753171 (E_RNA) where: Base-Base interactions energy: -552.683 where: short stacking energy: -249.578 Base-Backbone interact. energy: -0.799 local terms energy: -226.272013 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -59.816 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: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -692.800407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.800407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.037519 (E_RNA) where: Base-Base interactions energy: -510.230 where: short stacking energy: -202.491 Base-Backbone interact. energy: -0.994 local terms energy: -183.813862 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -52.773 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: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -931.634071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.634071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.909273 (E_RNA) where: Base-Base interactions energy: -651.690 where: short stacking energy: -280.915 Base-Backbone interact. energy: -1.541 local terms energy: -278.677597 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -75.855 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: 8 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -909.825706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.825706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.808513 (E_RNA) where: Base-Base interactions energy: -658.094 where: short stacking energy: -291.475 Base-Backbone interact. energy: -1.034 local terms energy: -252.681275 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -78.073 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -862.906988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.906988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.130605 (E_RNA) where: Base-Base interactions energy: -624.005 where: short stacking energy: -286.348 Base-Backbone interact. energy: -2.988 local terms energy: -236.138146 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -74.418 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: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -814.016193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.016193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.362065 (E_RNA) where: Base-Base interactions energy: -572.532 where: short stacking energy: -257.605 Base-Backbone interact. energy: -0.456 local terms energy: -242.373929 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -69.926 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: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -822.023973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.023973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.551361 (E_RNA) where: Base-Base interactions energy: -577.745 where: short stacking energy: -250.783 Base-Backbone interact. energy: -1.828 local terms energy: -246.978425 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -76.075 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -794.078839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.078839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.702165 (E_RNA) where: Base-Base interactions energy: -579.886 where: short stacking energy: -254.975 Base-Backbone interact. energy: -1.536 local terms energy: -213.280071 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -62.503 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -750.245480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.245480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.132097 (E_RNA) where: Base-Base interactions energy: -541.145 where: short stacking energy: -240.526 Base-Backbone interact. energy: 3.487 local terms energy: -213.473336 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -65.172 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: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -680.227783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.227783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.761436 (E_RNA) where: Base-Base interactions energy: -464.586 where: short stacking energy: -210.009 Base-Backbone interact. energy: -1.220 local terms energy: -219.955512 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -57.834 Dist. restrs. and SS energy: 5.534 (S_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: 137 Temperature: 0.900000 Total energy: -954.823915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.823915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.935474 (E_RNA) where: Base-Base interactions energy: -675.561 where: short stacking energy: -294.473 Base-Backbone interact. energy: -2.283 local terms energy: -277.090978 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -84.399 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -912.756739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.756739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.849288 (E_RNA) where: Base-Base interactions energy: -661.015 where: short stacking energy: -293.650 Base-Backbone interact. energy: 0.668 local terms energy: -253.501836 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -75.642 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -851.423458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.423458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.563962 (E_RNA) where: Base-Base interactions energy: -602.434 where: short stacking energy: -263.124 Base-Backbone interact. energy: -2.379 local terms energy: -246.750260 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -63.272 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -842.767460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.767460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.038917 (E_RNA) where: Base-Base interactions energy: -596.858 where: short stacking energy: -264.821 Base-Backbone interact. energy: 1.196 local terms energy: -249.377625 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -72.706 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -800.567642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.567642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.288349 (E_RNA) where: Base-Base interactions energy: -553.602 where: short stacking energy: -249.634 Base-Backbone interact. energy: -2.225 local terms energy: -249.461835 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -71.448 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -794.014375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.014375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.338429 (E_RNA) where: Base-Base interactions energy: -551.665 where: short stacking energy: -246.034 Base-Backbone interact. energy: -0.221 local terms energy: -242.452381 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -60.675 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -759.583933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.583933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.189702 (E_RNA) where: Base-Base interactions energy: -531.396 where: short stacking energy: -236.799 Base-Backbone interact. energy: 0.373 local terms energy: -229.166812 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -66.254 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -700.615384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.615384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.357161 (E_RNA) where: Base-Base interactions energy: -497.817 where: short stacking energy: -224.176 Base-Backbone interact. energy: 7.305 local terms energy: -213.844694 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -936.041007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.041007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.195233 (E_RNA) where: Base-Base interactions energy: -661.954 where: short stacking energy: -278.605 Base-Backbone interact. energy: -4.327 local terms energy: -269.914079 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -75.851 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: 8 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -918.356581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.356581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.006045 (E_RNA) where: Base-Base interactions energy: -656.175 where: short stacking energy: -271.412 Base-Backbone interact. energy: -0.816 local terms energy: -262.015672 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -75.915 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: 2 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -838.160082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.160082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.585769 (E_RNA) where: Base-Base interactions energy: -587.370 where: short stacking energy: -254.170 Base-Backbone interact. energy: -1.310 local terms energy: -249.905461 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -67.643 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: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -823.554859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.554859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.246964 (E_RNA) where: Base-Base interactions energy: -602.037 where: short stacking energy: -280.641 Base-Backbone interact. energy: -1.484 local terms energy: -220.725838 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -67.151 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: 3 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -782.361016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.361016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.822166 (E_RNA) where: Base-Base interactions energy: -557.272 where: short stacking energy: -251.972 Base-Backbone interact. energy: -1.052 local terms energy: -228.497817 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -774.595833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.595833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.146875 (E_RNA) where: Base-Base interactions energy: -551.444 where: short stacking energy: -234.003 Base-Backbone interact. energy: -1.326 local terms energy: -222.376846 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -59.794 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -746.641865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.641865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.781175 (E_RNA) where: Base-Base interactions energy: -533.428 where: short stacking energy: -227.409 Base-Backbone interact. energy: -2.168 local terms energy: -211.185135 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -52.704 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: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -728.467918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.467918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.910938 (E_RNA) where: Base-Base interactions energy: -523.001 where: short stacking energy: -219.977 Base-Backbone interact. energy: -1.330 local terms energy: -204.580389 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -59.154 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -944.497300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.497300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.627746 (E_RNA) where: Base-Base interactions energy: -660.839 where: short stacking energy: -295.166 Base-Backbone interact. energy: -1.363 local terms energy: -282.426299 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -78.257 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: 8 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -897.424511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.424511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.943084 (E_RNA) where: Base-Base interactions energy: -641.049 where: short stacking energy: -279.845 Base-Backbone interact. energy: -0.526 local terms energy: -256.367966 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -74.404 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: 2 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -853.242693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.242693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.538453 (E_RNA) where: Base-Base interactions energy: -592.566 where: short stacking energy: -254.974 Base-Backbone interact. energy: 0.122 local terms energy: -261.093703 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -68.988 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: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -846.325329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.325329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.294838 (E_RNA) where: Base-Base interactions energy: -609.536 where: short stacking energy: -273.999 Base-Backbone interact. energy: 1.949 local terms energy: -239.708580 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -64.043 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -792.607130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.607130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.851719 (E_RNA) where: Base-Base interactions energy: -558.167 where: short stacking energy: -252.208 Base-Backbone interact. energy: -0.611 local terms energy: -238.072954 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -64.821 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -795.155713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.155713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.466909 (E_RNA) where: Base-Base interactions energy: -563.764 where: short stacking energy: -234.952 Base-Backbone interact. energy: -0.866 local terms energy: -230.836495 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -65.851 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -775.569504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.569504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.573844 (E_RNA) where: Base-Base interactions energy: -553.684 where: short stacking energy: -241.777 Base-Backbone interact. energy: -0.423 local terms energy: -222.466155 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -61.968 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -747.958501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.958501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.468049 (E_RNA) where: Base-Base interactions energy: -526.797 where: short stacking energy: -230.022 Base-Backbone interact. energy: -1.930 local terms energy: -219.741827 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -54.181 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: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -950.744096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.744096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.828557 (E_RNA) where: Base-Base interactions energy: -662.089 where: short stacking energy: -289.394 Base-Backbone interact. energy: -5.235 local terms energy: -283.504126 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -58.329 flat angles P-C4'-P energy: -47.069 tors. eta vs tors. theta energy: -77.354 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: 6 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -932.173391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.173391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.121044 (E_RNA) where: Base-Base interactions energy: -648.393 where: short stacking energy: -273.056 Base-Backbone interact. energy: -0.380 local terms energy: -284.348441 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -62.566 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -76.374 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: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -857.925221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.925221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.266909 (E_RNA) where: Base-Base interactions energy: -623.691 where: short stacking energy: -258.192 Base-Backbone interact. energy: -1.100 local terms energy: -233.475958 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -65.525 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: 2 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -810.812797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.812797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.376976 (E_RNA) where: Base-Base interactions energy: -572.619 where: short stacking energy: -249.834 Base-Backbone interact. energy: -0.294 local terms energy: -238.463876 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -64.236 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: 140 Temperature: 1.157143 Total energy: -815.937826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.937826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.561174 (E_RNA) where: Base-Base interactions energy: -563.144 where: short stacking energy: -244.680 Base-Backbone interact. energy: -1.058 local terms energy: -252.358547 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -67.910 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: 3 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -769.106628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.106628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.934779 (E_RNA) where: Base-Base interactions energy: -552.926 where: short stacking energy: -242.034 Base-Backbone interact. energy: -1.922 local terms energy: -219.086821 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -66.382 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -751.661720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.661720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.056702 (E_RNA) where: Base-Base interactions energy: -512.366 where: short stacking energy: -223.744 Base-Backbone interact. energy: -1.633 local terms energy: -238.057750 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -724.947922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.947922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.347764 (E_RNA) where: Base-Base interactions energy: -524.717 where: short stacking energy: -219.399 Base-Backbone interact. energy: -0.429 local terms energy: -200.201623 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -59.798 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: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -942.536071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.536071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.094167 (E_RNA) where: Base-Base interactions energy: -676.972 where: short stacking energy: -288.387 Base-Backbone interact. energy: -2.093 local terms energy: -264.029241 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -74.865 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -918.093554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.093554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.135753 (E_RNA) where: Base-Base interactions energy: -659.643 where: short stacking energy: -287.014 Base-Backbone interact. energy: -0.819 local terms energy: -257.673872 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -79.363 Dist. restrs. and SS energy: 0.042 (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: 4 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -864.417048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.417048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.418739 (E_RNA) where: Base-Base interactions energy: -615.322 where: short stacking energy: -279.144 Base-Backbone interact. energy: -1.224 local terms energy: -248.873146 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -72.700 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: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -834.838415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.838415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.361656 (E_RNA) where: Base-Base interactions energy: -583.409 where: short stacking energy: -255.604 Base-Backbone interact. energy: -0.794 local terms energy: -251.158332 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -70.355 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -807.199050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.199050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.686026 (E_RNA) where: Base-Base interactions energy: -582.353 where: short stacking energy: -258.354 Base-Backbone interact. energy: -2.052 local terms energy: -223.281068 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -60.509 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -780.820605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.820605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.092879 (E_RNA) where: Base-Base interactions energy: -566.331 where: short stacking energy: -245.744 Base-Backbone interact. energy: -1.738 local terms energy: -213.024169 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -718.359700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.359700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.602659 (E_RNA) where: Base-Base interactions energy: -510.825 where: short stacking energy: -206.211 Base-Backbone interact. energy: -0.596 local terms energy: -215.181280 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: 8.243 (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: 141 Temperature: 1.350000 Total energy: -741.619905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.619905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.306315 (E_RNA) where: Base-Base interactions energy: -530.967 where: short stacking energy: -229.263 Base-Backbone interact. energy: -0.510 local terms energy: -210.829515 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -59.046 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -938.761735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.761735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.430005 (E_RNA) where: Base-Base interactions energy: -664.320 where: short stacking energy: -280.659 Base-Backbone interact. energy: -0.152 local terms energy: -274.957764 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -50.982 flat angles C4'-P-C4' energy: -58.895 flat angles P-C4'-P energy: -44.490 tors. eta vs tors. theta energy: -71.918 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: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -890.121823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.121823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.530542 (E_RNA) where: Base-Base interactions energy: -632.597 where: short stacking energy: -270.140 Base-Backbone interact. energy: -2.700 local terms energy: -255.233109 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -74.395 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -884.916048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.916048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.520208 (E_RNA) where: Base-Base interactions energy: -621.833 where: short stacking energy: -277.243 Base-Backbone interact. energy: -0.901 local terms energy: -262.786223 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -74.458 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: 2 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -815.110215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.110215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.457971 (E_RNA) where: Base-Base interactions energy: -576.031 where: short stacking energy: -247.500 Base-Backbone interact. energy: -0.940 local terms energy: -238.487409 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -70.496 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -802.957942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.957942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.119145 (E_RNA) where: Base-Base interactions energy: -566.411 where: short stacking energy: -260.210 Base-Backbone interact. energy: 0.762 local terms energy: -237.470027 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -64.459 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: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -752.766590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.766590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.259004 (E_RNA) where: Base-Base interactions energy: -531.104 where: short stacking energy: -233.314 Base-Backbone interact. energy: -2.293 local terms energy: -219.861045 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -721.123087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.123087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.477988 (E_RNA) where: Base-Base interactions energy: -521.688 where: short stacking energy: -232.366 Base-Backbone interact. energy: -0.668 local terms energy: -200.121526 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -55.867 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -729.223939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.223939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.870492 (E_RNA) where: Base-Base interactions energy: -535.873 where: short stacking energy: -213.231 Base-Backbone interact. energy: -0.404 local terms energy: -196.592921 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -59.996 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -936.195344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.195344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.554098 (E_RNA) where: Base-Base interactions energy: -655.076 where: short stacking energy: -286.784 Base-Backbone interact. energy: -0.819 local terms energy: -280.659674 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -75.208 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -891.163507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.163507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.272326 (E_RNA) where: Base-Base interactions energy: -624.600 where: short stacking energy: -272.662 Base-Backbone interact. energy: -3.250 local terms energy: -263.422362 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -76.954 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -875.213030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.213030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.454640 (E_RNA) where: Base-Base interactions energy: -615.668 where: short stacking energy: -265.819 Base-Backbone interact. energy: -1.079 local terms energy: -258.707498 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -77.683 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: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -854.159420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.159420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.547524 (E_RNA) where: Base-Base interactions energy: -607.185 where: short stacking energy: -268.428 Base-Backbone interact. energy: -0.163 local terms energy: -247.200019 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -68.496 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: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -790.013809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.013809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.726839 (E_RNA) where: Base-Base interactions energy: -545.530 where: short stacking energy: -233.911 Base-Backbone interact. energy: 1.233 local terms energy: -246.429329 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -62.591 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -744.909232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.909232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.828806 (E_RNA) where: Base-Base interactions energy: -540.737 where: short stacking energy: -231.936 Base-Backbone interact. energy: 0.910 local terms energy: -206.001682 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -50.616 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: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -696.286148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.286148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.997978 (E_RNA) where: Base-Base interactions energy: -516.021 where: short stacking energy: -216.822 Base-Backbone interact. energy: 0.404 local terms energy: -185.381816 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -724.897169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.897169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.250416 (E_RNA) where: Base-Base interactions energy: -513.706 where: short stacking energy: -209.052 Base-Backbone interact. energy: -1.316 local terms energy: -214.228121 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -54.652 Dist. restrs. and SS energy: 4.353 (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: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -926.641277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.641277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.272136 (E_RNA) where: Base-Base interactions energy: -651.455 where: short stacking energy: -277.763 Base-Backbone interact. energy: 1.985 local terms energy: -277.802291 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -72.282 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: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -899.894180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.894180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.017834 (E_RNA) where: Base-Base interactions energy: -637.137 where: short stacking energy: -273.773 Base-Backbone interact. energy: -1.631 local terms energy: -261.249154 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -70.858 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -879.873141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.873141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.346761 (E_RNA) where: Base-Base interactions energy: -623.184 where: short stacking energy: -263.777 Base-Backbone interact. energy: -1.252 local terms energy: -255.910147 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -70.877 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -889.295072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.295072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.677398 (E_RNA) where: Base-Base interactions energy: -627.265 where: short stacking energy: -291.659 Base-Backbone interact. energy: 0.872 local terms energy: -263.284137 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -79.108 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: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -816.081328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.081328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.987515 (E_RNA) where: Base-Base interactions energy: -583.255 where: short stacking energy: -257.256 Base-Backbone interact. energy: -0.352 local terms energy: -234.380093 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -71.802 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: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -765.817838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.817838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.228537 (E_RNA) where: Base-Base interactions energy: -547.881 where: short stacking energy: -236.133 Base-Backbone interact. energy: -1.763 local terms energy: -216.584240 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -59.544 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -752.032873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.032873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.242762 (E_RNA) where: Base-Base interactions energy: -533.598 where: short stacking energy: -219.912 Base-Backbone interact. energy: -1.458 local terms energy: -223.186617 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -59.215 Dist. restrs. and SS energy: 6.210 (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: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -692.077673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.077673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.910086 (E_RNA) where: Base-Base interactions energy: -506.578 where: short stacking energy: -218.177 Base-Backbone interact. energy: -0.290 local terms energy: -188.041962 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -51.567 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: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -938.361281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.361281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.626712 (E_RNA) where: Base-Base interactions energy: -660.013 where: short stacking energy: -284.948 Base-Backbone interact. energy: -2.099 local terms energy: -276.514873 where: bonds (distance) C4'-P energy: -55.284 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -43.608 tors. eta vs tors. theta energy: -70.059 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: 4 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -892.706469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.706469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.036955 (E_RNA) where: Base-Base interactions energy: -627.612 where: short stacking energy: -277.615 Base-Backbone interact. energy: -0.796 local terms energy: -264.629503 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -74.250 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -873.432551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.432551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.874399 (E_RNA) where: Base-Base interactions energy: -629.598 where: short stacking energy: -282.556 Base-Backbone interact. energy: -1.642 local terms energy: -242.633980 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -75.678 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -870.543291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.543291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.847673 (E_RNA) where: Base-Base interactions energy: -613.350 where: short stacking energy: -275.201 Base-Backbone interact. energy: -0.227 local terms energy: -257.270891 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -77.689 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -839.931996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.931996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.584649 (E_RNA) where: Base-Base interactions energy: -581.969 where: short stacking energy: -258.691 Base-Backbone interact. energy: -1.517 local terms energy: -257.099209 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -72.971 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: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -752.778603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.778603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.417077 (E_RNA) where: Base-Base interactions energy: -528.958 where: short stacking energy: -230.380 Base-Backbone interact. energy: -1.951 local terms energy: -229.508019 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -65.617 Dist. restrs. and SS energy: 7.638 (S_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: 145 Temperature: 1.285714 Total energy: -732.966457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.966457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.615025 (E_RNA) where: Base-Base interactions energy: -523.999 where: short stacking energy: -217.003 Base-Backbone interact. energy: -2.475 local terms energy: -208.140567 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -55.507 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: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -720.198476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.198476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.589839 (E_RNA) where: Base-Base interactions energy: -516.501 where: short stacking energy: -228.292 Base-Backbone interact. energy: 1.075 local terms energy: -206.163914 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -930.027584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.027584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.391543 (E_RNA) where: Base-Base interactions energy: -655.925 where: short stacking energy: -290.353 Base-Backbone interact. energy: -1.100 local terms energy: -273.366340 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -78.459 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: 4 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -889.492268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.492268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.884756 (E_RNA) where: Base-Base interactions energy: -628.216 where: short stacking energy: -286.274 Base-Backbone interact. energy: -0.607 local terms energy: -261.062336 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -73.537 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: 6 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -875.399572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.399572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.536165 (E_RNA) where: Base-Base interactions energy: -617.785 where: short stacking energy: -266.688 Base-Backbone interact. energy: -0.209 local terms energy: -257.541691 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -42.573 tors. eta vs tors. theta energy: -73.191 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -842.217332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.217332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.696067 (E_RNA) where: Base-Base interactions energy: -593.025 where: short stacking energy: -261.898 Base-Backbone interact. energy: -1.296 local terms energy: -248.375447 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -782.485819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.485819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.622203 (E_RNA) where: Base-Base interactions energy: -545.362 where: short stacking energy: -221.201 Base-Backbone interact. energy: -1.873 local terms energy: -242.387402 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -66.169 Dist. restrs. and SS energy: 7.136 (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: 7 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -815.398694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.398694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.132820 (E_RNA) where: Base-Base interactions energy: -588.129 where: short stacking energy: -253.549 Base-Backbone interact. energy: -0.178 local terms energy: -227.826037 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -53.002 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -70.340 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: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -724.787134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.787134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.450941 (E_RNA) where: Base-Base interactions energy: -517.798 where: short stacking energy: -209.181 Base-Backbone interact. energy: -0.789 local terms energy: -206.863815 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -714.073773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.073773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.225677 (E_RNA) where: Base-Base interactions energy: -519.900 where: short stacking energy: -228.149 Base-Backbone interact. energy: -0.545 local terms energy: -195.780755 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -56.048 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: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -944.535688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.535688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.052023 (E_RNA) where: Base-Base interactions energy: -673.985 where: short stacking energy: -309.628 Base-Backbone interact. energy: 0.121 local terms energy: -271.187687 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -63.570 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -80.054 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -914.019486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.019486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.406906 (E_RNA) where: Base-Base interactions energy: -627.574 where: short stacking energy: -279.627 Base-Backbone interact. energy: -0.437 local terms energy: -286.395093 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -57.102 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -72.323 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: 6 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -897.879434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.879434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.417743 (E_RNA) where: Base-Base interactions energy: -635.163 where: short stacking energy: -281.589 Base-Backbone interact. energy: -2.493 local terms energy: -260.761766 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -77.996 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -868.378453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.378453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.814249 (E_RNA) where: Base-Base interactions energy: -612.277 where: short stacking energy: -270.449 Base-Backbone interact. energy: -0.200 local terms energy: -256.337912 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -73.624 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -761.192115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.192115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.491083 (E_RNA) where: Base-Base interactions energy: -548.882 where: short stacking energy: -225.537 Base-Backbone interact. energy: 4.208 local terms energy: -225.816738 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -63.803 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -800.750904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.750904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.093351 (E_RNA) where: Base-Base interactions energy: -570.419 where: short stacking energy: -250.224 Base-Backbone interact. energy: -0.283 local terms energy: -232.391271 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -705.037320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.037320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.734836 (E_RNA) where: Base-Base interactions energy: -513.205 where: short stacking energy: -212.878 Base-Backbone interact. energy: -1.373 local terms energy: -191.156438 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -51.523 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: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -713.729273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.729273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.154563 (E_RNA) where: Base-Base interactions energy: -516.542 where: short stacking energy: -224.116 Base-Backbone interact. energy: -1.019 local terms energy: -196.593844 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -53.884 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -934.720542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.720542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.983560 (E_RNA) where: Base-Base interactions energy: -655.149 where: short stacking energy: -288.565 Base-Backbone interact. energy: -0.556 local terms energy: -279.278738 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -84.051 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -904.525886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.525886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.770197 (E_RNA) where: Base-Base interactions energy: -643.202 where: short stacking energy: -284.461 Base-Backbone interact. energy: -2.344 local terms energy: -259.224075 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -74.614 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -892.171166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.171166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.318368 (E_RNA) where: Base-Base interactions energy: -638.600 where: short stacking energy: -269.753 Base-Backbone interact. energy: -0.672 local terms energy: -253.046813 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -71.328 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -883.692186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.692186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.237679 (E_RNA) where: Base-Base interactions energy: -622.917 where: short stacking energy: -274.707 Base-Backbone interact. energy: -2.279 local terms energy: -259.041437 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -80.484 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: 148 Temperature: 1.157143 Total energy: -771.254341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.254341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.197694 (E_RNA) where: Base-Base interactions energy: -550.878 where: short stacking energy: -224.482 Base-Backbone interact. energy: 0.140 local terms energy: -224.459279 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -54.062 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -786.660206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.660206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.708039 (E_RNA) where: Base-Base interactions energy: -575.886 where: short stacking energy: -247.800 Base-Backbone interact. energy: -0.715 local terms energy: -213.106747 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -58.870 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -746.558521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.558521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.316135 (E_RNA) where: Base-Base interactions energy: -534.791 where: short stacking energy: -222.658 Base-Backbone interact. energy: -0.757 local terms energy: -211.768488 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -51.936 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: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -737.832766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.832766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.415995 (E_RNA) where: Base-Base interactions energy: -513.190 where: short stacking energy: -216.123 Base-Backbone interact. energy: 0.860 local terms energy: -229.085982 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -60.779 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -940.338714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.338714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.473382 (E_RNA) where: Base-Base interactions energy: -654.162 where: short stacking energy: -291.241 Base-Backbone interact. energy: -0.705 local terms energy: -285.606087 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -58.528 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -85.262 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -899.754881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.754881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.827757 (E_RNA) where: Base-Base interactions energy: -628.878 where: short stacking energy: -273.738 Base-Backbone interact. energy: -1.489 local terms energy: -269.459932 where: bonds (distance) C4'-P energy: -55.141 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -70.371 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -881.169822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.169822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.914758 (E_RNA) where: Base-Base interactions energy: -636.867 where: short stacking energy: -282.103 Base-Backbone interact. energy: -1.194 local terms energy: -243.853173 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -81.154 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: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -892.420341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.420341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.530738 (E_RNA) where: Base-Base interactions energy: -631.850 where: short stacking energy: -277.088 Base-Backbone interact. energy: -3.143 local terms energy: -257.538011 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -78.401 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -779.159262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.159262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.593469 (E_RNA) where: Base-Base interactions energy: -554.483 where: short stacking energy: -228.567 Base-Backbone interact. energy: -1.326 local terms energy: -226.784389 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -66.328 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: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -753.459420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.459420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.731923 (E_RNA) where: Base-Base interactions energy: -530.421 where: short stacking energy: -229.475 Base-Backbone interact. energy: -0.681 local terms energy: -223.630040 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -58.911 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -770.627131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.627131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.003998 (E_RNA) where: Base-Base interactions energy: -530.259 where: short stacking energy: -224.823 Base-Backbone interact. energy: -0.976 local terms energy: -240.769013 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -56.627 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -58.234 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: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -709.831846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.831846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.100612 (E_RNA) where: Base-Base interactions energy: -495.881 where: short stacking energy: -209.803 Base-Backbone interact. energy: 1.028 local terms energy: -220.247210 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -933.336665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.336665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.555239 (E_RNA) where: Base-Base interactions energy: -641.230 where: short stacking energy: -291.736 Base-Backbone interact. energy: -3.424 local terms energy: -288.901287 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -81.808 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -880.551122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.551122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.947840 (E_RNA) where: Base-Base interactions energy: -634.727 where: short stacking energy: -280.319 Base-Backbone interact. energy: 0.508 local terms energy: -246.728510 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -70.695 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -885.742318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.742318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.112098 (E_RNA) where: Base-Base interactions energy: -631.655 where: short stacking energy: -277.006 Base-Backbone interact. energy: 1.057 local terms energy: -255.513920 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -76.067 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -876.616088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.616088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.746724 (E_RNA) where: Base-Base interactions energy: -635.425 where: short stacking energy: -275.437 Base-Backbone interact. energy: -0.937 local terms energy: -240.383967 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -79.636 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -773.431662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.431662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.686826 (E_RNA) where: Base-Base interactions energy: -537.209 where: short stacking energy: -223.148 Base-Backbone interact. energy: -0.170 local terms energy: -237.307077 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -61.829 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: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -771.244545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.244545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.818569 (E_RNA) where: Base-Base interactions energy: -555.159 where: short stacking energy: -230.823 Base-Backbone interact. energy: 0.329 local terms energy: -221.988561 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -62.448 Dist. restrs. and SS energy: 5.574 (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: 7 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -791.718378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.718378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.112337 (E_RNA) where: Base-Base interactions energy: -569.628 where: short stacking energy: -257.360 Base-Backbone interact. energy: -0.356 local terms energy: -223.128761 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -63.278 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: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -728.014411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.014411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.600138 (E_RNA) where: Base-Base interactions energy: -520.657 where: short stacking energy: -232.528 Base-Backbone interact. energy: -1.613 local terms energy: -207.330064 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -53.857 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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -955.707036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.707036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.239223 (E_RNA) where: Base-Base interactions energy: -680.202 where: short stacking energy: -315.343 Base-Backbone interact. energy: -1.160 local terms energy: -274.877334 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -85.524 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: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -893.930481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.930481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.429412 (E_RNA) where: Base-Base interactions energy: -627.752 where: short stacking energy: -265.338 Base-Backbone interact. energy: -2.032 local terms energy: -264.645259 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -64.428 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: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -866.056093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.056093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.105380 (E_RNA) where: Base-Base interactions energy: -605.080 where: short stacking energy: -272.737 Base-Backbone interact. energy: -1.057 local terms energy: -259.968330 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -70.276 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -843.899013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.899013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.339532 (E_RNA) where: Base-Base interactions energy: -586.642 where: short stacking energy: -262.386 Base-Backbone interact. energy: -0.260 local terms energy: -257.437421 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -77.878 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: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -779.319334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.319334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.966211 (E_RNA) where: Base-Base interactions energy: -548.175 where: short stacking energy: -232.114 Base-Backbone interact. energy: 0.173 local terms energy: -231.963998 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -54.848 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: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -783.705358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.705358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.639015 (E_RNA) where: Base-Base interactions energy: -556.092 where: short stacking energy: -258.026 Base-Backbone interact. energy: 0.956 local terms energy: -230.503028 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -63.922 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: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -765.566719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.566719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.124137 (E_RNA) where: Base-Base interactions energy: -556.601 where: short stacking energy: -223.277 Base-Backbone interact. energy: -4.299 local terms energy: -209.224833 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -54.776 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -693.584915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.584915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.658107 (E_RNA) where: Base-Base interactions energy: -500.125 where: short stacking energy: -221.298 Base-Backbone interact. energy: -0.335 local terms energy: -194.197940 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -50.484 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: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -951.436811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.436811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.684696 (E_RNA) where: Base-Base interactions energy: -667.649 where: short stacking energy: -309.661 Base-Backbone interact. energy: -0.919 local terms energy: -283.117405 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -41.469 tors. eta vs tors. theta energy: -81.671 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: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -892.428003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.428003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.496135 (E_RNA) where: Base-Base interactions energy: -636.350 where: short stacking energy: -271.246 Base-Backbone interact. energy: -3.092 local terms energy: -253.053975 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -77.334 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -861.388094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.388094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.600205 (E_RNA) where: Base-Base interactions energy: -603.445 where: short stacking energy: -260.014 Base-Backbone interact. energy: -0.826 local terms energy: -257.329527 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -67.371 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: 2 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -874.132954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.132954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.431227 (E_RNA) where: Base-Base interactions energy: -630.777 where: short stacking energy: -269.137 Base-Backbone interact. energy: -1.297 local terms energy: -242.357116 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -67.139 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -778.897950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.897950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.580726 (E_RNA) where: Base-Base interactions energy: -564.824 where: short stacking energy: -243.607 Base-Backbone interact. energy: -1.277 local terms energy: -214.479624 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -60.532 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -760.563419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.563419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.974935 (E_RNA) where: Base-Base interactions energy: -561.696 where: short stacking energy: -229.668 Base-Backbone interact. energy: 1.811 local terms energy: -201.089713 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -56.949 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: 152 Temperature: 1.285714 Total energy: -740.641184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.641184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.388026 (E_RNA) where: Base-Base interactions energy: -528.332 where: short stacking energy: -215.900 Base-Backbone interact. energy: -0.687 local terms energy: -219.369303 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -63.566 Dist. restrs. and SS energy: 7.747 (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: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -709.980962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.980962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.598173 (E_RNA) where: Base-Base interactions energy: -495.125 where: short stacking energy: -221.212 Base-Backbone interact. energy: -1.255 local terms energy: -215.218557 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -55.677 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: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -936.965767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.965767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.101298 (E_RNA) where: Base-Base interactions energy: -657.085 where: short stacking energy: -308.566 Base-Backbone interact. energy: -2.385 local terms energy: -277.632008 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -80.691 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: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -891.107481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.107481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.459754 (E_RNA) where: Base-Base interactions energy: -631.215 where: short stacking energy: -271.595 Base-Backbone interact. energy: -1.021 local terms energy: -259.223935 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -68.364 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: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -869.715436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.715436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.999062 (E_RNA) where: Base-Base interactions energy: -610.637 where: short stacking energy: -277.545 Base-Backbone interact. energy: -1.723 local terms energy: -257.639503 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -68.566 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: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -842.743983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.743983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.047711 (E_RNA) where: Base-Base interactions energy: -602.047 where: short stacking energy: -245.481 Base-Backbone interact. energy: -1.200 local terms energy: -239.800834 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -783.479208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.479208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.655606 (E_RNA) where: Base-Base interactions energy: -557.778 where: short stacking energy: -247.884 Base-Backbone interact. energy: -0.912 local terms energy: -226.965924 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -65.353 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: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -747.833576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.833576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.381235 (E_RNA) where: Base-Base interactions energy: -533.210 where: short stacking energy: -216.569 Base-Backbone interact. energy: -1.371 local terms energy: -214.799948 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -733.199313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.199313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.742872 (E_RNA) where: Base-Base interactions energy: -527.021 where: short stacking energy: -223.573 Base-Backbone interact. energy: -1.093 local terms energy: -211.628542 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -61.093 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -737.792323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.792323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.843855 (E_RNA) where: Base-Base interactions energy: -511.801 where: short stacking energy: -229.255 Base-Backbone interact. energy: -1.437 local terms energy: -226.605329 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -66.238 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -906.769803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.769803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.004495 (E_RNA) where: Base-Base interactions energy: -634.723 where: short stacking energy: -270.987 Base-Backbone interact. energy: -1.505 local terms energy: -270.776189 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -76.888 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -898.478460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.478460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.065909 (E_RNA) where: Base-Base interactions energy: -634.025 where: short stacking energy: -259.469 Base-Backbone interact. energy: 2.705 local terms energy: -267.746014 where: bonds (distance) C4'-P energy: -58.384 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -73.660 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -884.457326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.457326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.754121 (E_RNA) where: Base-Base interactions energy: -629.480 where: short stacking energy: -269.874 Base-Backbone interact. energy: 1.636 local terms energy: -256.910271 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -74.506 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: 4 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -856.163054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.163054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.566161 (E_RNA) where: Base-Base interactions energy: -606.626 where: short stacking energy: -260.120 Base-Backbone interact. energy: -2.573 local terms energy: -247.368128 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -72.561 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -839.328351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.328351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.390078 (E_RNA) where: Base-Base interactions energy: -596.558 where: short stacking energy: -250.203 Base-Backbone interact. energy: -0.292 local terms energy: -243.539997 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -66.982 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -766.080723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.080723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.579299 (E_RNA) where: Base-Base interactions energy: -555.694 where: short stacking energy: -235.960 Base-Backbone interact. energy: -0.428 local terms energy: -211.457444 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -753.834421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.834421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.026897 (E_RNA) where: Base-Base interactions energy: -532.187 where: short stacking energy: -226.830 Base-Backbone interact. energy: 1.087 local terms energy: -224.927363 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -59.485 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -732.298710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.298710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.252561 (E_RNA) where: Base-Base interactions energy: -516.736 where: short stacking energy: -210.847 Base-Backbone interact. energy: -0.565 local terms energy: -217.951599 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -54.841 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: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -905.575628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.575628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.773505 (E_RNA) where: Base-Base interactions energy: -645.129 where: short stacking energy: -285.754 Base-Backbone interact. energy: -1.193 local terms energy: -259.450877 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -77.151 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -895.718654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.718654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.959230 (E_RNA) where: Base-Base interactions energy: -629.541 where: short stacking energy: -280.082 Base-Backbone interact. energy: -2.628 local terms energy: -263.790856 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -69.894 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -913.842661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.842661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.199354 (E_RNA) where: Base-Base interactions energy: -649.398 where: short stacking energy: -297.393 Base-Backbone interact. energy: 0.616 local terms energy: -265.417810 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -73.967 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -844.204714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.204714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.972155 (E_RNA) where: Base-Base interactions energy: -605.563 where: short stacking energy: -258.005 Base-Backbone interact. energy: 0.606 local terms energy: -240.014910 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -68.518 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: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -819.548266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.548266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.333723 (E_RNA) where: Base-Base interactions energy: -592.693 where: short stacking energy: -269.097 Base-Backbone interact. energy: 1.678 local terms energy: -230.318581 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -70.859 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: 5 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -802.226373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.226373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.861506 (E_RNA) where: Base-Base interactions energy: -560.706 where: short stacking energy: -263.125 Base-Backbone interact. energy: 0.019 local terms energy: -242.174843 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -68.059 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -736.872562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.872562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.815128 (E_RNA) where: Base-Base interactions energy: -523.066 where: short stacking energy: -226.655 Base-Backbone interact. energy: -0.760 local terms energy: -213.988545 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -56.506 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: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -697.321385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.321385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.298861 (E_RNA) where: Base-Base interactions energy: -514.767 where: short stacking energy: -234.184 Base-Backbone interact. energy: 4.012 local terms energy: -188.543387 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -56.918 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -922.490691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.490691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.241537 (E_RNA) where: Base-Base interactions energy: -651.042 where: short stacking energy: -297.079 Base-Backbone interact. energy: -0.759 local terms energy: -271.440001 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -82.008 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -911.437274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.437274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.030665 (E_RNA) where: Base-Base interactions energy: -644.665 where: short stacking energy: -288.315 Base-Backbone interact. energy: -0.634 local terms energy: -266.731847 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -77.980 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -883.961368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.961368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.544747 (E_RNA) where: Base-Base interactions energy: -627.600 where: short stacking energy: -272.363 Base-Backbone interact. energy: 1.839 local terms energy: -258.783431 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -73.705 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: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -851.195247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.195247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.437997 (E_RNA) where: Base-Base interactions energy: -596.195 where: short stacking energy: -262.425 Base-Backbone interact. energy: -2.721 local terms energy: -252.522577 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -69.957 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -801.604695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.604695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.497585 (E_RNA) where: Base-Base interactions energy: -584.541 where: short stacking energy: -256.590 Base-Backbone interact. energy: -1.581 local terms energy: -218.376088 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -57.001 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -780.128549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.128549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.486508 (E_RNA) where: Base-Base interactions energy: -551.228 where: short stacking energy: -242.472 Base-Backbone interact. energy: -1.365 local terms energy: -228.893978 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -64.472 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -730.575581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.575581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.709470 (E_RNA) where: Base-Base interactions energy: -525.817 where: short stacking energy: -220.346 Base-Backbone interact. energy: -0.819 local terms energy: -206.073574 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -694.137308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.137308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.182798 (E_RNA) where: Base-Base interactions energy: -489.774 where: short stacking energy: -211.142 Base-Backbone interact. energy: 0.829 local terms energy: -210.237694 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 5.045 (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: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -932.463583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.463583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.704358 (E_RNA) where: Base-Base interactions energy: -662.787 where: short stacking energy: -303.560 Base-Backbone interact. energy: -2.372 local terms energy: -267.545725 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -79.168 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -926.394850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.394850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.836596 (E_RNA) where: Base-Base interactions energy: -653.724 where: short stacking energy: -292.507 Base-Backbone interact. energy: -0.441 local terms energy: -272.671003 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -77.111 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: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -856.134810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.134810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.534186 (E_RNA) where: Base-Base interactions energy: -608.856 where: short stacking energy: -259.809 Base-Backbone interact. energy: -2.226 local terms energy: -245.452465 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -56.432 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -68.327 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: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -812.642058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.642058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.464102 (E_RNA) where: Base-Base interactions energy: -584.256 where: short stacking energy: -256.376 Base-Backbone interact. energy: -2.772 local terms energy: -227.436050 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -65.922 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -814.650661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.650661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.515387 (E_RNA) where: Base-Base interactions energy: -575.330 where: short stacking energy: -253.776 Base-Backbone interact. energy: 0.792 local terms energy: -240.977126 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -71.037 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -808.451301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.451301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.122600 (E_RNA) where: Base-Base interactions energy: -560.045 where: short stacking energy: -257.824 Base-Backbone interact. energy: -0.686 local terms energy: -248.391484 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -70.911 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: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -734.248734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.248734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.949321 (E_RNA) where: Base-Base interactions energy: -547.218 where: short stacking energy: -224.837 Base-Backbone interact. energy: -1.314 local terms energy: -187.417752 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -663.921499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.921499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.276040 (E_RNA) where: Base-Base interactions energy: -465.294 where: short stacking energy: -187.173 Base-Backbone interact. energy: -0.321 local terms energy: -205.661487 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -52.790 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -930.171867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.171867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.350531 (E_RNA) where: Base-Base interactions energy: -656.845 where: short stacking energy: -283.088 Base-Backbone interact. energy: -0.420 local terms energy: -273.085572 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -76.073 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -917.209095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.209095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.516572 (E_RNA) where: Base-Base interactions energy: -665.156 where: short stacking energy: -292.687 Base-Backbone interact. energy: -2.096 local terms energy: -250.264911 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -79.104 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -876.973879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.973879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.431551 (E_RNA) where: Base-Base interactions energy: -624.183 where: short stacking energy: -287.391 Base-Backbone interact. energy: -0.958 local terms energy: -252.290984 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -73.431 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -826.857934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.857934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.198519 (E_RNA) where: Base-Base interactions energy: -608.223 where: short stacking energy: -259.385 Base-Backbone interact. energy: -1.705 local terms energy: -217.269904 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -61.457 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: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -784.734930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.734930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.404742 (E_RNA) where: Base-Base interactions energy: -567.194 where: short stacking energy: -250.530 Base-Backbone interact. energy: 1.697 local terms energy: -219.907657 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -68.559 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -791.024241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.024241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.730078 (E_RNA) where: Base-Base interactions energy: -566.407 where: short stacking energy: -249.435 Base-Backbone interact. energy: -4.619 local terms energy: -220.704875 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -62.235 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -723.620076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.620076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.559142 (E_RNA) where: Base-Base interactions energy: -533.435 where: short stacking energy: -220.681 Base-Backbone interact. energy: -0.868 local terms energy: -190.256041 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -55.106 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: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -708.172728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.172728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.255049 (E_RNA) where: Base-Base interactions energy: -520.397 where: short stacking energy: -216.770 Base-Backbone interact. energy: 3.223 local terms energy: -198.080917 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -53.295 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -930.312877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.312877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.425359 (E_RNA) where: Base-Base interactions energy: -652.182 where: short stacking energy: -282.098 Base-Backbone interact. energy: -0.826 local terms energy: -277.417669 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -77.046 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -898.072053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.072053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.253461 (E_RNA) where: Base-Base interactions energy: -642.432 where: short stacking energy: -271.699 Base-Backbone interact. energy: 0.054 local terms energy: -255.874617 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -68.032 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: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -915.527443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.527443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.780269 (E_RNA) where: Base-Base interactions energy: -660.263 where: short stacking energy: -291.670 Base-Backbone interact. energy: -0.376 local terms energy: -255.141848 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -79.237 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: 7 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -845.010970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.010970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.644804 (E_RNA) where: Base-Base interactions energy: -608.292 where: short stacking energy: -271.027 Base-Backbone interact. energy: -0.614 local terms energy: -236.738679 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -66.836 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -801.628065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.628065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.128327 (E_RNA) where: Base-Base interactions energy: -567.978 where: short stacking energy: -249.877 Base-Backbone interact. energy: -1.142 local terms energy: -233.008207 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -64.779 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -789.065567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.065567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.482941 (E_RNA) where: Base-Base interactions energy: -559.664 where: short stacking energy: -244.947 Base-Backbone interact. energy: -2.533 local terms energy: -227.285427 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -741.093958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.093958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.561197 (E_RNA) where: Base-Base interactions energy: -545.810 where: short stacking energy: -239.237 Base-Backbone interact. energy: 0.516 local terms energy: -196.266435 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -61.644 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: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -687.551281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.551281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.627801 (E_RNA) where: Base-Base interactions energy: -492.862 where: short stacking energy: -220.164 Base-Backbone interact. energy: 1.188 local terms energy: -203.953963 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: 8.077 (S_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: 160 Temperature: 0.900000 Total energy: -920.172637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.172637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.551710 (E_RNA) where: Base-Base interactions energy: -659.216 where: short stacking energy: -287.486 Base-Backbone interact. energy: -0.008 local terms energy: -261.327377 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -71.484 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: 2 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -912.034241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.034241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.625639 (E_RNA) where: Base-Base interactions energy: -650.877 where: short stacking energy: -289.285 Base-Backbone interact. energy: -3.530 local terms energy: -258.217868 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -81.266 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -906.858788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.858788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.161261 (E_RNA) where: Base-Base interactions energy: -650.510 where: short stacking energy: -282.756 Base-Backbone interact. energy: -0.985 local terms energy: -255.666046 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -74.847 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: 160 Temperature: 1.092857 Total energy: -848.605970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.605970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.271949 (E_RNA) where: Base-Base interactions energy: -599.749 where: short stacking energy: -257.734 Base-Backbone interact. energy: -0.480 local terms energy: -249.043232 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -64.655 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -799.351566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.351566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.085492 (E_RNA) where: Base-Base interactions energy: -571.910 where: short stacking energy: -259.894 Base-Backbone interact. energy: -0.993 local terms energy: -228.183328 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -67.135 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -779.999462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.999462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.631142 (E_RNA) where: Base-Base interactions energy: -545.982 where: short stacking energy: -223.597 Base-Backbone interact. energy: -2.969 local terms energy: -231.680436 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -63.592 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -755.561868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.561868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.840833 (E_RNA) where: Base-Base interactions energy: -542.232 where: short stacking energy: -239.673 Base-Backbone interact. energy: -0.598 local terms energy: -213.010864 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -62.679 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -677.321100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.321100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.720298 (E_RNA) where: Base-Base interactions energy: -488.453 where: short stacking energy: -198.637 Base-Backbone interact. energy: -1.777 local terms energy: -195.490721 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -895.829503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.829503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.469976 (E_RNA) where: Base-Base interactions energy: -641.323 where: short stacking energy: -281.624 Base-Backbone interact. energy: -0.920 local terms energy: -255.226902 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -65.312 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: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -903.517377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.517377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.062453 (E_RNA) where: Base-Base interactions energy: -629.954 where: short stacking energy: -285.805 Base-Backbone interact. energy: -0.623 local terms energy: -273.485649 where: bonds (distance) C4'-P energy: -52.785 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -58.294 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -77.131 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: 6 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -920.120428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.120428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.289877 (E_RNA) where: Base-Base interactions energy: -661.763 where: short stacking energy: -289.654 Base-Backbone interact. energy: 0.537 local terms energy: -259.063392 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -76.101 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -822.814985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.814985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.570940 (E_RNA) where: Base-Base interactions energy: -601.715 where: short stacking energy: -272.894 Base-Backbone interact. energy: 0.923 local terms energy: -223.778056 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -65.475 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -838.282006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.282006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.526535 (E_RNA) where: Base-Base interactions energy: -605.843 where: short stacking energy: -271.180 Base-Backbone interact. energy: -0.767 local terms energy: -231.916572 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -70.624 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -819.029145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.029145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.174078 (E_RNA) where: Base-Base interactions energy: -595.653 where: short stacking energy: -259.238 Base-Backbone interact. energy: 0.895 local terms energy: -224.415930 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -806.668877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.668877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.105994 (E_RNA) where: Base-Base interactions energy: -581.607 where: short stacking energy: -256.484 Base-Backbone interact. energy: -0.370 local terms energy: -225.129196 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -71.109 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -677.575199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.575199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.002229 (E_RNA) where: Base-Base interactions energy: -484.389 where: short stacking energy: -211.806 Base-Backbone interact. energy: -0.343 local terms energy: -197.270603 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -922.775468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.775468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.947804 (E_RNA) where: Base-Base interactions energy: -650.084 where: short stacking energy: -284.865 Base-Backbone interact. energy: -1.588 local terms energy: -271.275968 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -75.520 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -909.025014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.025014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.306802 (E_RNA) where: Base-Base interactions energy: -638.397 where: short stacking energy: -285.011 Base-Backbone interact. energy: 0.791 local terms energy: -273.700094 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -69.314 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -912.414500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.414500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.715836 (E_RNA) where: Base-Base interactions energy: -655.522 where: short stacking energy: -284.313 Base-Backbone interact. energy: -3.990 local terms energy: -253.203266 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -74.033 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: 5 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -825.269230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.269230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.790042 (E_RNA) where: Base-Base interactions energy: -574.978 where: short stacking energy: -265.045 Base-Backbone interact. energy: -1.297 local terms energy: -250.514464 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -68.422 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: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -826.231432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.231432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.941211 (E_RNA) where: Base-Base interactions energy: -597.126 where: short stacking energy: -265.580 Base-Backbone interact. energy: -1.227 local terms energy: -228.587863 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -70.445 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: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -838.813405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.813405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.346102 (E_RNA) where: Base-Base interactions energy: -593.135 where: short stacking energy: -277.050 Base-Backbone interact. energy: -1.173 local terms energy: -245.037584 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -76.722 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -772.442010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.442010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.455134 (E_RNA) where: Base-Base interactions energy: -553.870 where: short stacking energy: -246.094 Base-Backbone interact. energy: -0.872 local terms energy: -218.713470 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -66.239 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -682.374967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.374967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.031768 (E_RNA) where: Base-Base interactions energy: -504.007 where: short stacking energy: -230.061 Base-Backbone interact. energy: 0.479 local terms energy: -185.504009 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -949.881554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.881554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.026337 (E_RNA) where: Base-Base interactions energy: -659.941 where: short stacking energy: -296.898 Base-Backbone interact. energy: -1.426 local terms energy: -288.659426 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -81.708 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -939.842761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.842761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.616030 (E_RNA) where: Base-Base interactions energy: -666.480 where: short stacking energy: -287.961 Base-Backbone interact. energy: -1.052 local terms energy: -273.084214 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -61.828 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -68.443 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: 6 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -896.733475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.733475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.277441 (E_RNA) where: Base-Base interactions energy: -637.605 where: short stacking energy: -270.087 Base-Backbone interact. energy: -1.277 local terms energy: -258.395108 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -71.045 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -842.979998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.979998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.391121 (E_RNA) where: Base-Base interactions energy: -604.056 where: short stacking energy: -268.309 Base-Backbone interact. energy: -0.967 local terms energy: -238.368500 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -817.615426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.615426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.597478 (E_RNA) where: Base-Base interactions energy: -563.279 where: short stacking energy: -249.728 Base-Backbone interact. energy: 1.833 local terms energy: -258.152012 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -73.167 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: 1 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -778.747162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.747162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.700542 (E_RNA) where: Base-Base interactions energy: -551.868 where: short stacking energy: -238.816 Base-Backbone interact. energy: -0.362 local terms energy: -227.470704 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -64.472 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: 7 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -775.470985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.470985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.937600 (E_RNA) where: Base-Base interactions energy: -559.077 where: short stacking energy: -250.017 Base-Backbone interact. energy: -1.779 local terms energy: -215.081515 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -72.778 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: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -667.515779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.515779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.640996 (E_RNA) where: Base-Base interactions energy: -489.888 where: short stacking energy: -216.247 Base-Backbone interact. energy: -0.807 local terms energy: -181.945892 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 5.125 (S_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: 164 Temperature: 0.900000 Total energy: -944.464167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.464167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.709833 (E_RNA) where: Base-Base interactions energy: -670.893 where: short stacking energy: -297.251 Base-Backbone interact. energy: -0.453 local terms energy: -273.363656 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -79.887 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -899.707536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.707536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.506756 (E_RNA) where: Base-Base interactions energy: -629.244 where: short stacking energy: -282.787 Base-Backbone interact. energy: -0.474 local terms energy: -271.788686 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -58.524 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -49.559 tors. eta vs tors. theta energy: -65.127 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -905.426606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.426606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.745263 (E_RNA) where: Base-Base interactions energy: -639.795 where: short stacking energy: -267.678 Base-Backbone interact. energy: -0.803 local terms energy: -265.147906 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -46.286 tors. eta vs tors. theta energy: -72.428 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -831.709233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.709233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.121029 (E_RNA) where: Base-Base interactions energy: -595.794 where: short stacking energy: -262.425 Base-Backbone interact. energy: 1.509 local terms energy: -237.836299 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -64.673 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: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -813.058607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.058607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.748492 (E_RNA) where: Base-Base interactions energy: -575.593 where: short stacking energy: -258.451 Base-Backbone interact. energy: 0.655 local terms energy: -239.810859 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -70.568 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -779.062996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.062996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.629527 (E_RNA) where: Base-Base interactions energy: -568.275 where: short stacking energy: -241.650 Base-Backbone interact. energy: -1.085 local terms energy: -210.270069 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -67.482 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -819.254374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.254374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.084264 (E_RNA) where: Base-Base interactions energy: -588.199 where: short stacking energy: -276.004 Base-Backbone interact. energy: 0.023 local terms energy: -231.907555 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -69.726 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -643.541211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.541211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.193884 (E_RNA) where: Base-Base interactions energy: -447.969 where: short stacking energy: -200.363 Base-Backbone interact. energy: 1.302 local terms energy: -205.526664 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 8.653 (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: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -946.878505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.878505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.024903 (E_RNA) where: Base-Base interactions energy: -668.824 where: short stacking energy: -294.918 Base-Backbone interact. energy: -0.524 local terms energy: -277.676862 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -81.615 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -928.673210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.673210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.101118 (E_RNA) where: Base-Base interactions energy: -660.272 where: short stacking energy: -290.733 Base-Backbone interact. energy: -0.052 local terms energy: -268.777457 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -75.077 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -874.418466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.418466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.401841 (E_RNA) where: Base-Base interactions energy: -623.589 where: short stacking energy: -265.792 Base-Backbone interact. energy: 2.033 local terms energy: -253.845450 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -62.477 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: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -857.933798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.933798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.396297 (E_RNA) where: Base-Base interactions energy: -617.556 where: short stacking energy: -279.688 Base-Backbone interact. energy: -1.874 local terms energy: -238.966716 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -67.987 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -805.089841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.089841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.825953 (E_RNA) where: Base-Base interactions energy: -577.042 where: short stacking energy: -241.176 Base-Backbone interact. energy: -0.120 local terms energy: -228.663831 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -66.194 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: 1 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -759.894083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.894083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.182422 (E_RNA) where: Base-Base interactions energy: -560.132 where: short stacking energy: -232.911 Base-Backbone interact. energy: -0.596 local terms energy: -199.454268 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -794.525422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.525422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.872216 (E_RNA) where: Base-Base interactions energy: -560.334 where: short stacking energy: -249.085 Base-Backbone interact. energy: -0.445 local terms energy: -234.093022 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -70.340 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: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -679.725493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.725493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.961761 (E_RNA) where: Base-Base interactions energy: -467.092 where: short stacking energy: -199.131 Base-Backbone interact. energy: -0.174 local terms energy: -215.695515 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -61.618 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: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -950.686747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.686747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.841844 (E_RNA) where: Base-Base interactions energy: -665.982 where: short stacking energy: -298.988 Base-Backbone interact. energy: -1.673 local terms energy: -283.186691 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -79.804 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -923.996897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.996897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.333878 (E_RNA) where: Base-Base interactions energy: -662.802 where: short stacking energy: -279.723 Base-Backbone interact. energy: -0.742 local terms energy: -260.789965 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -68.104 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -854.759889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.759889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.908397 (E_RNA) where: Base-Base interactions energy: -609.471 where: short stacking energy: -270.117 Base-Backbone interact. energy: -0.593 local terms energy: -244.844323 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -67.180 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -849.982463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.982463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.649955 (E_RNA) where: Base-Base interactions energy: -605.771 where: short stacking energy: -250.980 Base-Backbone interact. energy: -1.029 local terms energy: -244.850128 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -64.323 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -808.012133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.012133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.627474 (E_RNA) where: Base-Base interactions energy: -575.383 where: short stacking energy: -259.153 Base-Backbone interact. energy: -0.338 local terms energy: -233.906884 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -70.919 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -752.115721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.115721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.732325 (E_RNA) where: Base-Base interactions energy: -550.039 where: short stacking energy: -239.361 Base-Backbone interact. energy: 3.191 local terms energy: -205.884871 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -61.525 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -800.375621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.375621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.248405 (E_RNA) where: Base-Base interactions energy: -560.945 where: short stacking energy: -257.224 Base-Backbone interact. energy: -0.697 local terms energy: -239.605718 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -70.705 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: 166 Temperature: 1.350000 Total energy: -646.205489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.205489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.864162 (E_RNA) where: Base-Base interactions energy: -466.792 where: short stacking energy: -202.705 Base-Backbone interact. energy: -1.293 local terms energy: -188.779399 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 10.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -930.134770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.134770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.264342 (E_RNA) where: Base-Base interactions energy: -660.918 where: short stacking energy: -292.458 Base-Backbone interact. energy: -0.811 local terms energy: -268.534432 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -79.929 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: 6 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -937.470197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.470197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.674838 (E_RNA) where: Base-Base interactions energy: -669.157 where: short stacking energy: -298.164 Base-Backbone interact. energy: -1.287 local terms energy: -267.230062 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -46.440 tors. eta vs tors. theta energy: -76.011 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -848.830062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.830062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.331434 (E_RNA) where: Base-Base interactions energy: -610.288 where: short stacking energy: -268.062 Base-Backbone interact. energy: -0.816 local terms energy: -238.226870 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -68.669 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: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -797.754801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.754801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.491656 (E_RNA) where: Base-Base interactions energy: -569.881 where: short stacking energy: -243.131 Base-Backbone interact. energy: 0.234 local terms energy: -228.844479 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -65.982 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: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -842.327261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.327261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.872574 (E_RNA) where: Base-Base interactions energy: -604.510 where: short stacking energy: -258.892 Base-Backbone interact. energy: -0.591 local terms energy: -237.771157 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -800.770583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.770583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.676690 (E_RNA) where: Base-Base interactions energy: -579.756 where: short stacking energy: -265.316 Base-Backbone interact. energy: -0.522 local terms energy: -221.398505 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -67.847 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -782.751580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.751580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.710241 (E_RNA) where: Base-Base interactions energy: -560.389 where: short stacking energy: -242.305 Base-Backbone interact. energy: -0.503 local terms energy: -222.818379 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -65.452 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: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -638.892385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.892385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.477743 (E_RNA) where: Base-Base interactions energy: -443.907 where: short stacking energy: -198.828 Base-Backbone interact. energy: -0.719 local terms energy: -198.851831 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 4.585 (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: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -932.483461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.483461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.555745 (E_RNA) where: Base-Base interactions energy: -656.231 where: short stacking energy: -293.062 Base-Backbone interact. energy: -2.190 local terms energy: -274.134602 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -84.069 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -919.594563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.594563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.930880 (E_RNA) where: Base-Base interactions energy: -650.426 where: short stacking energy: -288.965 Base-Backbone interact. energy: -1.188 local terms energy: -268.316508 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -75.961 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: 4 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -854.456014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.456014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.757264 (E_RNA) where: Base-Base interactions energy: -609.190 where: short stacking energy: -268.665 Base-Backbone interact. energy: -0.262 local terms energy: -245.305879 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -66.654 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: 5 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -835.437877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.437877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.190960 (E_RNA) where: Base-Base interactions energy: -601.191 where: short stacking energy: -255.804 Base-Backbone interact. energy: 0.879 local terms energy: -235.878503 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -69.877 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -842.331271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.331271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.070108 (E_RNA) where: Base-Base interactions energy: -587.739 where: short stacking energy: -275.580 Base-Backbone interact. energy: -0.493 local terms energy: -254.838078 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -72.274 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -825.698155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.698155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.956194 (E_RNA) where: Base-Base interactions energy: -606.511 where: short stacking energy: -279.863 Base-Backbone interact. energy: 1.552 local terms energy: -220.996567 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -65.397 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: 1 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -755.238222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.238222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.384044 (E_RNA) where: Base-Base interactions energy: -545.314 where: short stacking energy: -232.870 Base-Backbone interact. energy: 0.076 local terms energy: -211.146195 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -62.868 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -671.675985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.675985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.403678 (E_RNA) where: Base-Base interactions energy: -477.523 where: short stacking energy: -203.448 Base-Backbone interact. energy: -0.545 local terms energy: -197.335820 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 3.728 (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: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -956.723648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.723648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.966648 (E_RNA) where: Base-Base interactions energy: -663.239 where: short stacking energy: -303.522 Base-Backbone interact. energy: -1.892 local terms energy: -291.835791 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -54.462 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -45.570 tors. eta vs tors. theta energy: -82.501 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -920.162051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.162051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.247775 (E_RNA) where: Base-Base interactions energy: -647.094 where: short stacking energy: -284.107 Base-Backbone interact. energy: -2.917 local terms energy: -270.237000 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -61.703 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -78.900 Dist. restrs. and SS energy: 0.086 (S_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: 169 Temperature: 1.028571 Total energy: -857.602928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.602928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.919019 (E_RNA) where: Base-Base interactions energy: -611.387 where: short stacking energy: -270.557 Base-Backbone interact. energy: -0.901 local terms energy: -245.630892 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -69.644 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -862.852307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.852307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.336338 (E_RNA) where: Base-Base interactions energy: -613.402 where: short stacking energy: -281.561 Base-Backbone interact. energy: -0.379 local terms energy: -249.555159 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -48.783 tors. eta vs tors. theta energy: -77.231 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: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -824.005207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.005207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.852928 (E_RNA) where: Base-Base interactions energy: -591.786 where: short stacking energy: -259.426 Base-Backbone interact. energy: -0.604 local terms energy: -232.463142 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -68.800 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: 8 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -822.975503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.975503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.290801 (E_RNA) where: Base-Base interactions energy: -609.120 where: short stacking energy: -278.016 Base-Backbone interact. energy: 2.275 local terms energy: -216.445831 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -63.936 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: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -777.246035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.246035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.844698 (E_RNA) where: Base-Base interactions energy: -537.763 where: short stacking energy: -239.921 Base-Backbone interact. energy: -0.808 local terms energy: -240.274044 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -59.405 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -676.842268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.842268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.621430 (E_RNA) where: Base-Base interactions energy: -471.081 where: short stacking energy: -178.887 Base-Backbone interact. energy: 4.639 local terms energy: -215.179138 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -950.831652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.831652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.205694 (E_RNA) where: Base-Base interactions energy: -675.580 where: short stacking energy: -300.962 Base-Backbone interact. energy: -1.916 local terms energy: -273.708971 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -59.304 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -83.422 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -936.652941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.652941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.057684 (E_RNA) where: Base-Base interactions energy: -655.394 where: short stacking energy: -284.087 Base-Backbone interact. energy: -2.292 local terms energy: -279.371868 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -62.966 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -81.383 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -865.781894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.781894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.573663 (E_RNA) where: Base-Base interactions energy: -608.157 where: short stacking energy: -275.186 Base-Backbone interact. energy: -1.423 local terms energy: -256.994386 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -71.503 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: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -851.312238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.312238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.787281 (E_RNA) where: Base-Base interactions energy: -616.591 where: short stacking energy: -268.597 Base-Backbone interact. energy: -0.203 local terms energy: -234.993909 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -72.748 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -847.649493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.649493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.272244 (E_RNA) where: Base-Base interactions energy: -606.179 where: short stacking energy: -256.728 Base-Backbone interact. energy: -0.961 local terms energy: -241.132466 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -66.294 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: 8 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -814.235840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.235840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.915082 (E_RNA) where: Base-Base interactions energy: -571.604 where: short stacking energy: -262.715 Base-Backbone interact. energy: -2.313 local terms energy: -240.997751 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -62.822 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: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -750.849096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.849096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.768393 (E_RNA) where: Base-Base interactions energy: -520.040 where: short stacking energy: -238.123 Base-Backbone interact. energy: -0.542 local terms energy: -231.186647 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -61.665 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -655.244370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.244370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.902234 (E_RNA) where: Base-Base interactions energy: -479.005 where: short stacking energy: -200.920 Base-Backbone interact. energy: 5.527 local terms energy: -187.424136 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 5.658 (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: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -960.772042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.772042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.895085 (E_RNA) where: Base-Base interactions energy: -676.730 where: short stacking energy: -308.162 Base-Backbone interact. energy: -1.179 local terms energy: -282.985754 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -83.620 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -930.369987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.369987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.601466 (E_RNA) where: Base-Base interactions energy: -663.878 where: short stacking energy: -289.004 Base-Backbone interact. energy: -0.401 local terms energy: -266.322435 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -82.277 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -875.849504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.849504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.078961 (E_RNA) where: Base-Base interactions energy: -608.436 where: short stacking energy: -272.831 Base-Backbone interact. energy: -4.070 local terms energy: -263.572676 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -70.760 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -847.446086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.446086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.719115 (E_RNA) where: Base-Base interactions energy: -594.390 where: short stacking energy: -263.560 Base-Backbone interact. energy: -0.048 local terms energy: -253.281361 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -68.378 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -828.215308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.215308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.117538 (E_RNA) where: Base-Base interactions energy: -592.590 where: short stacking energy: -264.842 Base-Backbone interact. energy: 4.444 local terms energy: -240.971042 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -67.309 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: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -840.752484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.752484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.020575 (E_RNA) where: Base-Base interactions energy: -606.423 where: short stacking energy: -267.893 Base-Backbone interact. energy: -0.554 local terms energy: -234.043783 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -766.565534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.565534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.792583 (E_RNA) where: Base-Base interactions energy: -556.429 where: short stacking energy: -228.747 Base-Backbone interact. energy: -0.591 local terms energy: -212.772230 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -58.422 Dist. restrs. and SS energy: 3.227 (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: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -677.189264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.189264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.488068 (E_RNA) where: Base-Base interactions energy: -491.731 where: short stacking energy: -209.779 Base-Backbone interact. energy: -0.559 local terms energy: -190.198214 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -59.499 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -965.087651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.087651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.154841 (E_RNA) where: Base-Base interactions energy: -678.431 where: short stacking energy: -306.964 Base-Backbone interact. energy: -2.466 local terms energy: -284.257736 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -85.329 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -928.575515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.575515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.998354 (E_RNA) where: Base-Base interactions energy: -653.798 where: short stacking energy: -291.587 Base-Backbone interact. energy: -1.165 local terms energy: -274.035668 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -62.560 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -82.616 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -866.920545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.920545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.053287 (E_RNA) where: Base-Base interactions energy: -614.643 where: short stacking energy: -260.446 Base-Backbone interact. energy: -1.114 local terms energy: -252.296514 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -70.070 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: 7 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -845.425919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.425919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.034907 (E_RNA) where: Base-Base interactions energy: -593.467 where: short stacking energy: -272.728 Base-Backbone interact. energy: 0.276 local terms energy: -252.843994 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -72.615 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -853.404644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.404644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.972464 (E_RNA) where: Base-Base interactions energy: -612.241 where: short stacking energy: -281.162 Base-Backbone interact. energy: -0.816 local terms energy: -240.916016 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -73.310 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -799.750796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.750796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.363175 (E_RNA) where: Base-Base interactions energy: -577.767 where: short stacking energy: -255.096 Base-Backbone interact. energy: -0.633 local terms energy: -221.963447 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -59.753 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: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -774.576299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.576299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.201004 (E_RNA) where: Base-Base interactions energy: -532.883 where: short stacking energy: -219.093 Base-Backbone interact. energy: -1.271 local terms energy: -241.046899 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -65.138 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: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -680.201835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.201835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.590926 (E_RNA) where: Base-Base interactions energy: -485.965 where: short stacking energy: -210.895 Base-Backbone interact. energy: 0.597 local terms energy: -197.223296 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -956.246978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.246978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.420051 (E_RNA) where: Base-Base interactions energy: -668.234 where: short stacking energy: -303.009 Base-Backbone interact. energy: -1.497 local terms energy: -286.689057 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -82.215 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -908.880295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.880295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.516874 (E_RNA) where: Base-Base interactions energy: -645.742 where: short stacking energy: -270.811 Base-Backbone interact. energy: -1.647 local terms energy: -262.127555 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -74.682 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: 173 Temperature: 1.028571 Total energy: -854.603466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.603466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.629859 (E_RNA) where: Base-Base interactions energy: -623.946 where: short stacking energy: -262.181 Base-Backbone interact. energy: 1.184 local terms energy: -232.867508 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -60.446 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: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -847.964015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.964015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.279787 (E_RNA) where: Base-Base interactions energy: -603.400 where: short stacking energy: -268.326 Base-Backbone interact. energy: -0.533 local terms energy: -244.347601 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -69.424 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -824.477312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.477312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.956686 (E_RNA) where: Base-Base interactions energy: -588.791 where: short stacking energy: -265.779 Base-Backbone interact. energy: -2.618 local terms energy: -233.548399 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -69.350 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -803.968346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.968346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.590594 (E_RNA) where: Base-Base interactions energy: -566.333 where: short stacking energy: -236.136 Base-Backbone interact. energy: -2.890 local terms energy: -235.367390 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -61.013 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: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -790.423550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.423550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.342555 (E_RNA) where: Base-Base interactions energy: -545.847 where: short stacking energy: -226.408 Base-Backbone interact. energy: -0.676 local terms energy: -245.819529 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -62.062 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -702.768743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.768743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.330941 (E_RNA) where: Base-Base interactions energy: -496.114 where: short stacking energy: -213.996 Base-Backbone interact. energy: -0.632 local terms energy: -208.585223 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -945.619369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.619369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.147575 (E_RNA) where: Base-Base interactions energy: -661.949 where: short stacking energy: -302.507 Base-Backbone interact. energy: -2.362 local terms energy: -281.835742 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -83.195 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -937.853883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.853883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.142879 (E_RNA) where: Base-Base interactions energy: -672.425 where: short stacking energy: -291.002 Base-Backbone interact. energy: -0.618 local terms energy: -265.100067 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -75.457 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -834.879483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.879483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.686647 (E_RNA) where: Base-Base interactions energy: -596.274 where: short stacking energy: -258.034 Base-Backbone interact. energy: 1.077 local terms energy: -240.489277 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -63.255 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -841.429357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.429357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.589057 (E_RNA) where: Base-Base interactions energy: -602.203 where: short stacking energy: -273.390 Base-Backbone interact. energy: -0.345 local terms energy: -239.040920 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -69.803 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -866.030248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.030248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.596080 (E_RNA) where: Base-Base interactions energy: -618.000 where: short stacking energy: -280.279 Base-Backbone interact. energy: -0.901 local terms energy: -247.694960 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -74.649 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -769.794338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.794338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.211508 (E_RNA) where: Base-Base interactions energy: -562.241 where: short stacking energy: -229.701 Base-Backbone interact. energy: -3.141 local terms energy: -204.829499 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -778.732810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.732810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.228629 (E_RNA) where: Base-Base interactions energy: -568.914 where: short stacking energy: -240.290 Base-Backbone interact. energy: -0.456 local terms energy: -209.859075 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -65.707 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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -676.299517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.299517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.095746 (E_RNA) where: Base-Base interactions energy: -475.107 where: short stacking energy: -206.531 Base-Backbone interact. energy: -0.735 local terms energy: -205.254379 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -945.498644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.498644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.587633 (E_RNA) where: Base-Base interactions energy: -653.559 where: short stacking energy: -287.306 Base-Backbone interact. energy: -0.670 local terms energy: -291.358892 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -82.242 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -929.856539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.856539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.116153 (E_RNA) where: Base-Base interactions energy: -661.667 where: short stacking energy: -288.548 Base-Backbone interact. energy: -2.122 local terms energy: -266.327065 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -76.584 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: 4 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -837.560952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.560952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.122789 (E_RNA) where: Base-Base interactions energy: -600.045 where: short stacking energy: -261.933 Base-Backbone interact. energy: -0.277 local terms energy: -237.801067 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -61.359 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -872.723858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.723858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.439091 (E_RNA) where: Base-Base interactions energy: -606.727 where: short stacking energy: -280.317 Base-Backbone interact. energy: -0.621 local terms energy: -266.090859 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -81.397 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -828.548061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.548061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.853840 (E_RNA) where: Base-Base interactions energy: -593.596 where: short stacking energy: -261.636 Base-Backbone interact. energy: -0.928 local terms energy: -234.328936 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -69.176 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: 1 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -795.804828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.804828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.126822 (E_RNA) where: Base-Base interactions energy: -552.763 where: short stacking energy: -246.069 Base-Backbone interact. energy: 2.324 local terms energy: -245.687228 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -744.400333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.400333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.148488 (E_RNA) where: Base-Base interactions energy: -543.671 where: short stacking energy: -239.594 Base-Backbone interact. energy: -1.821 local terms energy: -199.656884 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -61.521 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -693.203462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.203462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.958699 (E_RNA) where: Base-Base interactions energy: -520.451 where: short stacking energy: -227.575 Base-Backbone interact. energy: -0.668 local terms energy: -176.839544 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 4.755 (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: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -942.064758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.064758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.546704 (E_RNA) where: Base-Base interactions energy: -649.295 where: short stacking energy: -285.216 Base-Backbone interact. energy: -2.131 local terms energy: -291.121314 where: bonds (distance) C4'-P energy: -55.588 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -85.343 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -940.413370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.413370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.779194 (E_RNA) where: Base-Base interactions energy: -667.417 where: short stacking energy: -294.500 Base-Backbone interact. energy: -1.427 local terms energy: -271.934929 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -79.087 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -849.160282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.160282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.886475 (E_RNA) where: Base-Base interactions energy: -603.576 where: short stacking energy: -276.401 Base-Backbone interact. energy: -0.751 local terms energy: -245.559847 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -67.002 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -880.437904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.437904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.888293 (E_RNA) where: Base-Base interactions energy: -620.901 where: short stacking energy: -269.193 Base-Backbone interact. energy: -1.658 local terms energy: -258.329274 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -74.950 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: 8 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -844.966583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.966583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.785771 (E_RNA) where: Base-Base interactions energy: -607.952 where: short stacking energy: -279.706 Base-Backbone interact. energy: 4.033 local terms energy: -241.866388 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -69.720 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: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -796.934176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.934176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.190759 (E_RNA) where: Base-Base interactions energy: -554.697 where: short stacking energy: -241.765 Base-Backbone interact. energy: -1.716 local terms energy: -241.777717 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -69.804 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: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -762.716320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.716320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.891912 (E_RNA) where: Base-Base interactions energy: -546.005 where: short stacking energy: -234.792 Base-Backbone interact. energy: -2.473 local terms energy: -214.414514 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -59.038 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: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -672.620575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.620575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.080204 (E_RNA) where: Base-Base interactions energy: -481.885 where: short stacking energy: -203.582 Base-Backbone interact. energy: 2.324 local terms energy: -195.519093 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -48.742 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: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -955.010574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.010574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.154665 (E_RNA) where: Base-Base interactions energy: -656.334 where: short stacking energy: -291.994 Base-Backbone interact. energy: -2.629 local terms energy: -296.191177 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -81.293 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -947.145155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.145155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.824808 (E_RNA) where: Base-Base interactions energy: -681.895 where: short stacking energy: -300.573 Base-Backbone interact. energy: -2.046 local terms energy: -263.884122 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -80.354 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: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -889.332987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.332987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.851559 (E_RNA) where: Base-Base interactions energy: -616.861 where: short stacking energy: -263.969 Base-Backbone interact. energy: -2.395 local terms energy: -270.595111 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -74.302 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: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -877.902740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.902740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.289476 (E_RNA) where: Base-Base interactions energy: -625.213 where: short stacking energy: -266.698 Base-Backbone interact. energy: -1.222 local terms energy: -251.854009 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -69.385 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: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -831.254211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.254211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.154499 (E_RNA) where: Base-Base interactions energy: -577.456 where: short stacking energy: -261.970 Base-Backbone interact. energy: -0.576 local terms energy: -254.122461 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -73.545 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -799.024107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.024107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.368811 (E_RNA) where: Base-Base interactions energy: -573.559 where: short stacking energy: -262.648 Base-Backbone interact. energy: -1.436 local terms energy: -225.373547 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -68.835 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: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -778.873358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.873358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.249033 (E_RNA) where: Base-Base interactions energy: -557.851 where: short stacking energy: -249.113 Base-Backbone interact. energy: -1.453 local terms energy: -219.944898 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -60.872 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -714.464825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.464825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.950396 (E_RNA) where: Base-Base interactions energy: -509.437 where: short stacking energy: -240.225 Base-Backbone interact. energy: 1.893 local terms energy: -209.406188 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -943.009454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.009454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.117858 (E_RNA) where: Base-Base interactions energy: -665.182 where: short stacking energy: -296.003 Base-Backbone interact. energy: -0.196 local terms energy: -277.739113 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -57.893 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -79.657 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -952.259271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.259271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.479737 (E_RNA) where: Base-Base interactions energy: -678.590 where: short stacking energy: -295.391 Base-Backbone interact. energy: -1.781 local terms energy: -272.108743 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -75.099 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -897.574244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.574244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.135177 (E_RNA) where: Base-Base interactions energy: -632.817 where: short stacking energy: -288.571 Base-Backbone interact. energy: -2.450 local terms energy: -262.868354 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -79.373 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -842.055351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.055351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.445900 (E_RNA) where: Base-Base interactions energy: -588.347 where: short stacking energy: -257.594 Base-Backbone interact. energy: -1.077 local terms energy: -253.021196 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -69.700 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: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -833.650920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.650920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.888534 (E_RNA) where: Base-Base interactions energy: -594.853 where: short stacking energy: -267.190 Base-Backbone interact. energy: -0.673 local terms energy: -238.361870 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -71.190 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: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -796.521135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.521135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.925223 (E_RNA) where: Base-Base interactions energy: -579.373 where: short stacking energy: -239.721 Base-Backbone interact. energy: -0.640 local terms energy: -216.912094 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -69.588 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -671.378473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.378473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.484233 (E_RNA) where: Base-Base interactions energy: -487.586 where: short stacking energy: -202.443 Base-Backbone interact. energy: 1.026 local terms energy: -185.924330 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -701.040663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.040663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.414655 (E_RNA) where: Base-Base interactions energy: -498.591 where: short stacking energy: -226.755 Base-Backbone interact. energy: 0.069 local terms energy: -203.892812 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -53.669 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: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -935.235529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.235529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.447617 (E_RNA) where: Base-Base interactions energy: -651.656 where: short stacking energy: -296.052 Base-Backbone interact. energy: -1.472 local terms energy: -282.319443 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -81.408 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -932.979864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.979864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.544125 (E_RNA) where: Base-Base interactions energy: -662.419 where: short stacking energy: -275.353 Base-Backbone interact. energy: -2.024 local terms energy: -269.100843 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -76.274 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: 4 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -880.428673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.428673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.144261 (E_RNA) where: Base-Base interactions energy: -606.774 where: short stacking energy: -273.259 Base-Backbone interact. energy: -2.820 local terms energy: -271.550525 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -60.195 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -67.796 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: 7 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -874.012842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.012842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.895151 (E_RNA) where: Base-Base interactions energy: -623.514 where: short stacking energy: -265.751 Base-Backbone interact. energy: -0.754 local terms energy: -250.627372 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -76.300 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -824.020439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.020439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.528609 (E_RNA) where: Base-Base interactions energy: -581.797 where: short stacking energy: -266.162 Base-Backbone interact. energy: -1.297 local terms energy: -241.434213 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -68.203 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: 1 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -795.270591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.270591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.874664 (E_RNA) where: Base-Base interactions energy: -573.590 where: short stacking energy: -245.662 Base-Backbone interact. energy: -1.665 local terms energy: -220.619900 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -58.649 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -706.608865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.608865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.106437 (E_RNA) where: Base-Base interactions energy: -514.881 where: short stacking energy: -232.531 Base-Backbone interact. energy: -0.307 local terms energy: -193.918770 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -57.306 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: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -730.493279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.493279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.921518 (E_RNA) where: Base-Base interactions energy: -518.830 where: short stacking energy: -236.006 Base-Backbone interact. energy: 3.078 local terms energy: -215.169647 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -56.004 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: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -932.755030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.755030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.140866 (E_RNA) where: Base-Base interactions energy: -663.789 where: short stacking energy: -294.157 Base-Backbone interact. energy: -2.667 local terms energy: -266.684781 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -78.405 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: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -940.560831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.560831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.013312 (E_RNA) where: Base-Base interactions energy: -675.025 where: short stacking energy: -307.982 Base-Backbone interact. energy: -2.998 local terms energy: -262.989963 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -81.028 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -884.168133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.168133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.494791 (E_RNA) where: Base-Base interactions energy: -632.937 where: short stacking energy: -266.987 Base-Backbone interact. energy: -0.239 local terms energy: -251.318825 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -70.923 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: 7 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -868.539240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.539240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.767036 (E_RNA) where: Base-Base interactions energy: -625.475 where: short stacking energy: -280.050 Base-Backbone interact. energy: -2.830 local terms energy: -240.462502 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -72.063 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: 8 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -802.927205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.927205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.295815 (E_RNA) where: Base-Base interactions energy: -559.895 where: short stacking energy: -242.285 Base-Backbone interact. energy: -1.912 local terms energy: -241.489110 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -66.846 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: 180 Temperature: 1.221429 Total energy: -798.148096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.148096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.167390 (E_RNA) where: Base-Base interactions energy: -568.919 where: short stacking energy: -253.021 Base-Backbone interact. energy: -2.078 local terms energy: -228.169783 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -69.959 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: 180 Temperature: 1.285714 Total energy: -756.928908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.928908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.457762 (E_RNA) where: Base-Base interactions energy: -537.555 where: short stacking energy: -237.120 Base-Backbone interact. energy: -1.837 local terms energy: -218.065747 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -68.724 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -700.706877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.706877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.127503 (E_RNA) where: Base-Base interactions energy: -488.442 where: short stacking energy: -203.033 Base-Backbone interact. energy: -0.530 local terms energy: -214.155988 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -53.474 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -923.357537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.357537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.682418 (E_RNA) where: Base-Base interactions energy: -656.202 where: short stacking energy: -271.159 Base-Backbone interact. energy: -0.861 local terms energy: -266.618981 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -80.503 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -914.617786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.617786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.069207 (E_RNA) where: Base-Base interactions energy: -644.093 where: short stacking energy: -274.232 Base-Backbone interact. energy: -2.425 local terms energy: -268.551220 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -76.382 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: 4 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -878.783071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.783071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.099597 (E_RNA) where: Base-Base interactions energy: -631.954 where: short stacking energy: -278.950 Base-Backbone interact. energy: -0.348 local terms energy: -246.797877 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -70.655 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -877.283361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.283361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.480271 (E_RNA) where: Base-Base interactions energy: -612.199 where: short stacking energy: -276.989 Base-Backbone interact. energy: -0.110 local terms energy: -265.171378 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -53.265 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -74.395 Dist. restrs. and SS energy: 0.197 (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: 8 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -798.053147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.053147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.478751 (E_RNA) where: Base-Base interactions energy: -577.843 where: short stacking energy: -262.440 Base-Backbone interact. energy: -3.537 local terms energy: -217.099031 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -66.296 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: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -803.658277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.658277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.345228 (E_RNA) where: Base-Base interactions energy: -558.220 where: short stacking energy: -227.937 Base-Backbone interact. energy: -1.125 local terms energy: -245.000117 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -60.384 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: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -758.724266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.724266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.284376 (E_RNA) where: Base-Base interactions energy: -530.643 where: short stacking energy: -226.082 Base-Backbone interact. energy: 0.745 local terms energy: -229.386470 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -62.349 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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -692.252820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.252820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.221061 (E_RNA) where: Base-Base interactions energy: -482.266 where: short stacking energy: -207.490 Base-Backbone interact. energy: -1.769 local terms energy: -211.186141 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -53.275 Dist. restrs. and SS energy: 2.968 (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: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -918.753339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.753339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.974225 (E_RNA) where: Base-Base interactions energy: -650.809 where: short stacking energy: -277.821 Base-Backbone interact. energy: -2.267 local terms energy: -265.897514 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -47.957 tors. eta vs tors. theta energy: -78.644 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -929.804074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.804074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.946567 (E_RNA) where: Base-Base interactions energy: -665.551 where: short stacking energy: -291.167 Base-Backbone interact. energy: -1.309 local terms energy: -263.086839 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -46.489 tors. eta vs tors. theta energy: -76.079 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: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -881.230881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.230881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.411978 (E_RNA) where: Base-Base interactions energy: -622.332 where: short stacking energy: -283.276 Base-Backbone interact. energy: -0.575 local terms energy: -258.505009 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -74.528 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: 4 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -874.065131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.065131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.499866 (E_RNA) where: Base-Base interactions energy: -623.926 where: short stacking energy: -260.462 Base-Backbone interact. energy: 0.859 local terms energy: -251.432825 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -71.391 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -803.847667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.847667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.151574 (E_RNA) where: Base-Base interactions energy: -555.862 where: short stacking energy: -249.901 Base-Backbone interact. energy: -1.023 local terms energy: -247.266076 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -65.687 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -806.182729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.182729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.020632 (E_RNA) where: Base-Base interactions energy: -542.608 where: short stacking energy: -266.046 Base-Backbone interact. energy: -0.913 local terms energy: -263.499202 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -72.286 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: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -727.684882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.684882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.669997 (E_RNA) where: Base-Base interactions energy: -492.357 where: short stacking energy: -209.630 Base-Backbone interact. energy: -0.966 local terms energy: -235.347050 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -708.877538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.877538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.844554 (E_RNA) where: Base-Base interactions energy: -513.452 where: short stacking energy: -228.108 Base-Backbone interact. energy: 1.574 local terms energy: -201.966156 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -61.538 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -941.524553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.524553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.870645 (E_RNA) where: Base-Base interactions energy: -666.950 where: short stacking energy: -304.076 Base-Backbone interact. energy: -1.436 local terms energy: -273.484698 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -80.637 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -931.049982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.049982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.115058 (E_RNA) where: Base-Base interactions energy: -654.772 where: short stacking energy: -293.507 Base-Backbone interact. energy: 0.121 local terms energy: -276.464017 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -78.709 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -899.255565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.255565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.748613 (E_RNA) where: Base-Base interactions energy: -633.891 where: short stacking energy: -291.019 Base-Backbone interact. energy: -0.509 local terms energy: -265.348189 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -76.486 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -842.304026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.304026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.659620 (E_RNA) where: Base-Base interactions energy: -610.363 where: short stacking energy: -258.747 Base-Backbone interact. energy: -0.536 local terms energy: -231.760756 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -61.923 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -822.709891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.709891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.033706 (E_RNA) where: Base-Base interactions energy: -584.236 where: short stacking energy: -256.177 Base-Backbone interact. energy: -0.824 local terms energy: -237.973874 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -67.299 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -790.914958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.914958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.307169 (E_RNA) where: Base-Base interactions energy: -567.498 where: short stacking energy: -250.175 Base-Backbone interact. energy: -1.894 local terms energy: -221.915182 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -67.240 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -710.994051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.994051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.874089 (E_RNA) where: Base-Base interactions energy: -502.615 where: short stacking energy: -214.039 Base-Backbone interact. energy: -1.121 local terms energy: -208.137718 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -57.991 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -679.651136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.651136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.768778 (E_RNA) where: Base-Base interactions energy: -478.382 where: short stacking energy: -206.660 Base-Backbone interact. energy: 0.178 local terms energy: -202.564312 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.785 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: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -947.554458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.554458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.755139 (E_RNA) where: Base-Base interactions energy: -676.901 where: short stacking energy: -293.354 Base-Backbone interact. energy: 1.542 local terms energy: -272.395465 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -75.628 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -887.225497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.225497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.539749 (E_RNA) where: Base-Base interactions energy: -621.019 where: short stacking energy: -272.770 Base-Backbone interact. energy: -0.360 local terms energy: -266.160970 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -42.912 tors. eta vs tors. theta energy: -67.927 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -869.818122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.818122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.209894 (E_RNA) where: Base-Base interactions energy: -617.937 where: short stacking energy: -275.963 Base-Backbone interact. energy: -0.118 local terms energy: -252.154206 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -75.301 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: 8 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -879.606652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.606652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.905178 (E_RNA) where: Base-Base interactions energy: -609.407 where: short stacking energy: -266.021 Base-Backbone interact. energy: -0.193 local terms energy: -270.305556 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -75.166 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -806.363790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.363790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.686160 (E_RNA) where: Base-Base interactions energy: -575.695 where: short stacking energy: -260.527 Base-Backbone interact. energy: -0.410 local terms energy: -230.580661 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -66.266 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -797.936694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.936694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.439196 (E_RNA) where: Base-Base interactions energy: -567.462 where: short stacking energy: -248.953 Base-Backbone interact. energy: -0.875 local terms energy: -230.102046 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -63.555 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: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -720.259694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.259694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.839317 (E_RNA) where: Base-Base interactions energy: -517.963 where: short stacking energy: -207.160 Base-Backbone interact. energy: -0.645 local terms energy: -203.230912 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -59.454 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: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -721.772619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.772619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.715105 (E_RNA) where: Base-Base interactions energy: -507.914 where: short stacking energy: -229.991 Base-Backbone interact. energy: -0.374 local terms energy: -218.426514 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: 4.942 (S_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: 185 Temperature: 0.900000 Total energy: -946.641596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.641596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.025168 (E_RNA) where: Base-Base interactions energy: -663.828 where: short stacking energy: -292.215 Base-Backbone interact. energy: -2.421 local terms energy: -280.776450 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -76.112 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: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -897.926213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.926213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.066296 (E_RNA) where: Base-Base interactions energy: -635.800 where: short stacking energy: -267.422 Base-Backbone interact. energy: -2.140 local terms energy: -260.126219 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -56.411 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -73.924 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -857.303403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.303403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.682154 (E_RNA) where: Base-Base interactions energy: -601.341 where: short stacking energy: -273.216 Base-Backbone interact. energy: -2.787 local terms energy: -253.554401 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -75.074 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: 8 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -846.206984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.206984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.714761 (E_RNA) where: Base-Base interactions energy: -603.512 where: short stacking energy: -248.228 Base-Backbone interact. energy: -1.309 local terms energy: -241.893731 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -67.257 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: 4 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -807.558020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.558020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.217808 (E_RNA) where: Base-Base interactions energy: -565.543 where: short stacking energy: -242.539 Base-Backbone interact. energy: -0.295 local terms energy: -242.379310 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -63.545 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: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -808.708813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.708813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.267329 (E_RNA) where: Base-Base interactions energy: -573.566 where: short stacking energy: -250.669 Base-Backbone interact. energy: -0.834 local terms energy: -234.867842 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -65.687 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: 5 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -737.915595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.915595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.813382 (E_RNA) where: Base-Base interactions energy: -529.118 where: short stacking energy: -223.475 Base-Backbone interact. energy: -2.181 local terms energy: -207.514765 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -60.991 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -681.691874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.691874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.107220 (E_RNA) where: Base-Base interactions energy: -487.075 where: short stacking energy: -228.923 Base-Backbone interact. energy: -0.563 local terms energy: -196.469856 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -57.361 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -971.348329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.348329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.083102 (E_RNA) where: Base-Base interactions energy: -689.134 where: short stacking energy: -315.369 Base-Backbone interact. energy: -1.892 local terms energy: -281.057681 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -81.539 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: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -920.245548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.245548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.385469 (E_RNA) where: Base-Base interactions energy: -649.780 where: short stacking energy: -287.262 Base-Backbone interact. energy: -0.742 local terms energy: -269.863537 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -76.722 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -879.532778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.532778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.828082 (E_RNA) where: Base-Base interactions energy: -619.927 where: short stacking energy: -281.901 Base-Backbone interact. energy: -2.580 local terms energy: -257.320408 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -77.522 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: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -844.983424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.983424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.648079 (E_RNA) where: Base-Base interactions energy: -598.394 where: short stacking energy: -254.683 Base-Backbone interact. energy: -0.458 local terms energy: -246.796303 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -71.468 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: 4 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -832.570647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.570647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.919705 (E_RNA) where: Base-Base interactions energy: -590.181 where: short stacking energy: -259.446 Base-Backbone interact. energy: -2.091 local terms energy: -240.648437 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -810.343012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.343012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.365718 (E_RNA) where: Base-Base interactions energy: -588.186 where: short stacking energy: -255.639 Base-Backbone interact. energy: 0.782 local terms energy: -223.961450 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -62.724 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: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -750.977137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.977137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.329312 (E_RNA) where: Base-Base interactions energy: -503.298 where: short stacking energy: -198.242 Base-Backbone interact. energy: 1.584 local terms energy: -251.615015 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -61.443 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -703.816547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.816547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.834865 (E_RNA) where: Base-Base interactions energy: -506.284 where: short stacking energy: -220.925 Base-Backbone interact. energy: -0.973 local terms energy: -197.577559 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -56.920 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: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -963.339643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.339643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.601704 (E_RNA) where: Base-Base interactions energy: -690.594 where: short stacking energy: -297.893 Base-Backbone interact. energy: -2.804 local terms energy: -270.204169 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -77.288 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -919.019649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.019649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.409260 (E_RNA) where: Base-Base interactions energy: -637.240 where: short stacking energy: -278.337 Base-Backbone interact. energy: -1.530 local terms energy: -280.638865 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -78.338 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -893.071688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.071688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.486045 (E_RNA) where: Base-Base interactions energy: -613.192 where: short stacking energy: -278.730 Base-Backbone interact. energy: -1.366 local terms energy: -278.928242 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -74.651 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -838.285843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.285843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.489160 (E_RNA) where: Base-Base interactions energy: -596.071 where: short stacking energy: -249.923 Base-Backbone interact. energy: -0.520 local terms energy: -242.898324 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -67.855 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -829.086044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.086044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.530335 (E_RNA) where: Base-Base interactions energy: -579.891 where: short stacking energy: -253.905 Base-Backbone interact. energy: -0.713 local terms energy: -248.926499 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -67.216 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: 187 Temperature: 1.221429 Total energy: -769.302841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.302841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.947762 (E_RNA) where: Base-Base interactions energy: -538.390 where: short stacking energy: -234.913 Base-Backbone interact. energy: -0.294 local terms energy: -236.263504 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -64.918 Dist. restrs. and SS energy: 5.645 (S_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: 187 Temperature: 1.285714 Total energy: -784.791173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.791173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.540000 (E_RNA) where: Base-Base interactions energy: -552.945 where: short stacking energy: -242.321 Base-Backbone interact. energy: 0.888 local terms energy: -235.482946 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -67.503 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -712.255562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.255562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.809792 (E_RNA) where: Base-Base interactions energy: -499.312 where: short stacking energy: -221.139 Base-Backbone interact. energy: -2.085 local terms energy: -211.412373 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -54.781 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -954.082311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.082311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.330573 (E_RNA) where: Base-Base interactions energy: -680.509 where: short stacking energy: -293.186 Base-Backbone interact. energy: -2.249 local terms energy: -271.572384 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -81.044 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: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -932.406343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.406343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.806971 (E_RNA) where: Base-Base interactions energy: -651.117 where: short stacking energy: -289.595 Base-Backbone interact. energy: -1.384 local terms energy: -280.306473 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -57.108 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -76.747 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -863.000675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.000675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.381520 (E_RNA) where: Base-Base interactions energy: -616.280 where: short stacking energy: -275.299 Base-Backbone interact. energy: -0.474 local terms energy: -246.626640 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -70.529 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -835.887475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.887475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.241719 (E_RNA) where: Base-Base interactions energy: -608.462 where: short stacking energy: -253.098 Base-Backbone interact. energy: -1.382 local terms energy: -226.397719 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -63.180 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: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -841.163538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.163538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.631752 (E_RNA) where: Base-Base interactions energy: -600.945 where: short stacking energy: -262.273 Base-Backbone interact. energy: 1.195 local terms energy: -241.882102 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -68.650 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -799.108947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.108947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.942170 (E_RNA) where: Base-Base interactions energy: -556.530 where: short stacking energy: -248.271 Base-Backbone interact. energy: -0.759 local terms energy: -244.653299 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -67.208 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -787.750479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.750479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.630611 (E_RNA) where: Base-Base interactions energy: -555.474 where: short stacking energy: -231.405 Base-Backbone interact. energy: 0.476 local terms energy: -233.632407 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -65.749 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -717.271848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.271848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.924745 (E_RNA) where: Base-Base interactions energy: -522.207 where: short stacking energy: -220.595 Base-Backbone interact. energy: -0.997 local terms energy: -194.721013 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -53.769 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: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -951.348993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.348993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.637021 (E_RNA) where: Base-Base interactions energy: -679.273 where: short stacking energy: -295.386 Base-Backbone interact. energy: -3.212 local terms energy: -269.152382 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -79.117 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -951.227832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.227832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.293860 (E_RNA) where: Base-Base interactions energy: -676.652 where: short stacking energy: -291.640 Base-Backbone interact. energy: -0.729 local terms energy: -273.913115 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -79.048 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: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -884.555680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.555680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.973734 (E_RNA) where: Base-Base interactions energy: -622.226 where: short stacking energy: -277.021 Base-Backbone interact. energy: -0.972 local terms energy: -261.775994 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -75.855 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -885.000504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.000504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.231880 (E_RNA) where: Base-Base interactions energy: -643.885 where: short stacking energy: -272.079 Base-Backbone interact. energy: -1.405 local terms energy: -239.942173 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -66.291 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -829.286064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.286064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.631060 (E_RNA) where: Base-Base interactions energy: -589.626 where: short stacking energy: -255.826 Base-Backbone interact. energy: -0.620 local terms energy: -239.385648 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -78.073 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: 1 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -799.706606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.706606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.134831 (E_RNA) where: Base-Base interactions energy: -567.039 where: short stacking energy: -254.247 Base-Backbone interact. energy: -0.420 local terms energy: -232.675715 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -65.637 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -764.021563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.021563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.427760 (E_RNA) where: Base-Base interactions energy: -549.196 where: short stacking energy: -251.050 Base-Backbone interact. energy: -1.117 local terms energy: -218.114659 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -61.233 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -745.531800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.531800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.307993 (E_RNA) where: Base-Base interactions energy: -542.378 where: short stacking energy: -226.463 Base-Backbone interact. energy: 0.710 local terms energy: -204.639885 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -58.660 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: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -954.710260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.710260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.949142 (E_RNA) where: Base-Base interactions energy: -695.139 where: short stacking energy: -299.618 Base-Backbone interact. energy: -0.490 local terms energy: -259.319658 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -82.207 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -916.443401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.443401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.823166 (E_RNA) where: Base-Base interactions energy: -640.678 where: short stacking energy: -270.102 Base-Backbone interact. energy: -0.723 local terms energy: -275.421724 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -45.500 tors. eta vs tors. theta energy: -70.514 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: 7 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -886.749671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.749671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.846059 (E_RNA) where: Base-Base interactions energy: -611.417 where: short stacking energy: -263.161 Base-Backbone interact. energy: -1.211 local terms energy: -275.218060 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -73.560 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -867.446808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.446808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.172313 (E_RNA) where: Base-Base interactions energy: -614.231 where: short stacking energy: -267.436 Base-Backbone interact. energy: -2.209 local terms energy: -251.731740 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -70.158 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: 4 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -821.200219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.200219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.591800 (E_RNA) where: Base-Base interactions energy: -577.067 where: short stacking energy: -256.891 Base-Backbone interact. energy: -1.615 local terms energy: -242.909977 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -72.591 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -788.142396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.142396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.629555 (E_RNA) where: Base-Base interactions energy: -561.132 where: short stacking energy: -235.103 Base-Backbone interact. energy: -1.115 local terms energy: -226.383101 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -68.088 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: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -752.053862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.053862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.360793 (E_RNA) where: Base-Base interactions energy: -536.799 where: short stacking energy: -233.151 Base-Backbone interact. energy: -0.877 local terms energy: -214.684903 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -61.013 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: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -689.768211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.768211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.494511 (E_RNA) where: Base-Base interactions energy: -495.028 where: short stacking energy: -210.791 Base-Backbone interact. energy: -1.767 local terms energy: -195.698876 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -52.934 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -946.621548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.621548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.022598 (E_RNA) where: Base-Base interactions energy: -686.748 where: short stacking energy: -304.035 Base-Backbone interact. energy: -2.333 local terms energy: -257.941992 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -76.476 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -928.542164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.542164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.736182 (E_RNA) where: Base-Base interactions energy: -650.705 where: short stacking energy: -277.577 Base-Backbone interact. energy: -0.266 local terms energy: -277.765289 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -78.843 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: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -897.090659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.090659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.326892 (E_RNA) where: Base-Base interactions energy: -633.792 where: short stacking energy: -286.798 Base-Backbone interact. energy: -1.343 local terms energy: -262.191218 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -76.532 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -880.655476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.655476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.036489 (E_RNA) where: Base-Base interactions energy: -622.751 where: short stacking energy: -259.898 Base-Backbone interact. energy: -2.935 local terms energy: -255.350198 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -72.010 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -862.319338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.319338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.658672 (E_RNA) where: Base-Base interactions energy: -599.842 where: short stacking energy: -266.675 Base-Backbone interact. energy: -1.765 local terms energy: -261.051579 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -72.301 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -776.636475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.636475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.289247 (E_RNA) where: Base-Base interactions energy: -558.259 where: short stacking energy: -238.899 Base-Backbone interact. energy: 0.159 local terms energy: -219.189613 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -58.225 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -781.565833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.565833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.291636 (E_RNA) where: Base-Base interactions energy: -559.298 where: short stacking energy: -235.452 Base-Backbone interact. energy: -1.075 local terms energy: -221.918345 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -61.339 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: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -708.228161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.228161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.120428 (E_RNA) where: Base-Base interactions energy: -518.549 where: short stacking energy: -217.924 Base-Backbone interact. energy: -0.543 local terms energy: -192.028479 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -973.908570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.908570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.048649 (E_RNA) where: Base-Base interactions energy: -677.272 where: short stacking energy: -295.784 Base-Backbone interact. energy: -3.028 local terms energy: -293.747893 where: bonds (distance) C4'-P energy: -57.065 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -61.248 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -82.632 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -929.328629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.328629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.572213 (E_RNA) where: Base-Base interactions energy: -657.646 where: short stacking energy: -288.602 Base-Backbone interact. energy: -1.420 local terms energy: -270.505645 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -78.865 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -896.624436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.624436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.764150 (E_RNA) where: Base-Base interactions energy: -635.887 where: short stacking energy: -274.695 Base-Backbone interact. energy: -0.123 local terms energy: -260.754359 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -78.378 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -900.580680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.580680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.941698 (E_RNA) where: Base-Base interactions energy: -642.420 where: short stacking energy: -290.149 Base-Backbone interact. energy: 0.875 local terms energy: -259.396017 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -79.192 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: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -821.094641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.094641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.806030 (E_RNA) where: Base-Base interactions energy: -578.060 where: short stacking energy: -267.001 Base-Backbone interact. energy: -1.840 local terms energy: -241.905749 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -72.780 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: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -760.901785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.901785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.010388 (E_RNA) where: Base-Base interactions energy: -541.913 where: short stacking energy: -235.490 Base-Backbone interact. energy: -1.167 local terms energy: -218.930593 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -60.848 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -773.209905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.209905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.020725 (E_RNA) where: Base-Base interactions energy: -547.238 where: short stacking energy: -230.229 Base-Backbone interact. energy: -0.871 local terms energy: -225.911869 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -58.124 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -720.490237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.490237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.284670 (E_RNA) where: Base-Base interactions energy: -512.343 where: short stacking energy: -222.700 Base-Backbone interact. energy: -0.756 local terms energy: -209.185812 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -62.957 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: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -950.638377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.638377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.753704 (E_RNA) where: Base-Base interactions energy: -666.096 where: short stacking energy: -287.295 Base-Backbone interact. energy: -3.654 local terms energy: -281.003234 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -80.648 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -941.029751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.029751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.342556 (E_RNA) where: Base-Base interactions energy: -665.443 where: short stacking energy: -292.899 Base-Backbone interact. energy: -0.720 local terms energy: -275.180323 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -56.850 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -74.721 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -862.669069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.669069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.272962 (E_RNA) where: Base-Base interactions energy: -597.986 where: short stacking energy: -272.054 Base-Backbone interact. energy: -1.424 local terms energy: -263.862882 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -73.424 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: 8 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -897.199707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.199707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.372040 (E_RNA) where: Base-Base interactions energy: -636.371 where: short stacking energy: -276.695 Base-Backbone interact. energy: -2.198 local terms energy: -258.802841 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -74.917 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -823.390254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.390254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.892320 (E_RNA) where: Base-Base interactions energy: -577.824 where: short stacking energy: -238.720 Base-Backbone interact. energy: -2.473 local terms energy: -243.595730 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -798.055096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.055096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.258110 (E_RNA) where: Base-Base interactions energy: -570.779 where: short stacking energy: -238.914 Base-Backbone interact. energy: 0.063 local terms energy: -228.542615 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -65.726 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: 193 Temperature: 1.285714 Total energy: -767.755485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.755485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.224740 (E_RNA) where: Base-Base interactions energy: -549.491 where: short stacking energy: -247.347 Base-Backbone interact. energy: -1.519 local terms energy: -219.214577 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -67.636 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: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -725.932590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.932590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.139829 (E_RNA) where: Base-Base interactions energy: -525.660 where: short stacking energy: -219.937 Base-Backbone interact. energy: -1.218 local terms energy: -208.261337 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -57.961 Dist. restrs. and SS energy: 9.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -946.438212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.438212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.754891 (E_RNA) where: Base-Base interactions energy: -673.916 where: short stacking energy: -294.573 Base-Backbone interact. energy: -1.490 local terms energy: -271.349062 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -78.217 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: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -941.172688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.172688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.604701 (E_RNA) where: Base-Base interactions energy: -669.853 where: short stacking energy: -285.494 Base-Backbone interact. energy: -1.147 local terms energy: -270.603980 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -77.924 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -896.131443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.131443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.417122 (E_RNA) where: Base-Base interactions energy: -649.331 where: short stacking energy: -288.838 Base-Backbone interact. energy: -6.116 local terms energy: -240.970036 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -74.480 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: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -852.278780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.278780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.694244 (E_RNA) where: Base-Base interactions energy: -604.279 where: short stacking energy: -272.414 Base-Backbone interact. energy: -2.035 local terms energy: -246.380242 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -74.037 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: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -834.044442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.044442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.534876 (E_RNA) where: Base-Base interactions energy: -582.954 where: short stacking energy: -252.650 Base-Backbone interact. energy: -0.574 local terms energy: -251.006916 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -66.674 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: 1 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -814.544713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.544713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.084439 (E_RNA) where: Base-Base interactions energy: -569.527 where: short stacking energy: -256.691 Base-Backbone interact. energy: -0.388 local terms energy: -245.170095 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -65.777 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: 3 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -748.624858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.624858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.506247 (E_RNA) where: Base-Base interactions energy: -555.775 where: short stacking energy: -241.548 Base-Backbone interact. energy: -0.963 local terms energy: -198.768170 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -756.090059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.090059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.231916 (E_RNA) where: Base-Base interactions energy: -530.013 where: short stacking energy: -220.211 Base-Backbone interact. energy: -2.668 local terms energy: -226.550518 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -67.448 Dist. restrs. and SS energy: 3.142 (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: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -935.380418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.380418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.430298 (E_RNA) where: Base-Base interactions energy: -664.144 where: short stacking energy: -277.828 Base-Backbone interact. energy: -1.120 local terms energy: -270.166271 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -74.583 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -944.198409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.198409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.571340 (E_RNA) where: Base-Base interactions energy: -661.974 where: short stacking energy: -285.051 Base-Backbone interact. energy: -2.153 local terms energy: -280.444884 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -77.225 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: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -861.491350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.491350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.825183 (E_RNA) where: Base-Base interactions energy: -593.971 where: short stacking energy: -255.940 Base-Backbone interact. energy: -1.012 local terms energy: -267.842915 where: bonds (distance) C4'-P energy: -54.167 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -68.763 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: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -889.387878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.387878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.500117 (E_RNA) where: Base-Base interactions energy: -640.660 where: short stacking energy: -279.834 Base-Backbone interact. energy: -2.546 local terms energy: -246.294090 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -78.031 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -843.379514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.379514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.954202 (E_RNA) where: Base-Base interactions energy: -604.673 where: short stacking energy: -267.352 Base-Backbone interact. energy: -1.099 local terms energy: -238.182407 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -67.311 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: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -798.926877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.926877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.130379 (E_RNA) where: Base-Base interactions energy: -594.939 where: short stacking energy: -257.044 Base-Backbone interact. energy: 1.659 local terms energy: -205.850400 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -67.766 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -743.619645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.619645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.438202 (E_RNA) where: Base-Base interactions energy: -521.973 where: short stacking energy: -236.664 Base-Backbone interact. energy: -0.683 local terms energy: -222.782248 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -725.959498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.959498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.146346 (E_RNA) where: Base-Base interactions energy: -506.212 where: short stacking energy: -216.963 Base-Backbone interact. energy: 0.412 local terms energy: -221.346270 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -59.092 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: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -962.136124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.136124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.312468 (E_RNA) where: Base-Base interactions energy: -687.706 where: short stacking energy: -301.584 Base-Backbone interact. energy: -0.127 local terms energy: -274.479679 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -79.419 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: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -931.949786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.949786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.342142 (E_RNA) where: Base-Base interactions energy: -659.851 where: short stacking energy: -289.065 Base-Backbone interact. energy: -2.666 local terms energy: -269.825675 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -80.079 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: 7 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -904.999274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.999274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.465234 (E_RNA) where: Base-Base interactions energy: -637.705 where: short stacking energy: -294.953 Base-Backbone interact. energy: -0.662 local terms energy: -267.097983 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -78.329 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -846.047570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.047570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.288638 (E_RNA) where: Base-Base interactions energy: -583.357 where: short stacking energy: -258.850 Base-Backbone interact. energy: -1.335 local terms energy: -261.596485 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -45.968 tors. eta vs tors. theta energy: -67.665 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: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -841.930653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.930653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.016035 (E_RNA) where: Base-Base interactions energy: -608.889 where: short stacking energy: -257.957 Base-Backbone interact. energy: -0.556 local terms energy: -233.571625 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -73.808 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -788.365924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.365924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.064978 (E_RNA) where: Base-Base interactions energy: -564.655 where: short stacking energy: -252.080 Base-Backbone interact. energy: -0.333 local terms energy: -224.077649 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -65.080 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: 3 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -735.187812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.187812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.103893 (E_RNA) where: Base-Base interactions energy: -524.833 where: short stacking energy: -236.300 Base-Backbone interact. energy: -0.070 local terms energy: -212.200978 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -59.433 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: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -727.982052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.982052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.172632 (E_RNA) where: Base-Base interactions energy: -521.012 where: short stacking energy: -228.597 Base-Backbone interact. energy: -1.483 local terms energy: -209.678203 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -65.635 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: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -961.693495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.693495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.918621 (E_RNA) where: Base-Base interactions energy: -686.836 where: short stacking energy: -312.526 Base-Backbone interact. energy: -0.229 local terms energy: -274.852707 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -77.085 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: 6 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -920.948846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.948846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.517010 (E_RNA) where: Base-Base interactions energy: -649.456 where: short stacking energy: -291.069 Base-Backbone interact. energy: -1.388 local terms energy: -270.672982 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -79.953 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -874.381156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.381156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.742704 (E_RNA) where: Base-Base interactions energy: -635.832 where: short stacking energy: -284.974 Base-Backbone interact. energy: -0.416 local terms energy: -238.494996 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -72.868 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -839.945271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.945271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.331275 (E_RNA) where: Base-Base interactions energy: -604.921 where: short stacking energy: -266.607 Base-Backbone interact. energy: -1.745 local terms energy: -233.665422 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -76.246 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: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -818.903663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.903663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.536970 (E_RNA) where: Base-Base interactions energy: -577.337 where: short stacking energy: -243.911 Base-Backbone interact. energy: -2.418 local terms energy: -239.782550 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -66.370 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: 1 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -789.342932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.342932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.915321 (E_RNA) where: Base-Base interactions energy: -563.535 where: short stacking energy: -219.002 Base-Backbone interact. energy: 3.239 local terms energy: -230.619598 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -52.954 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: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -713.199542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.199542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.436764 (E_RNA) where: Base-Base interactions energy: -501.031 where: short stacking energy: -207.798 Base-Backbone interact. energy: -1.497 local terms energy: -211.909300 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -52.421 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -734.275566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.275566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.608395 (E_RNA) where: Base-Base interactions energy: -494.846 where: short stacking energy: -218.934 Base-Backbone interact. energy: -2.246 local terms energy: -239.516815 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -58.673 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -964.959557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.959557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.073928 (E_RNA) where: Base-Base interactions energy: -694.753 where: short stacking energy: -299.989 Base-Backbone interact. energy: -1.140 local terms energy: -269.181111 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -77.484 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -919.507498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.507498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.922689 (E_RNA) where: Base-Base interactions energy: -659.699 where: short stacking energy: -296.407 Base-Backbone interact. energy: -3.579 local terms energy: -256.644584 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -81.979 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -877.244000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.244000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.754574 (E_RNA) where: Base-Base interactions energy: -619.143 where: short stacking energy: -273.515 Base-Backbone interact. energy: -0.476 local terms energy: -258.135129 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -69.923 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -868.292030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.292030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.718126 (E_RNA) where: Base-Base interactions energy: -614.548 where: short stacking energy: -280.780 Base-Backbone interact. energy: -0.859 local terms energy: -253.311222 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -69.620 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -783.245360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.245360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.837304 (E_RNA) where: Base-Base interactions energy: -562.959 where: short stacking energy: -238.899 Base-Backbone interact. energy: -0.251 local terms energy: -220.626917 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -58.731 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: 8 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -804.895462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.895462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.545163 (E_RNA) where: Base-Base interactions energy: -571.435 where: short stacking energy: -250.597 Base-Backbone interact. energy: 0.140 local terms energy: -234.250650 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -66.659 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: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -760.961196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.961196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.869912 (E_RNA) where: Base-Base interactions energy: -543.027 where: short stacking energy: -233.197 Base-Backbone interact. energy: -1.263 local terms energy: -218.580158 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -63.679 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: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -721.572528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.572528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.332155 (E_RNA) where: Base-Base interactions energy: -523.127 where: short stacking energy: -235.679 Base-Backbone interact. energy: -1.079 local terms energy: -203.125772 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 5.760 (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: 199 Temperature: 0.900000 Total energy: -952.497383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.497383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.022782 (E_RNA) where: Base-Base interactions energy: -663.484 where: short stacking energy: -291.664 Base-Backbone interact. energy: -0.744 local terms energy: -288.794544 where: bonds (distance) C4'-P energy: -55.224 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -59.895 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -77.349 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: 6 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -930.730549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.730549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.269121 (E_RNA) where: Base-Base interactions energy: -669.999 where: short stacking energy: -291.774 Base-Backbone interact. energy: -0.175 local terms energy: -261.094831 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -81.823 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: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -861.260633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.260633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.765363 (E_RNA) where: Base-Base interactions energy: -612.660 where: short stacking energy: -259.454 Base-Backbone interact. energy: -0.962 local terms energy: -248.143337 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -73.338 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: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -881.464432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.464432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.313034 (E_RNA) where: Base-Base interactions energy: -630.736 where: short stacking energy: -278.079 Base-Backbone interact. energy: -1.097 local terms energy: -250.480427 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -73.547 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -810.311266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.311266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.342048 (E_RNA) where: Base-Base interactions energy: -577.941 where: short stacking energy: -245.780 Base-Backbone interact. energy: -0.902 local terms energy: -232.499003 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -66.775 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -799.067939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.067939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.341886 (E_RNA) where: Base-Base interactions energy: -568.119 where: short stacking energy: -239.127 Base-Backbone interact. energy: -0.199 local terms energy: -233.023552 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -65.433 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -759.358385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.358385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.835809 (E_RNA) where: Base-Base interactions energy: -547.154 where: short stacking energy: -245.124 Base-Backbone interact. energy: -1.968 local terms energy: -211.713548 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -65.012 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -704.253448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.253448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.545845 (E_RNA) where: Base-Base interactions energy: -516.655 where: short stacking energy: -222.998 Base-Backbone interact. energy: -0.423 local terms energy: -189.468187 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -57.319 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -949.095665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.095665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.676928 (E_RNA) where: Base-Base interactions energy: -669.198 where: short stacking energy: -293.750 Base-Backbone interact. energy: -0.262 local terms energy: -280.217158 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -80.009 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: 200 Temperature: 0.964286 Total energy: -920.625854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.625854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.802712 (E_RNA) where: Base-Base interactions energy: -657.079 where: short stacking energy: -283.626 Base-Backbone interact. energy: -3.963 local terms energy: -259.761262 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -81.155 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -889.031654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.031654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.364943 (E_RNA) where: Base-Base interactions energy: -627.161 where: short stacking energy: -267.365 Base-Backbone interact. energy: -0.492 local terms energy: -261.712739 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -78.326 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -857.393235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.393235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.777659 (E_RNA) where: Base-Base interactions energy: -605.566 where: short stacking energy: -269.678 Base-Backbone interact. energy: -0.245 local terms energy: -251.966585 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -65.829 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: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -798.856683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.856683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.808152 (E_RNA) where: Base-Base interactions energy: -591.613 where: short stacking energy: -252.259 Base-Backbone interact. energy: -1.942 local terms energy: -207.253207 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -68.581 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -777.376589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.376589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.529782 (E_RNA) where: Base-Base interactions energy: -545.751 where: short stacking energy: -242.578 Base-Backbone interact. energy: -3.140 local terms energy: -229.638447 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -67.194 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -750.678911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.678911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.425935 (E_RNA) where: Base-Base interactions energy: -544.882 where: short stacking energy: -244.222 Base-Backbone interact. energy: -0.938 local terms energy: -206.605513 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -65.957 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: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -693.446149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.446149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.646451 (E_RNA) where: Base-Base interactions energy: -496.659 where: short stacking energy: -225.049 Base-Backbone interact. energy: 0.067 local terms energy: -199.055061 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -55.511 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -940.895011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.895011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.177838 (E_RNA) where: Base-Base interactions energy: -674.821 where: short stacking energy: -301.670 Base-Backbone interact. energy: 0.231 local terms energy: -266.588221 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -74.722 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: 6 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -927.034563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.034563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.078878 (E_RNA) where: Base-Base interactions energy: -661.521 where: short stacking energy: -286.092 Base-Backbone interact. energy: -3.816 local terms energy: -261.741073 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -78.783 Dist. restrs. and SS energy: 0.044 (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: 7 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -906.424671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.424671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.867413 (E_RNA) where: Base-Base interactions energy: -643.717 where: short stacking energy: -278.388 Base-Backbone interact. energy: -1.138 local terms energy: -262.011695 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -76.758 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -860.082137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.082137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.188857 (E_RNA) where: Base-Base interactions energy: -615.477 where: short stacking energy: -279.301 Base-Backbone interact. energy: -0.694 local terms energy: -245.017659 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -70.671 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: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -830.173301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.173301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.988601 (E_RNA) where: Base-Base interactions energy: -581.150 where: short stacking energy: -252.858 Base-Backbone interact. energy: -1.854 local terms energy: -248.984009 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -785.249320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.249320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.755383 (E_RNA) where: Base-Base interactions energy: -551.357 where: short stacking energy: -241.731 Base-Backbone interact. energy: -1.318 local terms energy: -234.079959 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -68.044 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: 8 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -782.282027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.282027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.615041 (E_RNA) where: Base-Base interactions energy: -553.901 where: short stacking energy: -245.685 Base-Backbone interact. energy: -1.054 local terms energy: -228.659765 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -73.757 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: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -714.940798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.940798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.223301 (E_RNA) where: Base-Base interactions energy: -500.145 where: short stacking energy: -233.763 Base-Backbone interact. energy: 0.244 local terms energy: -216.322412 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -55.884 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -952.398696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.398696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.569424 (E_RNA) where: Base-Base interactions energy: -681.225 where: short stacking energy: -294.649 Base-Backbone interact. energy: -0.427 local terms energy: -270.917765 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -78.839 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: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -905.214216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.214216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.850074 (E_RNA) where: Base-Base interactions energy: -626.765 where: short stacking energy: -280.815 Base-Backbone interact. energy: -6.288 local terms energy: -272.797622 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -75.575 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: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -905.201821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.201821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.583160 (E_RNA) where: Base-Base interactions energy: -637.195 where: short stacking energy: -284.625 Base-Backbone interact. energy: -3.756 local terms energy: -264.632196 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -79.657 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -871.076304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.076304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.378265 (E_RNA) where: Base-Base interactions energy: -617.913 where: short stacking energy: -268.493 Base-Backbone interact. energy: -0.019 local terms energy: -253.446501 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -67.369 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -801.958196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.958196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.062751 (E_RNA) where: Base-Base interactions energy: -572.795 where: short stacking energy: -255.371 Base-Backbone interact. energy: -1.152 local terms energy: -231.116134 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -65.664 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: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -803.968379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.968379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.366600 (E_RNA) where: Base-Base interactions energy: -571.337 where: short stacking energy: -240.215 Base-Backbone interact. energy: -2.264 local terms energy: -231.765665 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -60.562 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: 8 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -815.637268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.637268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.978903 (E_RNA) where: Base-Base interactions energy: -568.204 where: short stacking energy: -249.742 Base-Backbone interact. energy: -0.644 local terms energy: -247.130797 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -66.840 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -707.792435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.792435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.686906 (E_RNA) where: Base-Base interactions energy: -515.822 where: short stacking energy: -227.710 Base-Backbone interact. energy: -1.151 local terms energy: -192.714579 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -48.887 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: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -948.242951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.242951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.513317 (E_RNA) where: Base-Base interactions energy: -686.383 where: short stacking energy: -293.084 Base-Backbone interact. energy: -0.660 local terms energy: -261.470456 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -75.698 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: 203 Temperature: 0.964286 Total energy: -926.861962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.861962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.241086 (E_RNA) where: Base-Base interactions energy: -642.301 where: short stacking energy: -280.353 Base-Backbone interact. energy: -1.189 local terms energy: -283.751193 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -85.216 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: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -892.921250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.921250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.438670 (E_RNA) where: Base-Base interactions energy: -638.149 where: short stacking energy: -277.740 Base-Backbone interact. energy: -2.215 local terms energy: -253.075396 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -74.667 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: 4 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -855.946938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.946938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.178327 (E_RNA) where: Base-Base interactions energy: -600.649 where: short stacking energy: -270.998 Base-Backbone interact. energy: -1.158 local terms energy: -254.372182 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -73.954 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -792.575070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.575070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.894119 (E_RNA) where: Base-Base interactions energy: -577.159 where: short stacking energy: -246.263 Base-Backbone interact. energy: 1.403 local terms energy: -218.137853 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -62.571 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: 8 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -819.822231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.822231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.492726 (E_RNA) where: Base-Base interactions energy: -575.789 where: short stacking energy: -245.607 Base-Backbone interact. energy: -0.307 local terms energy: -244.396751 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -67.092 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -782.247766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.247766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.120332 (E_RNA) where: Base-Base interactions energy: -555.193 where: short stacking energy: -242.985 Base-Backbone interact. energy: -2.140 local terms energy: -225.787571 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -60.061 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: 203 Temperature: 1.350000 Total energy: -704.296753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.296753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.127354 (E_RNA) where: Base-Base interactions energy: -489.750 where: short stacking energy: -213.558 Base-Backbone interact. energy: -0.507 local terms energy: -214.870503 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -57.863 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: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -962.329023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.329023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.644788 (E_RNA) where: Base-Base interactions energy: -681.178 where: short stacking energy: -306.497 Base-Backbone interact. energy: -0.611 local terms energy: -280.856349 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -59.215 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -79.133 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -901.993866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.993866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.231728 (E_RNA) where: Base-Base interactions energy: -641.174 where: short stacking energy: -278.623 Base-Backbone interact. energy: 1.255 local terms energy: -262.312213 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -75.168 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: 6 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -922.585319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.585319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.820678 (E_RNA) where: Base-Base interactions energy: -655.847 where: short stacking energy: -299.929 Base-Backbone interact. energy: -1.173 local terms energy: -265.801163 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -45.742 tors. eta vs tors. theta energy: -78.224 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: 204 Temperature: 1.092857 Total energy: -873.691485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.691485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.885260 (E_RNA) where: Base-Base interactions energy: -609.708 where: short stacking energy: -275.927 Base-Backbone interact. energy: 2.066 local terms energy: -266.243608 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -73.588 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: 8 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -840.802131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.802131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.519568 (E_RNA) where: Base-Base interactions energy: -596.868 where: short stacking energy: -263.474 Base-Backbone interact. energy: -1.862 local terms energy: -242.789799 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -74.780 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -799.858517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.858517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.109839 (E_RNA) where: Base-Base interactions energy: -568.288 where: short stacking energy: -249.818 Base-Backbone interact. energy: -0.088 local terms energy: -234.734424 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -65.581 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -747.953523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.953523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.051153 (E_RNA) where: Base-Base interactions energy: -541.197 where: short stacking energy: -216.667 Base-Backbone interact. energy: -0.325 local terms energy: -207.528855 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -58.998 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: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -664.623491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.623491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.884376 (E_RNA) where: Base-Base interactions energy: -462.346 where: short stacking energy: -193.188 Base-Backbone interact. energy: 0.973 local terms energy: -208.511963 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 5.261 (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: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -954.220524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.220524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.394732 (E_RNA) where: Base-Base interactions energy: -668.093 where: short stacking energy: -297.857 Base-Backbone interact. energy: -0.076 local terms energy: -286.225684 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -81.402 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: 6 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -923.224245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.224245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.497463 (E_RNA) where: Base-Base interactions energy: -666.596 where: short stacking energy: -290.872 Base-Backbone interact. energy: -1.606 local terms energy: -255.295465 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -77.828 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -906.471648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.471648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.190616 (E_RNA) where: Base-Base interactions energy: -640.652 where: short stacking energy: -285.670 Base-Backbone interact. energy: 0.183 local terms energy: -266.721935 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -74.509 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -835.974621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.974621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.480082 (E_RNA) where: Base-Base interactions energy: -599.686 where: short stacking energy: -268.933 Base-Backbone interact. energy: -2.881 local terms energy: -233.913477 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -63.888 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: 4 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -820.998608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.998608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.704616 (E_RNA) where: Base-Base interactions energy: -578.470 where: short stacking energy: -276.146 Base-Backbone interact. energy: -0.834 local terms energy: -242.399819 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -73.410 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -790.389499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.389499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.898329 (E_RNA) where: Base-Base interactions energy: -557.057 where: short stacking energy: -244.308 Base-Backbone interact. energy: 1.769 local terms energy: -237.609824 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -59.640 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -763.958371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.958371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.829245 (E_RNA) where: Base-Base interactions energy: -544.978 where: short stacking energy: -234.345 Base-Backbone interact. energy: -0.586 local terms energy: -219.265282 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -57.426 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -707.180830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.180830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.630524 (E_RNA) where: Base-Base interactions energy: -490.269 where: short stacking energy: -218.177 Base-Backbone interact. energy: 0.301 local terms energy: -219.663346 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -56.140 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: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -952.126989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.126989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.239705 (E_RNA) where: Base-Base interactions energy: -682.253 where: short stacking energy: -310.282 Base-Backbone interact. energy: -1.539 local terms energy: -268.448417 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -78.445 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -936.524243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.524243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.836960 (E_RNA) where: Base-Base interactions energy: -663.051 where: short stacking energy: -299.514 Base-Backbone interact. energy: -3.615 local terms energy: -270.171063 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -82.824 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -901.653641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.653641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.115719 (E_RNA) where: Base-Base interactions energy: -640.232 where: short stacking energy: -283.783 Base-Backbone interact. energy: -0.724 local terms energy: -261.159211 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -57.775 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -76.303 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -850.098564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.098564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.687050 (E_RNA) where: Base-Base interactions energy: -594.404 where: short stacking energy: -267.486 Base-Backbone interact. energy: -0.353 local terms energy: -255.930140 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -68.001 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -814.492403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.492403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.913698 (E_RNA) where: Base-Base interactions energy: -582.596 where: short stacking energy: -262.018 Base-Backbone interact. energy: -2.565 local terms energy: -233.752300 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -808.802970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.802970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.496509 (E_RNA) where: Base-Base interactions energy: -559.916 where: short stacking energy: -252.664 Base-Backbone interact. energy: -0.147 local terms energy: -249.433852 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -66.655 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: 1 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -774.078685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.078685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.372023 (E_RNA) where: Base-Base interactions energy: -566.446 where: short stacking energy: -235.880 Base-Backbone interact. energy: -0.274 local terms energy: -207.651810 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -61.316 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: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -678.808863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.808863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.181945 (E_RNA) where: Base-Base interactions energy: -502.511 where: short stacking energy: -203.797 Base-Backbone interact. energy: -1.781 local terms energy: -175.889815 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -54.870 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: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -954.195490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.195490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.653671 (E_RNA) where: Base-Base interactions energy: -675.783 where: short stacking energy: -296.409 Base-Backbone interact. energy: -1.384 local terms energy: -277.486091 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -60.985 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -79.585 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -944.881671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.881671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.523680 (E_RNA) where: Base-Base interactions energy: -677.949 where: short stacking energy: -301.409 Base-Backbone interact. energy: -1.299 local terms energy: -266.275413 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -83.541 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: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -912.420621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.420621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.649005 (E_RNA) where: Base-Base interactions energy: -655.221 where: short stacking energy: -293.818 Base-Backbone interact. energy: -3.220 local terms energy: -254.207197 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -78.509 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: 8 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -858.624471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.624471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.626473 (E_RNA) where: Base-Base interactions energy: -601.711 where: short stacking energy: -270.234 Base-Backbone interact. energy: -0.272 local terms energy: -257.643529 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -71.666 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: 5 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -808.455358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.455358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.003019 (E_RNA) where: Base-Base interactions energy: -587.039 where: short stacking energy: -253.886 Base-Backbone interact. energy: 0.490 local terms energy: -226.453610 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -67.798 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: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -800.923088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.923088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.401419 (E_RNA) where: Base-Base interactions energy: -548.961 where: short stacking energy: -251.669 Base-Backbone interact. energy: -0.145 local terms energy: -252.295051 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -66.917 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -759.351271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.351271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.346303 (E_RNA) where: Base-Base interactions energy: -533.879 where: short stacking energy: -238.892 Base-Backbone interact. energy: -0.873 local terms energy: -225.594667 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -65.079 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -717.995137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.995137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.963535 (E_RNA) where: Base-Base interactions energy: -516.269 where: short stacking energy: -223.227 Base-Backbone interact. energy: -1.811 local terms energy: -201.883485 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -50.213 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: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -941.796912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.796912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.995195 (E_RNA) where: Base-Base interactions energy: -667.981 where: short stacking energy: -289.986 Base-Backbone interact. energy: -0.455 local terms energy: -273.558806 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -79.441 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -912.340242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.340242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.510754 (E_RNA) where: Base-Base interactions energy: -650.238 where: short stacking energy: -291.679 Base-Backbone interact. energy: -0.249 local terms energy: -262.023162 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -81.336 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: 8 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -888.448233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.448233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.683845 (E_RNA) where: Base-Base interactions energy: -627.599 where: short stacking energy: -279.756 Base-Backbone interact. energy: -3.964 local terms energy: -257.120789 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -71.837 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -877.078168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.078168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.609671 (E_RNA) where: Base-Base interactions energy: -636.253 where: short stacking energy: -272.285 Base-Backbone interact. energy: -0.611 local terms energy: -240.746073 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -76.920 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: 4 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -813.859467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.859467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.399262 (E_RNA) where: Base-Base interactions energy: -570.428 where: short stacking energy: -255.152 Base-Backbone interact. energy: 1.254 local terms energy: -245.225224 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -64.576 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: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -799.649131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.649131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.107352 (E_RNA) where: Base-Base interactions energy: -555.263 where: short stacking energy: -241.903 Base-Backbone interact. energy: -0.742 local terms energy: -246.102787 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -66.944 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -744.168768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.168768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.376584 (E_RNA) where: Base-Base interactions energy: -542.421 where: short stacking energy: -236.704 Base-Backbone interact. energy: -1.624 local terms energy: -203.331351 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -60.171 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -676.406022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.406022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.298009 (E_RNA) where: Base-Base interactions energy: -467.094 where: short stacking energy: -183.560 Base-Backbone interact. energy: 0.298 local terms energy: -210.501583 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -47.333 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: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -933.100215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.100215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.592729 (E_RNA) where: Base-Base interactions energy: -655.677 where: short stacking energy: -287.468 Base-Backbone interact. energy: -0.351 local terms energy: -277.564428 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -61.485 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -80.642 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: 7 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -917.612629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.612629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.761784 (E_RNA) where: Base-Base interactions energy: -647.128 where: short stacking energy: -281.241 Base-Backbone interact. energy: -1.376 local terms energy: -269.258437 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -74.754 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -888.817780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.817780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.168746 (E_RNA) where: Base-Base interactions energy: -632.348 where: short stacking energy: -276.531 Base-Backbone interact. energy: -1.054 local terms energy: -255.767250 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -60.292 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -66.350 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: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -821.112115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.112115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.493728 (E_RNA) where: Base-Base interactions energy: -581.508 where: short stacking energy: -250.809 Base-Backbone interact. energy: -0.858 local terms energy: -239.127420 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -73.760 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: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -864.757210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.757210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.915423 (E_RNA) where: Base-Base interactions energy: -620.410 where: short stacking energy: -268.535 Base-Backbone interact. energy: -0.682 local terms energy: -243.823368 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -54.063 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -70.779 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -768.634740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.634740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.237321 (E_RNA) where: Base-Base interactions energy: -560.628 where: short stacking energy: -246.369 Base-Backbone interact. energy: -1.047 local terms energy: -209.562265 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -62.741 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: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -744.992319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.992319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.170928 (E_RNA) where: Base-Base interactions energy: -523.861 where: short stacking energy: -235.799 Base-Backbone interact. energy: -0.813 local terms energy: -224.497413 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -63.998 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -707.030317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.030317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.373739 (E_RNA) where: Base-Base interactions energy: -523.151 where: short stacking energy: -223.458 Base-Backbone interact. energy: 1.447 local terms energy: -186.669616 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -57.182 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: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -933.631897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.631897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.977739 (E_RNA) where: Base-Base interactions energy: -670.699 where: short stacking energy: -295.394 Base-Backbone interact. energy: -2.049 local terms energy: -261.229893 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -78.968 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -930.479826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.479826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.886149 (E_RNA) where: Base-Base interactions energy: -663.197 where: short stacking energy: -292.530 Base-Backbone interact. energy: -0.962 local terms energy: -266.727139 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -76.818 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -876.999610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.999610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.302357 (E_RNA) where: Base-Base interactions energy: -627.812 where: short stacking energy: -280.211 Base-Backbone interact. energy: -1.357 local terms energy: -248.133697 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -77.636 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -826.858804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.858804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.360464 (E_RNA) where: Base-Base interactions energy: -585.435 where: short stacking energy: -257.612 Base-Backbone interact. energy: -0.524 local terms energy: -241.402013 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -60.059 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -865.285379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.285379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.966671 (E_RNA) where: Base-Base interactions energy: -620.048 where: short stacking energy: -261.012 Base-Backbone interact. energy: -2.149 local terms energy: -243.770062 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -69.526 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: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -811.811365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.811365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.627756 (E_RNA) where: Base-Base interactions energy: -579.056 where: short stacking energy: -257.963 Base-Backbone interact. energy: -1.187 local terms energy: -233.384782 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -66.405 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: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -765.229270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.229270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.615875 (E_RNA) where: Base-Base interactions energy: -541.575 where: short stacking energy: -258.595 Base-Backbone interact. energy: -1.807 local terms energy: -224.233963 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -62.679 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: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -669.376156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.376156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.053210 (E_RNA) where: Base-Base interactions energy: -473.049 where: short stacking energy: -206.291 Base-Backbone interact. energy: -2.602 local terms energy: -202.401747 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -59.258 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -941.337037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.337037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.552720 (E_RNA) where: Base-Base interactions energy: -662.877 where: short stacking energy: -288.101 Base-Backbone interact. energy: -0.983 local terms energy: -277.692242 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -80.635 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: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -896.634865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.634865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.873812 (E_RNA) where: Base-Base interactions energy: -638.506 where: short stacking energy: -270.688 Base-Backbone interact. energy: -3.400 local terms energy: -254.967989 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -71.360 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: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -872.548423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.548423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.059038 (E_RNA) where: Base-Base interactions energy: -618.329 where: short stacking energy: -281.735 Base-Backbone interact. energy: 1.275 local terms energy: -256.004684 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -63.454 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -75.948 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -847.948181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.948181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.428366 (E_RNA) where: Base-Base interactions energy: -600.822 where: short stacking energy: -263.164 Base-Backbone interact. energy: -1.927 local terms energy: -245.679600 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -70.989 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -861.427504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.427504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.783947 (E_RNA) where: Base-Base interactions energy: -595.425 where: short stacking energy: -257.495 Base-Backbone interact. energy: -1.721 local terms energy: -264.638232 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -71.500 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -758.269601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.269601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.219647 (E_RNA) where: Base-Base interactions energy: -540.827 where: short stacking energy: -222.762 Base-Backbone interact. energy: 0.379 local terms energy: -219.770766 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -67.384 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -742.294773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.294773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.491379 (E_RNA) where: Base-Base interactions energy: -533.581 where: short stacking energy: -216.124 Base-Backbone interact. energy: -1.265 local terms energy: -208.645292 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -707.437412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.437412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.809431 (E_RNA) where: Base-Base interactions energy: -523.121 where: short stacking energy: -219.585 Base-Backbone interact. energy: -0.919 local terms energy: -185.769027 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -54.152 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -937.086049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.086049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.327637 (E_RNA) where: Base-Base interactions energy: -672.393 where: short stacking energy: -298.398 Base-Backbone interact. energy: -0.773 local terms energy: -264.161538 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -76.857 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -894.539536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.539536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.015570 (E_RNA) where: Base-Base interactions energy: -628.435 where: short stacking energy: -276.791 Base-Backbone interact. energy: 0.827 local terms energy: -267.406870 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -78.201 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -892.963205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.963205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.344638 (E_RNA) where: Base-Base interactions energy: -632.220 where: short stacking energy: -269.844 Base-Backbone interact. energy: -2.814 local terms energy: -258.310605 where: bonds (distance) C4'-P energy: -52.494 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -72.238 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -844.462750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.462750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.815336 (E_RNA) where: Base-Base interactions energy: -600.833 where: short stacking energy: -264.100 Base-Backbone interact. energy: -0.908 local terms energy: -243.073715 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -62.363 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: 6 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -820.211334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.211334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.708114 (E_RNA) where: Base-Base interactions energy: -582.755 where: short stacking energy: -249.472 Base-Backbone interact. energy: -3.488 local terms energy: -234.464782 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -61.491 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -803.614833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.614833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.373569 (E_RNA) where: Base-Base interactions energy: -576.800 where: short stacking energy: -256.191 Base-Backbone interact. energy: -1.053 local terms energy: -227.520925 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -72.549 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: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -700.025217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.025217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.763583 (E_RNA) where: Base-Base interactions energy: -495.660 where: short stacking energy: -208.471 Base-Backbone interact. energy: 3.486 local terms energy: -209.589637 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -52.084 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: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -717.973485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.973485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.399469 (E_RNA) where: Base-Base interactions energy: -523.053 where: short stacking energy: -225.354 Base-Backbone interact. energy: -1.442 local terms energy: -194.904910 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -57.697 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -946.758219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.758219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.207701 (E_RNA) where: Base-Base interactions energy: -670.409 where: short stacking energy: -305.847 Base-Backbone interact. energy: -1.867 local terms energy: -274.931323 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -58.771 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -84.672 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: 2 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -911.899008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.899008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.162335 (E_RNA) where: Base-Base interactions energy: -641.249 where: short stacking energy: -290.789 Base-Backbone interact. energy: -1.472 local terms energy: -269.440797 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -45.167 tors. eta vs tors. theta energy: -77.825 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -869.391420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.391420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.630625 (E_RNA) where: Base-Base interactions energy: -607.356 where: short stacking energy: -278.558 Base-Backbone interact. energy: -2.030 local terms energy: -260.244713 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -58.576 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -67.875 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: 213 Temperature: 1.092857 Total energy: -858.563942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.563942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.691825 (E_RNA) where: Base-Base interactions energy: -610.315 where: short stacking energy: -269.323 Base-Backbone interact. energy: -2.929 local terms energy: -245.447944 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -72.208 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -829.734569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.734569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.103913 (E_RNA) where: Base-Base interactions energy: -595.418 where: short stacking energy: -258.821 Base-Backbone interact. energy: -0.074 local terms energy: -234.612120 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -62.296 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: 213 Temperature: 1.221429 Total energy: -783.945752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.945752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.515053 (E_RNA) where: Base-Base interactions energy: -574.232 where: short stacking energy: -250.095 Base-Backbone interact. energy: -1.488 local terms energy: -209.795154 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -65.863 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -736.714873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.714873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.739076 (E_RNA) where: Base-Base interactions energy: -533.760 where: short stacking energy: -236.658 Base-Backbone interact. energy: -0.846 local terms energy: -204.132888 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -60.445 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -752.624905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.624905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.362145 (E_RNA) where: Base-Base interactions energy: -534.054 where: short stacking energy: -234.477 Base-Backbone interact. energy: 1.942 local terms energy: -223.249326 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -58.342 Dist. restrs. and SS energy: 2.737 (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: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -933.111737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.111737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.278031 (E_RNA) where: Base-Base interactions energy: -659.222 where: short stacking energy: -297.621 Base-Backbone interact. energy: -0.724 local terms energy: -273.331992 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -60.049 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -82.283 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -918.973267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.973267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.046912 (E_RNA) where: Base-Base interactions energy: -661.641 where: short stacking energy: -280.137 Base-Backbone interact. energy: 2.516 local terms energy: -259.922646 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -73.671 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -880.325404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.325404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.692931 (E_RNA) where: Base-Base interactions energy: -628.235 where: short stacking energy: -269.479 Base-Backbone interact. energy: -1.732 local terms energy: -250.726093 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -872.222047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.222047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.446857 (E_RNA) where: Base-Base interactions energy: -618.201 where: short stacking energy: -262.186 Base-Backbone interact. energy: -3.049 local terms energy: -251.197457 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -68.935 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -830.093856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.093856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.209097 (E_RNA) where: Base-Base interactions energy: -591.539 where: short stacking energy: -253.662 Base-Backbone interact. energy: -0.479 local terms energy: -238.191027 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: 0.115 (S_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: 214 Temperature: 1.221429 Total energy: -798.213105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.213105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.444808 (E_RNA) where: Base-Base interactions energy: -567.908 where: short stacking energy: -249.469 Base-Backbone interact. energy: -0.677 local terms energy: -231.860441 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -74.742 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -757.383375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.383375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.030814 (E_RNA) where: Base-Base interactions energy: -546.397 where: short stacking energy: -234.913 Base-Backbone interact. energy: -0.915 local terms energy: -212.718641 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -59.733 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: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -697.230865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.230865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.641017 (E_RNA) where: Base-Base interactions energy: -501.984 where: short stacking energy: -215.824 Base-Backbone interact. energy: -1.268 local terms energy: -196.388536 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -57.319 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -949.308642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.308642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.700646 (E_RNA) where: Base-Base interactions energy: -661.830 where: short stacking energy: -290.665 Base-Backbone interact. energy: -1.710 local terms energy: -286.160576 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -80.235 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -922.590254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.590254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.764196 (E_RNA) where: Base-Base interactions energy: -646.706 where: short stacking energy: -276.653 Base-Backbone interact. energy: -1.590 local terms energy: -274.468806 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -45.950 tors. eta vs tors. theta energy: -76.283 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: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -882.476738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.476738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.824754 (E_RNA) where: Base-Base interactions energy: -607.587 where: short stacking energy: -283.621 Base-Backbone interact. energy: -2.496 local terms energy: -272.742073 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -72.453 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -849.557585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.557585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.660903 (E_RNA) where: Base-Base interactions energy: -603.243 where: short stacking energy: -261.643 Base-Backbone interact. energy: -1.257 local terms energy: -245.161048 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -64.885 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -859.180058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.180058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.466402 (E_RNA) where: Base-Base interactions energy: -618.729 where: short stacking energy: -278.115 Base-Backbone interact. energy: 2.523 local terms energy: -243.260386 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -69.001 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -798.523968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.523968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.318030 (E_RNA) where: Base-Base interactions energy: -570.095 where: short stacking energy: -243.814 Base-Backbone interact. energy: -2.784 local terms energy: -226.439511 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -63.300 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: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -801.057242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.057242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.389629 (E_RNA) where: Base-Base interactions energy: -574.873 where: short stacking energy: -252.773 Base-Backbone interact. energy: -1.132 local terms energy: -226.385343 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -70.062 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: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -736.691463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.691463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.364872 (E_RNA) where: Base-Base interactions energy: -533.414 where: short stacking energy: -233.381 Base-Backbone interact. energy: -1.502 local terms energy: -205.448539 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -62.297 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -956.325969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.325969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.904411 (E_RNA) where: Base-Base interactions energy: -665.987 where: short stacking energy: -303.733 Base-Backbone interact. energy: -2.835 local terms energy: -288.082463 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -59.823 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -80.724 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -916.684918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.684918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.756669 (E_RNA) where: Base-Base interactions energy: -641.195 where: short stacking energy: -292.263 Base-Backbone interact. energy: -2.741 local terms energy: -272.821080 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -79.357 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -882.278342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.278342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.429528 (E_RNA) where: Base-Base interactions energy: -617.271 where: short stacking energy: -272.647 Base-Backbone interact. energy: -0.916 local terms energy: -264.242925 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -72.333 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -825.076027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.076027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.688663 (E_RNA) where: Base-Base interactions energy: -588.811 where: short stacking energy: -238.474 Base-Backbone interact. energy: 1.683 local terms energy: -238.561550 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -69.235 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -849.375865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.375865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.740104 (E_RNA) where: Base-Base interactions energy: -611.792 where: short stacking energy: -260.974 Base-Backbone interact. energy: -1.989 local terms energy: -235.958664 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -72.011 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -768.390699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.390699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.704972 (E_RNA) where: Base-Base interactions energy: -551.288 where: short stacking energy: -230.108 Base-Backbone interact. energy: -3.164 local terms energy: -215.252975 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -60.282 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -782.790475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.790475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.677591 (E_RNA) where: Base-Base interactions energy: -546.681 where: short stacking energy: -232.336 Base-Backbone interact. energy: -1.450 local terms energy: -235.546665 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -65.090 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: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -676.562228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.562228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.863771 (E_RNA) where: Base-Base interactions energy: -486.312 where: short stacking energy: -206.156 Base-Backbone interact. energy: -2.401 local terms energy: -191.150832 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 3.302 (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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -947.913251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.913251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.933056 (E_RNA) where: Base-Base interactions energy: -683.520 where: short stacking energy: -290.792 Base-Backbone interact. energy: -3.647 local terms energy: -260.766786 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -78.393 Dist. restrs. and SS energy: 0.020 (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: 8 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -897.694847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.694847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.843853 (E_RNA) where: Base-Base interactions energy: -626.738 where: short stacking energy: -274.333 Base-Backbone interact. energy: 0.190 local terms energy: -271.295589 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -77.081 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -910.952339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.952339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.397601 (E_RNA) where: Base-Base interactions energy: -635.248 where: short stacking energy: -287.486 Base-Backbone interact. energy: -1.038 local terms energy: -275.110932 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -79.957 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -852.712765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.712765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.438189 (E_RNA) where: Base-Base interactions energy: -616.351 where: short stacking energy: -272.851 Base-Backbone interact. energy: 0.017 local terms energy: -237.104039 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -68.182 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: 6 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -827.688090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.688090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.567097 (E_RNA) where: Base-Base interactions energy: -594.659 where: short stacking energy: -245.843 Base-Backbone interact. energy: -2.686 local terms energy: -231.222034 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -60.965 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: 5 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -778.042205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.042205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.348503 (E_RNA) where: Base-Base interactions energy: -554.380 where: short stacking energy: -251.363 Base-Backbone interact. energy: -0.383 local terms energy: -225.585532 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -55.986 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -755.488149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.488149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.765940 (E_RNA) where: Base-Base interactions energy: -552.870 where: short stacking energy: -232.897 Base-Backbone interact. energy: -1.997 local terms energy: -201.899191 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -58.043 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: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -709.041417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.041417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.773146 (E_RNA) where: Base-Base interactions energy: -504.103 where: short stacking energy: -210.945 Base-Backbone interact. energy: -2.705 local terms energy: -204.964903 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -56.277 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -957.015244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.015244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.586372 (E_RNA) where: Base-Base interactions energy: -676.439 where: short stacking energy: -293.091 Base-Backbone interact. energy: -0.450 local terms energy: -280.697490 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -77.459 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: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -931.132611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.132611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.320643 (E_RNA) where: Base-Base interactions energy: -651.336 where: short stacking energy: -280.464 Base-Backbone interact. energy: -2.355 local terms energy: -277.629070 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -75.367 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: 4 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -866.640123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.640123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.129204 (E_RNA) where: Base-Base interactions energy: -621.911 where: short stacking energy: -265.681 Base-Backbone interact. energy: -0.202 local terms energy: -245.016360 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -65.022 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -868.168891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.168891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.466971 (E_RNA) where: Base-Base interactions energy: -612.220 where: short stacking energy: -265.531 Base-Backbone interact. energy: -0.630 local terms energy: -255.617251 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -78.399 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -816.714308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.714308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.546151 (E_RNA) where: Base-Base interactions energy: -594.982 where: short stacking energy: -245.828 Base-Backbone interact. energy: -1.126 local terms energy: -223.438132 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -64.067 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: 5 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -776.586160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.586160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.951141 (E_RNA) where: Base-Base interactions energy: -577.043 where: short stacking energy: -261.340 Base-Backbone interact. energy: -0.765 local terms energy: -200.143355 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -779.171560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.171560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.870989 (E_RNA) where: Base-Base interactions energy: -555.893 where: short stacking energy: -238.568 Base-Backbone interact. energy: -1.233 local terms energy: -223.745251 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -61.145 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: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -691.304579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.304579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.229944 (E_RNA) where: Base-Base interactions energy: -502.498 where: short stacking energy: -217.795 Base-Backbone interact. energy: -1.938 local terms energy: -189.794712 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -54.979 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -962.080426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.080426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.266775 (E_RNA) where: Base-Base interactions energy: -680.955 where: short stacking energy: -293.222 Base-Backbone interact. energy: -3.188 local terms energy: -278.123705 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -81.829 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -910.120740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.120740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.197098 (E_RNA) where: Base-Base interactions energy: -644.371 where: short stacking energy: -275.104 Base-Backbone interact. energy: -1.652 local terms energy: -264.174684 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -79.026 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -870.920692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.920692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.621084 (E_RNA) where: Base-Base interactions energy: -617.926 where: short stacking energy: -286.322 Base-Backbone interact. energy: 2.858 local terms energy: -256.552852 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -67.830 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: 2 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -847.319385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.319385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.809423 (E_RNA) where: Base-Base interactions energy: -594.728 where: short stacking energy: -263.493 Base-Backbone interact. energy: -1.206 local terms energy: -251.875772 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -68.642 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: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -799.390012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.390012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.548240 (E_RNA) where: Base-Base interactions energy: -565.815 where: short stacking energy: -243.529 Base-Backbone interact. energy: -0.355 local terms energy: -236.378197 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -66.853 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -819.890763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.890763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.156266 (E_RNA) where: Base-Base interactions energy: -590.572 where: short stacking energy: -257.326 Base-Backbone interact. energy: -0.518 local terms energy: -230.065950 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -69.610 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: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -792.150432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.150432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.955438 (E_RNA) where: Base-Base interactions energy: -543.133 where: short stacking energy: -249.771 Base-Backbone interact. energy: -0.788 local terms energy: -251.034616 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -62.881 Dist. restrs. and SS energy: 2.805 (S_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: 219 Temperature: 1.350000 Total energy: -681.909091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.909091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.825528 (E_RNA) where: Base-Base interactions energy: -493.830 where: short stacking energy: -198.339 Base-Backbone interact. energy: -1.683 local terms energy: -188.312572 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -47.530 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: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -949.576913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.576913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.947801 (E_RNA) where: Base-Base interactions energy: -664.930 where: short stacking energy: -299.093 Base-Backbone interact. energy: -1.875 local terms energy: -283.143711 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -60.871 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -81.207 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: 8 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -915.461262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.461262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.113944 (E_RNA) where: Base-Base interactions energy: -630.084 where: short stacking energy: -281.140 Base-Backbone interact. energy: -1.830 local terms energy: -284.200628 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -61.066 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -71.819 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: 2 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -870.476198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.476198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.963195 (E_RNA) where: Base-Base interactions energy: -611.335 where: short stacking energy: -269.549 Base-Backbone interact. energy: -1.607 local terms energy: -258.020358 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -71.231 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: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -858.420325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.420325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.915746 (E_RNA) where: Base-Base interactions energy: -611.811 where: short stacking energy: -281.499 Base-Backbone interact. energy: -0.970 local terms energy: -246.134130 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -67.571 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -828.454451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.454451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.872532 (E_RNA) where: Base-Base interactions energy: -590.154 where: short stacking energy: -261.945 Base-Backbone interact. energy: -0.406 local terms energy: -240.312914 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -70.265 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: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -788.570478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.570478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.242049 (E_RNA) where: Base-Base interactions energy: -550.494 where: short stacking energy: -239.208 Base-Backbone interact. energy: -0.451 local terms energy: -238.297051 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -64.491 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -755.312813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.312813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.672304 (E_RNA) where: Base-Base interactions energy: -527.944 where: short stacking energy: -222.188 Base-Backbone interact. energy: -0.470 local terms energy: -229.258221 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -57.272 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -686.341169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.341169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.129104 (E_RNA) where: Base-Base interactions energy: -491.118 where: short stacking energy: -207.047 Base-Backbone interact. energy: -1.462 local terms energy: -195.549104 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -52.735 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: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -951.637840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.637840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.977947 (E_RNA) where: Base-Base interactions energy: -677.727 where: short stacking energy: -316.016 Base-Backbone interact. energy: -0.111 local terms energy: -274.139811 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -81.283 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: 221 Temperature: 0.964286 Total energy: -892.509836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.509836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.686898 (E_RNA) where: Base-Base interactions energy: -628.432 where: short stacking energy: -267.245 Base-Backbone interact. energy: -1.428 local terms energy: -262.826910 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -75.002 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -868.294015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.294015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.845047 (E_RNA) where: Base-Base interactions energy: -618.406 where: short stacking energy: -269.209 Base-Backbone interact. energy: -0.381 local terms energy: -250.058515 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -69.191 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -864.399899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.399899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.878898 (E_RNA) where: Base-Base interactions energy: -615.756 where: short stacking energy: -271.438 Base-Backbone interact. energy: -1.227 local terms energy: -247.896049 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -69.605 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -818.444718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.444718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.480860 (E_RNA) where: Base-Base interactions energy: -590.086 where: short stacking energy: -258.120 Base-Backbone interact. energy: 3.284 local terms energy: -233.679464 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -71.241 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: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -810.389108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.389108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.631202 (E_RNA) where: Base-Base interactions energy: -580.796 where: short stacking energy: -253.050 Base-Backbone interact. energy: -1.016 local terms energy: -228.819529 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -66.117 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: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -773.926808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.926808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.605170 (E_RNA) where: Base-Base interactions energy: -554.288 where: short stacking energy: -240.520 Base-Backbone interact. energy: -0.914 local terms energy: -219.403116 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -61.807 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -691.135962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.135962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.892242 (E_RNA) where: Base-Base interactions energy: -485.303 where: short stacking energy: -214.080 Base-Backbone interact. energy: -1.143 local terms energy: -207.446315 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -956.062505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.062505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.321390 (E_RNA) where: Base-Base interactions energy: -690.671 where: short stacking energy: -311.358 Base-Backbone interact. energy: -0.775 local terms energy: -264.874558 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -80.800 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -915.671343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.671343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.253240 (E_RNA) where: Base-Base interactions energy: -658.277 where: short stacking energy: -286.502 Base-Backbone interact. energy: -1.562 local terms energy: -256.413746 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -79.458 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -873.043342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.043342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.551236 (E_RNA) where: Base-Base interactions energy: -614.113 where: short stacking energy: -278.174 Base-Backbone interact. energy: -1.057 local terms energy: -258.381242 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -71.419 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -866.588284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.588284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.900118 (E_RNA) where: Base-Base interactions energy: -602.065 where: short stacking energy: -273.980 Base-Backbone interact. energy: -0.484 local terms energy: -264.351166 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -70.137 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -830.506071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.506071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.933173 (E_RNA) where: Base-Base interactions energy: -600.491 where: short stacking energy: -262.676 Base-Backbone interact. energy: 1.619 local terms energy: -233.061074 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -74.522 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: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -810.123763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.123763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.751387 (E_RNA) where: Base-Base interactions energy: -586.774 where: short stacking energy: -249.991 Base-Backbone interact. energy: -1.116 local terms energy: -222.861631 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -68.272 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -772.897359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.897359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.815190 (E_RNA) where: Base-Base interactions energy: -557.908 where: short stacking energy: -254.602 Base-Backbone interact. energy: -1.157 local terms energy: -214.749665 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -62.431 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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -710.120661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.120661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.758797 (E_RNA) where: Base-Base interactions energy: -504.229 where: short stacking energy: -212.358 Base-Backbone interact. energy: -2.124 local terms energy: -204.404956 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -52.780 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: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -947.421994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.421994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.680750 (E_RNA) where: Base-Base interactions energy: -663.185 where: short stacking energy: -286.222 Base-Backbone interact. energy: -1.536 local terms energy: -282.959604 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -84.105 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -906.498043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.498043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.232096 (E_RNA) where: Base-Base interactions energy: -645.847 where: short stacking energy: -291.995 Base-Backbone interact. energy: -0.017 local terms energy: -261.367517 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -79.442 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: 2 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -882.713639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.713639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.834937 (E_RNA) where: Base-Base interactions energy: -625.200 where: short stacking energy: -276.348 Base-Backbone interact. energy: -2.162 local terms energy: -255.472861 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -73.646 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -843.331548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.331548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.763599 (E_RNA) where: Base-Base interactions energy: -616.838 where: short stacking energy: -262.295 Base-Backbone interact. energy: -2.388 local terms energy: -224.537888 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -63.484 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: 1 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -829.025528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.025528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.646842 (E_RNA) where: Base-Base interactions energy: -601.484 where: short stacking energy: -264.000 Base-Backbone interact. energy: 1.712 local terms energy: -230.874451 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -73.180 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: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -791.310176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.310176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.759925 (E_RNA) where: Base-Base interactions energy: -573.132 where: short stacking energy: -247.879 Base-Backbone interact. energy: -1.873 local terms energy: -216.755110 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -62.274 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -739.777709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.777709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.424837 (E_RNA) where: Base-Base interactions energy: -517.538 where: short stacking energy: -232.405 Base-Backbone interact. energy: 0.319 local terms energy: -223.206129 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -63.007 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -708.858574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.858574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.839630 (E_RNA) where: Base-Base interactions energy: -518.277 where: short stacking energy: -217.031 Base-Backbone interact. energy: 1.477 local terms energy: -193.039762 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -58.958 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -938.004543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.004543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.346165 (E_RNA) where: Base-Base interactions energy: -655.098 where: short stacking energy: -282.570 Base-Backbone interact. energy: -1.613 local terms energy: -281.635106 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -81.919 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -919.624035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.624035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.785876 (E_RNA) where: Base-Base interactions energy: -649.736 where: short stacking energy: -289.533 Base-Backbone interact. energy: -0.945 local terms energy: -269.105578 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -82.625 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: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -876.645388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.645388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.107751 (E_RNA) where: Base-Base interactions energy: -609.431 where: short stacking energy: -261.456 Base-Backbone interact. energy: -1.124 local terms energy: -266.552383 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -73.454 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -827.969509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.969509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.879253 (E_RNA) where: Base-Base interactions energy: -601.902 where: short stacking energy: -263.605 Base-Backbone interact. energy: -0.440 local terms energy: -226.537169 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -64.329 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: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -810.062443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.062443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.512551 (E_RNA) where: Base-Base interactions energy: -583.723 where: short stacking energy: -251.176 Base-Backbone interact. energy: -0.962 local terms energy: -225.827348 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -57.358 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -798.427928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.427928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.605300 (E_RNA) where: Base-Base interactions energy: -577.363 where: short stacking energy: -249.715 Base-Backbone interact. energy: -1.266 local terms energy: -222.976626 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -66.599 Dist. restrs. and SS energy: 3.177 (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: 3 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -740.565256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.565256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.574721 (E_RNA) where: Base-Base interactions energy: -538.163 where: short stacking energy: -246.412 Base-Backbone interact. energy: -0.433 local terms energy: -202.978463 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -750.521617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.521617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.841277 (E_RNA) where: Base-Base interactions energy: -533.232 where: short stacking energy: -230.956 Base-Backbone interact. energy: -0.847 local terms energy: -217.762109 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -64.421 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: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -932.158453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.158453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.669668 (E_RNA) where: Base-Base interactions energy: -667.039 where: short stacking energy: -286.020 Base-Backbone interact. energy: -2.398 local terms energy: -263.232893 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -77.248 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -914.457694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.457694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.779941 (E_RNA) where: Base-Base interactions energy: -634.293 where: short stacking energy: -287.444 Base-Backbone interact. energy: -0.960 local terms energy: -279.526945 where: bonds (distance) C4'-P energy: -52.974 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -80.241 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -872.510022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.510022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.852800 (E_RNA) where: Base-Base interactions energy: -608.616 where: short stacking energy: -275.021 Base-Backbone interact. energy: -1.008 local terms energy: -263.228045 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -42.120 tors. eta vs tors. theta energy: -72.869 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -841.106994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.106994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.325477 (E_RNA) where: Base-Base interactions energy: -595.289 where: short stacking energy: -254.985 Base-Backbone interact. energy: -1.044 local terms energy: -245.992754 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -62.377 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -827.806879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.806879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.638018 (E_RNA) where: Base-Base interactions energy: -592.300 where: short stacking energy: -269.743 Base-Backbone interact. energy: 1.655 local terms energy: -237.992962 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -75.250 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: 225 Temperature: 1.221429 Total energy: -747.665557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.665557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.636065 (E_RNA) where: Base-Base interactions energy: -539.344 where: short stacking energy: -242.089 Base-Backbone interact. energy: 0.069 local terms energy: -209.360648 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -796.539769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.539769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.128056 (E_RNA) where: Base-Base interactions energy: -569.985 where: short stacking energy: -250.400 Base-Backbone interact. energy: -1.377 local terms energy: -225.766057 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -66.781 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: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -785.221551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.221551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.781630 (E_RNA) where: Base-Base interactions energy: -557.341 where: short stacking energy: -238.474 Base-Backbone interact. energy: -2.251 local terms energy: -227.190265 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -68.905 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -920.553338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.553338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.948570 (E_RNA) where: Base-Base interactions energy: -634.729 where: short stacking energy: -280.534 Base-Backbone interact. energy: -1.648 local terms energy: -284.571575 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -58.815 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -76.430 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: 7 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -930.654003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.654003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.905060 (E_RNA) where: Base-Base interactions energy: -655.105 where: short stacking energy: -284.237 Base-Backbone interact. energy: -1.231 local terms energy: -274.569362 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -61.606 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -82.630 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -866.860335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.860335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.392824 (E_RNA) where: Base-Base interactions energy: -615.151 where: short stacking energy: -267.364 Base-Backbone interact. energy: -0.033 local terms energy: -252.209067 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -56.809 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -68.901 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: 4 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -846.193916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.193916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.755885 (E_RNA) where: Base-Base interactions energy: -604.674 where: short stacking energy: -262.431 Base-Backbone interact. energy: -2.497 local terms energy: -239.584821 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -71.115 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -830.597580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.597580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.412930 (E_RNA) where: Base-Base interactions energy: -588.905 where: short stacking energy: -265.363 Base-Backbone interact. energy: -1.585 local terms energy: -240.923456 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -75.970 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: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -754.556852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.556852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.758680 (E_RNA) where: Base-Base interactions energy: -533.920 where: short stacking energy: -232.837 Base-Backbone interact. energy: -0.636 local terms energy: -222.201818 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -51.815 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: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -815.536311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.536311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.444629 (E_RNA) where: Base-Base interactions energy: -587.604 where: short stacking energy: -254.663 Base-Backbone interact. energy: 2.363 local terms energy: -231.203636 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -69.360 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: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -763.507387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.507387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.687922 (E_RNA) where: Base-Base interactions energy: -545.063 where: short stacking energy: -244.402 Base-Backbone interact. energy: -1.050 local terms energy: -218.574212 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -63.209 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -921.175718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.175718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.731125 (E_RNA) where: Base-Base interactions energy: -646.661 where: short stacking energy: -287.944 Base-Backbone interact. energy: -1.049 local terms energy: -274.021090 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -80.208 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: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -923.594114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.594114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.758235 (E_RNA) where: Base-Base interactions energy: -654.583 where: short stacking energy: -287.520 Base-Backbone interact. energy: -0.283 local terms energy: -268.891613 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -77.517 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -929.542331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.542331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.007101 (E_RNA) where: Base-Base interactions energy: -673.162 where: short stacking energy: -303.336 Base-Backbone interact. energy: -0.421 local terms energy: -256.423776 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -80.675 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -854.423455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.423455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.902771 (E_RNA) where: Base-Base interactions energy: -601.086 where: short stacking energy: -265.955 Base-Backbone interact. energy: -0.705 local terms energy: -253.111462 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -72.770 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -818.597780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.597780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.926119 (E_RNA) where: Base-Base interactions energy: -591.082 where: short stacking energy: -259.075 Base-Backbone interact. energy: 0.907 local terms energy: -229.751175 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -70.138 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: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -814.427510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.427510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.078165 (E_RNA) where: Base-Base interactions energy: -594.277 where: short stacking energy: -248.975 Base-Backbone interact. energy: -0.947 local terms energy: -219.854065 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -67.395 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -711.333241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.333241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.582544 (E_RNA) where: Base-Base interactions energy: -500.445 where: short stacking energy: -212.840 Base-Backbone interact. energy: -0.099 local terms energy: -212.038275 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -753.755669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.755669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.476713 (E_RNA) where: Base-Base interactions energy: -527.264 where: short stacking energy: -224.314 Base-Backbone interact. energy: 0.491 local terms energy: -229.703583 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -66.100 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: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -922.107538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.107538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.652805 (E_RNA) where: Base-Base interactions energy: -639.002 where: short stacking energy: -281.634 Base-Backbone interact. energy: -0.237 local terms energy: -283.413161 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -77.385 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: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -910.107857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.107857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.553892 (E_RNA) where: Base-Base interactions energy: -640.801 where: short stacking energy: -286.302 Base-Backbone interact. energy: -0.350 local terms energy: -269.402444 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -76.455 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: 7 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -913.500779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.500779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.656520 (E_RNA) where: Base-Base interactions energy: -648.491 where: short stacking energy: -290.069 Base-Backbone interact. energy: -1.589 local terms energy: -263.576130 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -81.345 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -859.617031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.617031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.078333 (E_RNA) where: Base-Base interactions energy: -611.462 where: short stacking energy: -259.728 Base-Backbone interact. energy: -0.676 local terms energy: -247.940132 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -65.300 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -809.367251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.367251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.480299 (E_RNA) where: Base-Base interactions energy: -588.003 where: short stacking energy: -253.701 Base-Backbone interact. energy: -0.171 local terms energy: -223.306913 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -69.125 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: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -824.299997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.299997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.031671 (E_RNA) where: Base-Base interactions energy: -587.341 where: short stacking energy: -262.577 Base-Backbone interact. energy: 0.612 local terms energy: -238.303347 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -68.442 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: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -753.517502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.517502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.856446 (E_RNA) where: Base-Base interactions energy: -522.853 where: short stacking energy: -226.291 Base-Backbone interact. energy: 2.575 local terms energy: -234.578328 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -51.847 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: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -689.633453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.633453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.416222 (E_RNA) where: Base-Base interactions energy: -500.875 where: short stacking energy: -227.117 Base-Backbone interact. energy: -1.439 local terms energy: -189.102656 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -934.544706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.544706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.819304 (E_RNA) where: Base-Base interactions energy: -674.695 where: short stacking energy: -300.131 Base-Backbone interact. energy: -1.627 local terms energy: -258.497664 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -79.897 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: 7 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -923.243394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.243394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.762688 (E_RNA) where: Base-Base interactions energy: -648.761 where: short stacking energy: -290.312 Base-Backbone interact. energy: -0.943 local terms energy: -274.058449 where: bonds (distance) C4'-P energy: -54.374 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -83.291 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: 2 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -877.106158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.106158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.370927 (E_RNA) where: Base-Base interactions energy: -620.628 where: short stacking energy: -282.491 Base-Backbone interact. energy: -0.561 local terms energy: -256.181898 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -71.851 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -857.607854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.607854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.925768 (E_RNA) where: Base-Base interactions energy: -613.439 where: short stacking energy: -267.904 Base-Backbone interact. energy: -1.261 local terms energy: -243.225793 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -64.866 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -824.143559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.143559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.678797 (E_RNA) where: Base-Base interactions energy: -586.519 where: short stacking energy: -254.907 Base-Backbone interact. energy: -0.793 local terms energy: -238.366815 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -71.767 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -789.293850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.293850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.973198 (E_RNA) where: Base-Base interactions energy: -551.433 where: short stacking energy: -249.672 Base-Backbone interact. energy: -0.668 local terms energy: -237.871880 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -65.671 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: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -722.492811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.492811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.298347 (E_RNA) where: Base-Base interactions energy: -520.451 where: short stacking energy: -216.381 Base-Backbone interact. energy: -1.212 local terms energy: -203.635320 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -719.610380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.610380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.603733 (E_RNA) where: Base-Base interactions energy: -527.851 where: short stacking energy: -229.943 Base-Backbone interact. energy: -0.477 local terms energy: -193.275059 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -55.480 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: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -931.291666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.291666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.649745 (E_RNA) where: Base-Base interactions energy: -661.666 where: short stacking energy: -279.974 Base-Backbone interact. energy: -1.053 local terms energy: -268.930461 where: bonds (distance) C4'-P energy: -55.210 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -80.529 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -924.264980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.264980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.533430 (E_RNA) where: Base-Base interactions energy: -662.377 where: short stacking energy: -308.798 Base-Backbone interact. energy: -2.104 local terms energy: -260.053113 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -77.713 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: 2 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -896.098084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.098084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.376659 (E_RNA) where: Base-Base interactions energy: -637.066 where: short stacking energy: -275.968 Base-Backbone interact. energy: -0.631 local terms energy: -258.680323 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -79.827 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -859.972581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.972581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.241262 (E_RNA) where: Base-Base interactions energy: -600.294 where: short stacking energy: -262.282 Base-Backbone interact. energy: -2.769 local terms energy: -257.179155 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -69.146 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: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -822.872792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.872792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.618709 (E_RNA) where: Base-Base interactions energy: -584.520 where: short stacking energy: -246.677 Base-Backbone interact. energy: -1.160 local terms energy: -237.938684 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -66.891 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: 5 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -795.207379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.207379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.748619 (E_RNA) where: Base-Base interactions energy: -560.374 where: short stacking energy: -250.364 Base-Backbone interact. energy: -0.208 local terms energy: -235.166992 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -65.495 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: 3 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -731.823918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.823918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.331572 (E_RNA) where: Base-Base interactions energy: -535.303 where: short stacking energy: -233.344 Base-Backbone interact. energy: -1.080 local terms energy: -197.948158 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -728.438342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.438342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.850001 (E_RNA) where: Base-Base interactions energy: -506.873 where: short stacking energy: -222.352 Base-Backbone interact. energy: 0.773 local terms energy: -224.750708 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -51.251 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: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -943.833233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.833233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.603554 (E_RNA) where: Base-Base interactions energy: -670.522 where: short stacking energy: -294.859 Base-Backbone interact. energy: -0.461 local terms energy: -273.620107 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -65.180 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -79.925 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -906.728943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.728943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.341521 (E_RNA) where: Base-Base interactions energy: -633.740 where: short stacking energy: -281.888 Base-Backbone interact. energy: -1.011 local terms energy: -272.591016 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -77.817 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: 7 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -913.994486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.994486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.147440 (E_RNA) where: Base-Base interactions energy: -654.867 where: short stacking energy: -295.366 Base-Backbone interact. energy: -1.074 local terms energy: -258.207053 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -79.602 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -847.174248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.174248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.223278 (E_RNA) where: Base-Base interactions energy: -598.095 where: short stacking energy: -252.299 Base-Backbone interact. energy: -2.623 local terms energy: -247.505077 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -69.174 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -798.991929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.991929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.761153 (E_RNA) where: Base-Base interactions energy: -566.686 where: short stacking energy: -237.414 Base-Backbone interact. energy: -2.427 local terms energy: -230.648795 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -58.983 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -782.810753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.810753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.355170 (E_RNA) where: Base-Base interactions energy: -563.359 where: short stacking energy: -242.998 Base-Backbone interact. energy: -0.421 local terms energy: -219.574572 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -64.640 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: 3 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -736.762557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.762557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.942395 (E_RNA) where: Base-Base interactions energy: -517.197 where: short stacking energy: -231.822 Base-Backbone interact. energy: -2.184 local terms energy: -218.560766 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -741.192690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.192690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.562455 (E_RNA) where: Base-Base interactions energy: -526.179 where: short stacking energy: -237.613 Base-Backbone interact. energy: -1.005 local terms energy: -217.378281 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -63.765 Dist. restrs. and SS energy: 3.370 (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: 232 Temperature: 0.900000 Total energy: -943.583036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.583036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.795643 (E_RNA) where: Base-Base interactions energy: -665.109 where: short stacking energy: -296.014 Base-Backbone interact. energy: -0.645 local terms energy: -278.041287 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -81.285 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: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -928.131685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.131685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.179888 (E_RNA) where: Base-Base interactions energy: -646.196 where: short stacking energy: -286.326 Base-Backbone interact. energy: -0.584 local terms energy: -282.400272 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -81.938 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: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -911.985408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.985408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.141610 (E_RNA) where: Base-Base interactions energy: -637.986 where: short stacking energy: -296.530 Base-Backbone interact. energy: -2.865 local terms energy: -271.291143 where: bonds (distance) C4'-P energy: -54.285 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -76.151 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -831.593800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.593800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.441311 (E_RNA) where: Base-Base interactions energy: -590.369 where: short stacking energy: -245.434 Base-Backbone interact. energy: -1.176 local terms energy: -241.896034 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -64.865 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -815.083745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.083745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.724529 (E_RNA) where: Base-Base interactions energy: -569.755 where: short stacking energy: -234.158 Base-Backbone interact. energy: -1.027 local terms energy: -244.942823 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -66.239 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: 5 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -784.447206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.447206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.334156 (E_RNA) where: Base-Base interactions energy: -565.560 where: short stacking energy: -244.071 Base-Backbone interact. energy: 0.192 local terms energy: -219.966489 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -62.121 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -722.641635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.641635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.443403 (E_RNA) where: Base-Base interactions energy: -519.881 where: short stacking energy: -233.705 Base-Backbone interact. energy: -1.341 local terms energy: -205.221341 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -698.298589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.298589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.736288 (E_RNA) where: Base-Base interactions energy: -526.893 where: short stacking energy: -212.989 Base-Backbone interact. energy: -1.852 local terms energy: -170.991631 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.470 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: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -917.696295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.696295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.822696 (E_RNA) where: Base-Base interactions energy: -653.232 where: short stacking energy: -284.685 Base-Backbone interact. energy: -0.069 local terms energy: -264.521728 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -78.118 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -926.362070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.362070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.796543 (E_RNA) where: Base-Base interactions energy: -660.177 where: short stacking energy: -311.127 Base-Backbone interact. energy: -0.874 local terms energy: -265.744896 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -81.376 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -897.459441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.459441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.000136 (E_RNA) where: Base-Base interactions energy: -630.627 where: short stacking energy: -291.947 Base-Backbone interact. energy: -0.231 local terms energy: -267.142209 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -82.099 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: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -851.813881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.813881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.253621 (E_RNA) where: Base-Base interactions energy: -611.058 where: short stacking energy: -263.075 Base-Backbone interact. energy: 1.349 local terms energy: -242.544592 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -72.487 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -802.525686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.525686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.958008 (E_RNA) where: Base-Base interactions energy: -580.272 where: short stacking energy: -256.643 Base-Backbone interact. energy: 0.746 local terms energy: -224.432338 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -60.866 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: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -812.925066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.925066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.685640 (E_RNA) where: Base-Base interactions energy: -565.104 where: short stacking energy: -248.356 Base-Backbone interact. energy: 0.127 local terms energy: -248.708531 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -71.334 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -744.466345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.466345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.781097 (E_RNA) where: Base-Base interactions energy: -525.823 where: short stacking energy: -246.456 Base-Backbone interact. energy: -1.161 local terms energy: -221.796592 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -57.100 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -668.246105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.246105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.701289 (E_RNA) where: Base-Base interactions energy: -501.558 where: short stacking energy: -210.634 Base-Backbone interact. energy: 3.137 local terms energy: -172.280255 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -924.528492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.528492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.851027 (E_RNA) where: Base-Base interactions energy: -661.501 where: short stacking energy: -289.933 Base-Backbone interact. energy: -1.975 local terms energy: -261.375131 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -78.748 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: 2 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -906.902877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.902877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.343802 (E_RNA) where: Base-Base interactions energy: -637.481 where: short stacking energy: -281.760 Base-Backbone interact. energy: -1.210 local terms energy: -268.653322 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -76.769 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -897.348349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.348349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.817728 (E_RNA) where: Base-Base interactions energy: -637.478 where: short stacking energy: -293.459 Base-Backbone interact. energy: -0.693 local terms energy: -259.647277 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -73.810 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: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -857.697898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.697898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.974636 (E_RNA) where: Base-Base interactions energy: -599.643 where: short stacking energy: -260.384 Base-Backbone interact. energy: -1.794 local terms energy: -256.538236 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -69.405 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -846.919168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.919168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.194656 (E_RNA) where: Base-Base interactions energy: -601.933 where: short stacking energy: -257.579 Base-Backbone interact. energy: -0.640 local terms energy: -244.621108 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -72.720 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: 4 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -793.505118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.505118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.577150 (E_RNA) where: Base-Base interactions energy: -550.448 where: short stacking energy: -246.155 Base-Backbone interact. energy: -1.623 local terms energy: -242.505620 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -66.871 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -714.517865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.517865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.066842 (E_RNA) where: Base-Base interactions energy: -511.273 where: short stacking energy: -224.702 Base-Backbone interact. energy: -0.338 local terms energy: -205.456371 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -59.479 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -707.274811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.274811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.565765 (E_RNA) where: Base-Base interactions energy: -516.630 where: short stacking energy: -216.890 Base-Backbone interact. energy: -0.406 local terms energy: -191.528917 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -52.844 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: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -948.400093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.400093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.790110 (E_RNA) where: Base-Base interactions energy: -659.924 where: short stacking energy: -290.286 Base-Backbone interact. energy: -1.882 local terms energy: -286.983910 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -44.824 tors. eta vs tors. theta energy: -80.966 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -915.400251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.400251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.898961 (E_RNA) where: Base-Base interactions energy: -640.960 where: short stacking energy: -290.314 Base-Backbone interact. energy: -0.043 local terms energy: -274.895519 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -77.682 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: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -901.521206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.521206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.806113 (E_RNA) where: Base-Base interactions energy: -637.154 where: short stacking energy: -287.512 Base-Backbone interact. energy: -0.487 local terms energy: -264.164869 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -71.105 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: 235 Temperature: 1.092857 Total energy: -857.225304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.225304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.503415 (E_RNA) where: Base-Base interactions energy: -612.905 where: short stacking energy: -269.307 Base-Backbone interact. energy: -0.772 local terms energy: -243.825959 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -67.726 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: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -837.241889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.241889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.710944 (E_RNA) where: Base-Base interactions energy: -602.008 where: short stacking energy: -270.732 Base-Backbone interact. energy: -0.780 local terms energy: -234.922844 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -71.184 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -802.856632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.856632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.322225 (E_RNA) where: Base-Base interactions energy: -583.382 where: short stacking energy: -257.749 Base-Backbone interact. energy: -0.670 local terms energy: -221.270094 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -73.358 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -754.397397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.397397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.414725 (E_RNA) where: Base-Base interactions energy: -525.400 where: short stacking energy: -226.370 Base-Backbone interact. energy: -0.880 local terms energy: -230.135102 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -711.273173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.273173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.940669 (E_RNA) where: Base-Base interactions energy: -511.089 where: short stacking energy: -221.118 Base-Backbone interact. energy: -1.081 local terms energy: -200.770336 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -939.460229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.460229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.101741 (E_RNA) where: Base-Base interactions energy: -655.723 where: short stacking energy: -299.393 Base-Backbone interact. energy: 0.372 local terms energy: -284.750702 where: bonds (distance) C4'-P energy: -55.978 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -44.287 tors. eta vs tors. theta energy: -80.604 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -919.652154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.652154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.866255 (E_RNA) where: Base-Base interactions energy: -651.334 where: short stacking energy: -302.592 Base-Backbone interact. energy: -0.892 local terms energy: -267.640566 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -82.534 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: 7 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -891.308415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.308415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.248319 (E_RNA) where: Base-Base interactions energy: -624.671 where: short stacking energy: -285.945 Base-Backbone interact. energy: -0.657 local terms energy: -266.920151 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -76.737 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -862.295118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.295118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.608970 (E_RNA) where: Base-Base interactions energy: -620.591 where: short stacking energy: -274.487 Base-Backbone interact. energy: -0.305 local terms energy: -241.713168 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -67.701 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: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -850.875958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.875958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.908095 (E_RNA) where: Base-Base interactions energy: -612.030 where: short stacking energy: -270.588 Base-Backbone interact. energy: 2.545 local terms energy: -242.423065 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -66.864 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: 4 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -802.105140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.105140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.355398 (E_RNA) where: Base-Base interactions energy: -591.175 where: short stacking energy: -246.542 Base-Backbone interact. energy: -0.729 local terms energy: -215.451532 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -71.024 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -727.625239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.625239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.348926 (E_RNA) where: Base-Base interactions energy: -528.890 where: short stacking energy: -222.528 Base-Backbone interact. energy: 0.886 local terms energy: -202.345269 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -681.902505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.902505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.554688 (E_RNA) where: Base-Base interactions energy: -491.897 where: short stacking energy: -230.655 Base-Backbone interact. energy: -1.345 local terms energy: -193.312457 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -55.182 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -931.132797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.132797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.280846 (E_RNA) where: Base-Base interactions energy: -657.189 where: short stacking energy: -289.686 Base-Backbone interact. energy: 0.682 local terms energy: -274.773509 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -60.787 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -78.278 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -906.801074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.801074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.253259 (E_RNA) where: Base-Base interactions energy: -639.904 where: short stacking energy: -279.089 Base-Backbone interact. energy: -2.680 local terms energy: -264.669365 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -76.975 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -886.583084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.583084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.884355 (E_RNA) where: Base-Base interactions energy: -624.942 where: short stacking energy: -277.869 Base-Backbone interact. energy: -0.920 local terms energy: -261.022038 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -69.560 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: 1 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -849.430349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.430349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.666209 (E_RNA) where: Base-Base interactions energy: -612.499 where: short stacking energy: -275.474 Base-Backbone interact. energy: -0.568 local terms energy: -236.600089 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -71.842 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -840.282004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.282004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.603237 (E_RNA) where: Base-Base interactions energy: -603.255 where: short stacking energy: -261.379 Base-Backbone interact. energy: -0.470 local terms energy: -236.878300 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -54.488 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -59.535 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -814.949352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.949352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.341576 (E_RNA) where: Base-Base interactions energy: -574.992 where: short stacking energy: -262.470 Base-Backbone interact. energy: -0.109 local terms energy: -240.241005 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -70.383 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -743.901229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.901229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.026761 (E_RNA) where: Base-Base interactions energy: -527.084 where: short stacking energy: -229.491 Base-Backbone interact. energy: -1.594 local terms energy: -216.348455 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -58.703 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -699.211653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.211653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.318667 (E_RNA) where: Base-Base interactions energy: -499.810 where: short stacking energy: -214.484 Base-Backbone interact. energy: -1.715 local terms energy: -201.794465 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -936.552094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.552094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.983386 (E_RNA) where: Base-Base interactions energy: -662.275 where: short stacking energy: -295.605 Base-Backbone interact. energy: -1.084 local terms energy: -273.624066 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -61.723 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -77.748 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -913.452859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.452859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.945323 (E_RNA) where: Base-Base interactions energy: -652.063 where: short stacking energy: -291.172 Base-Backbone interact. energy: -0.446 local terms energy: -261.435573 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -80.897 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -907.954745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.954745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.182275 (E_RNA) where: Base-Base interactions energy: -647.085 where: short stacking energy: -292.007 Base-Backbone interact. energy: -1.401 local terms energy: -259.696483 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -74.819 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: 1 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -829.090299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.090299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.614225 (E_RNA) where: Base-Base interactions energy: -583.242 where: short stacking energy: -257.945 Base-Backbone interact. energy: -1.887 local terms energy: -244.485507 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -43.867 tors. eta vs tors. theta energy: -62.218 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: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -823.329910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.329910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.294248 (E_RNA) where: Base-Base interactions energy: -604.553 where: short stacking energy: -253.771 Base-Backbone interact. energy: -0.597 local terms energy: -219.144504 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -66.321 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: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -798.366171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.366171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.087936 (E_RNA) where: Base-Base interactions energy: -562.454 where: short stacking energy: -254.122 Base-Backbone interact. energy: 0.951 local terms energy: -238.584630 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -73.948 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -720.391884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.391884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.330080 (E_RNA) where: Base-Base interactions energy: -503.489 where: short stacking energy: -220.293 Base-Backbone interact. energy: -2.018 local terms energy: -218.822998 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -56.506 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -712.548371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.548371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.145191 (E_RNA) where: Base-Base interactions energy: -530.400 where: short stacking energy: -225.516 Base-Backbone interact. energy: -1.732 local terms energy: -182.012807 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -57.396 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: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -924.940415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.940415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.224313 (E_RNA) where: Base-Base interactions energy: -654.410 where: short stacking energy: -290.502 Base-Backbone interact. energy: -1.989 local terms energy: -268.825211 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -57.534 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -77.712 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: 2 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -901.948667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.948667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.275238 (E_RNA) where: Base-Base interactions energy: -638.496 where: short stacking energy: -280.240 Base-Backbone interact. energy: -1.110 local terms energy: -262.669799 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -79.347 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -893.423616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.423616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.653062 (E_RNA) where: Base-Base interactions energy: -625.844 where: short stacking energy: -272.138 Base-Backbone interact. energy: -0.175 local terms energy: -267.633280 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -77.227 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: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -869.258930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.258930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.137893 (E_RNA) where: Base-Base interactions energy: -603.584 where: short stacking energy: -267.534 Base-Backbone interact. energy: -0.822 local terms energy: -265.732069 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -70.963 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: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -829.613891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.613891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.063251 (E_RNA) where: Base-Base interactions energy: -576.293 where: short stacking energy: -258.703 Base-Backbone interact. energy: -0.143 local terms energy: -254.628080 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -75.158 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: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -793.568028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.568028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.701202 (E_RNA) where: Base-Base interactions energy: -547.599 where: short stacking energy: -252.379 Base-Backbone interact. energy: -0.266 local terms energy: -246.836427 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -70.914 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -730.062555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.062555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.013902 (E_RNA) where: Base-Base interactions energy: -538.978 where: short stacking energy: -237.684 Base-Backbone interact. energy: -0.766 local terms energy: -192.269618 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -58.334 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -718.776358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.776358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.142381 (E_RNA) where: Base-Base interactions energy: -538.799 where: short stacking energy: -232.564 Base-Backbone interact. energy: -0.268 local terms energy: -181.075907 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -930.641139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.641139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.921868 (E_RNA) where: Base-Base interactions energy: -650.656 where: short stacking energy: -275.132 Base-Backbone interact. energy: -0.534 local terms energy: -279.732153 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -77.726 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: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -908.742488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.742488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.166168 (E_RNA) where: Base-Base interactions energy: -638.711 where: short stacking energy: -292.732 Base-Backbone interact. energy: -1.470 local terms energy: -268.985274 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -73.797 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -900.479516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.479516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.637127 (E_RNA) where: Base-Base interactions energy: -648.907 where: short stacking energy: -281.133 Base-Backbone interact. energy: 1.209 local terms energy: -252.938889 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -78.753 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -864.712261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.712261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.344544 (E_RNA) where: Base-Base interactions energy: -617.948 where: short stacking energy: -267.046 Base-Backbone interact. energy: -2.916 local terms energy: -244.480505 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -69.795 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: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -846.515726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.515726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.981268 (E_RNA) where: Base-Base interactions energy: -602.448 where: short stacking energy: -272.082 Base-Backbone interact. energy: -0.577 local terms energy: -244.956382 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -75.163 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: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -789.436960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.436960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.677489 (E_RNA) where: Base-Base interactions energy: -554.319 where: short stacking energy: -260.944 Base-Backbone interact. energy: -0.224 local terms energy: -236.134330 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -72.375 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: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -745.230773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.230773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.530705 (E_RNA) where: Base-Base interactions energy: -527.617 where: short stacking energy: -237.062 Base-Backbone interact. energy: 1.300 local terms energy: -220.214436 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -56.995 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: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -731.197307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.197307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.012127 (E_RNA) where: Base-Base interactions energy: -540.310 where: short stacking energy: -220.502 Base-Backbone interact. energy: 0.351 local terms energy: -193.052782 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -60.126 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -923.356876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.356876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.802674 (E_RNA) where: Base-Base interactions energy: -654.031 where: short stacking energy: -282.421 Base-Backbone interact. energy: -2.584 local terms energy: -267.187650 where: bonds (distance) C4'-P energy: -54.063 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -57.470 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -76.010 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: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -928.409621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.409621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.409473 (E_RNA) where: Base-Base interactions energy: -656.485 where: short stacking energy: -287.354 Base-Backbone interact. energy: -0.017 local terms energy: -272.908197 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -78.814 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: 8 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -879.658916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.658916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.776625 (E_RNA) where: Base-Base interactions energy: -615.516 where: short stacking energy: -273.048 Base-Backbone interact. energy: 2.915 local terms energy: -267.174760 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -75.303 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: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -819.440031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.440031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.918559 (E_RNA) where: Base-Base interactions energy: -583.191 where: short stacking energy: -258.146 Base-Backbone interact. energy: -0.291 local terms energy: -238.436141 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -68.960 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -850.492057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.492057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.751879 (E_RNA) where: Base-Base interactions energy: -604.383 where: short stacking energy: -258.029 Base-Backbone interact. energy: -2.476 local terms energy: -243.893362 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -64.749 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -794.266085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.266085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.795262 (E_RNA) where: Base-Base interactions energy: -557.392 where: short stacking energy: -243.141 Base-Backbone interact. energy: -0.461 local terms energy: -236.941653 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -61.558 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: 3 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -739.092579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.092579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.213729 (E_RNA) where: Base-Base interactions energy: -518.727 where: short stacking energy: -224.776 Base-Backbone interact. energy: 0.458 local terms energy: -221.945208 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -56.119 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: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -730.090862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.090862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.640626 (E_RNA) where: Base-Base interactions energy: -516.934 where: short stacking energy: -228.698 Base-Backbone interact. energy: -0.946 local terms energy: -214.760482 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -62.686 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -937.378251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.378251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.560403 (E_RNA) where: Base-Base interactions energy: -666.819 where: short stacking energy: -294.738 Base-Backbone interact. energy: 0.915 local terms energy: -271.656876 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -72.983 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: 242 Temperature: 0.964286 Total energy: -907.367129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.367129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.413712 (E_RNA) where: Base-Base interactions energy: -634.870 where: short stacking energy: -284.068 Base-Backbone interact. energy: -0.044 local terms energy: -272.499607 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -81.503 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -893.459226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.459226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.650709 (E_RNA) where: Base-Base interactions energy: -633.808 where: short stacking energy: -281.176 Base-Backbone interact. energy: 2.282 local terms energy: -262.124816 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -77.733 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -843.834957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.834957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.263975 (E_RNA) where: Base-Base interactions energy: -589.091 where: short stacking energy: -253.780 Base-Backbone interact. energy: 0.511 local terms energy: -258.683625 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -70.343 Dist. restrs. and SS energy: 3.429 (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: 1 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -810.445280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.445280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.456042 (E_RNA) where: Base-Base interactions energy: -583.520 where: short stacking energy: -250.339 Base-Backbone interact. energy: -0.466 local terms energy: -227.469854 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -65.982 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: 5 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -782.962130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.962130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.221447 (E_RNA) where: Base-Base interactions energy: -553.094 where: short stacking energy: -240.935 Base-Backbone interact. energy: -1.067 local terms energy: -229.060011 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -758.124406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.124406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.099063 (E_RNA) where: Base-Base interactions energy: -535.280 where: short stacking energy: -231.700 Base-Backbone interact. energy: -0.487 local terms energy: -225.332550 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -58.735 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -752.322635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.322635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.793363 (E_RNA) where: Base-Base interactions energy: -552.435 where: short stacking energy: -240.896 Base-Backbone interact. energy: -0.754 local terms energy: -200.604464 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -57.556 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: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -921.773765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.773765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.023160 (E_RNA) where: Base-Base interactions energy: -647.087 where: short stacking energy: -296.508 Base-Backbone interact. energy: -0.966 local terms energy: -273.970220 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -64.317 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -77.746 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -921.208405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.208405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.756252 (E_RNA) where: Base-Base interactions energy: -642.065 where: short stacking energy: -281.541 Base-Backbone interact. energy: -0.434 local terms energy: -279.257156 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -45.099 tors. eta vs tors. theta energy: -80.386 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -920.030770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.030770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.286143 (E_RNA) where: Base-Base interactions energy: -642.892 where: short stacking energy: -288.567 Base-Backbone interact. energy: -0.914 local terms energy: -276.480096 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -79.144 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -849.489049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.489049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.849726 (E_RNA) where: Base-Base interactions energy: -599.757 where: short stacking energy: -265.146 Base-Backbone interact. energy: 0.296 local terms energy: -252.388599 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -70.672 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -834.302158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.302158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.853674 (E_RNA) where: Base-Base interactions energy: -585.510 where: short stacking energy: -255.717 Base-Backbone interact. energy: 0.241 local terms energy: -250.585139 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -70.163 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -786.203330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.203330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.540494 (E_RNA) where: Base-Base interactions energy: -563.885 where: short stacking energy: -252.143 Base-Backbone interact. energy: -0.611 local terms energy: -224.044857 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -60.955 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -762.038971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.038971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.723737 (E_RNA) where: Base-Base interactions energy: -530.363 where: short stacking energy: -252.899 Base-Backbone interact. energy: -1.055 local terms energy: -231.306476 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -61.326 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: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -665.043980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.043980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.637365 (E_RNA) where: Base-Base interactions energy: -488.448 where: short stacking energy: -200.785 Base-Backbone interact. energy: -1.505 local terms energy: -177.684267 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -929.911089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.911089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.124163 (E_RNA) where: Base-Base interactions energy: -645.582 where: short stacking energy: -301.945 Base-Backbone interact. energy: -1.465 local terms energy: -283.077212 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -79.400 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: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -891.305330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.305330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.397292 (E_RNA) where: Base-Base interactions energy: -630.102 where: short stacking energy: -270.375 Base-Backbone interact. energy: -1.736 local terms energy: -259.558711 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -77.994 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -898.760482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.760482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.108045 (E_RNA) where: Base-Base interactions energy: -632.309 where: short stacking energy: -278.217 Base-Backbone interact. energy: -1.340 local terms energy: -265.459702 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -73.649 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -839.722584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.722584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.839392 (E_RNA) where: Base-Base interactions energy: -587.195 where: short stacking energy: -265.762 Base-Backbone interact. energy: -0.341 local terms energy: -254.303092 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -73.395 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -816.518402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.518402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.407278 (E_RNA) where: Base-Base interactions energy: -564.502 where: short stacking energy: -248.855 Base-Backbone interact. energy: -1.416 local terms energy: -252.489252 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -71.648 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -769.463505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.463505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.510815 (E_RNA) where: Base-Base interactions energy: -545.753 where: short stacking energy: -247.364 Base-Backbone interact. energy: -0.921 local terms energy: -226.836578 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -65.346 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -746.754533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.754533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.221750 (E_RNA) where: Base-Base interactions energy: -529.981 where: short stacking energy: -223.111 Base-Backbone interact. energy: 1.752 local terms energy: -219.992749 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -55.714 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -715.917833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.917833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.933697 (E_RNA) where: Base-Base interactions energy: -520.236 where: short stacking energy: -212.180 Base-Backbone interact. energy: -0.342 local terms energy: -198.355495 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 3.016 (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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -913.739618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.739618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.404449 (E_RNA) where: Base-Base interactions energy: -653.814 where: short stacking energy: -290.771 Base-Backbone interact. energy: -0.304 local terms energy: -260.285973 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -75.647 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -903.794117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.794117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.106833 (E_RNA) where: Base-Base interactions energy: -639.929 where: short stacking energy: -288.224 Base-Backbone interact. energy: -1.058 local terms energy: -263.120622 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -57.716 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -76.058 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -913.978351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.978351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.994650 (E_RNA) where: Base-Base interactions energy: -643.339 where: short stacking energy: -283.313 Base-Backbone interact. energy: -0.533 local terms energy: -271.122616 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -57.115 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -75.826 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: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -851.577171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.577171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.094770 (E_RNA) where: Base-Base interactions energy: -604.473 where: short stacking energy: -258.166 Base-Backbone interact. energy: -0.903 local terms energy: -248.718564 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -75.037 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: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -835.835330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.835330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.812215 (E_RNA) where: Base-Base interactions energy: -596.308 where: short stacking energy: -252.556 Base-Backbone interact. energy: 2.377 local terms energy: -242.881629 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -67.890 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: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -758.227693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.227693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.433104 (E_RNA) where: Base-Base interactions energy: -547.992 where: short stacking energy: -235.628 Base-Backbone interact. energy: -0.875 local terms energy: -210.565858 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -56.207 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: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -769.792580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.792580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.062930 (E_RNA) where: Base-Base interactions energy: -542.858 where: short stacking energy: -253.902 Base-Backbone interact. energy: -0.682 local terms energy: -228.523396 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -68.301 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: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -762.115034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.115034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.640970 (E_RNA) where: Base-Base interactions energy: -557.398 where: short stacking energy: -235.479 Base-Backbone interact. energy: -0.294 local terms energy: -205.949360 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -62.193 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: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -960.525913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.525913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.794447 (E_RNA) where: Base-Base interactions energy: -676.165 where: short stacking energy: -293.797 Base-Backbone interact. energy: -3.166 local terms energy: -281.463551 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -81.250 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: 8 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -898.548734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.548734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.850940 (E_RNA) where: Base-Base interactions energy: -624.789 where: short stacking energy: -277.333 Base-Backbone interact. energy: 0.557 local terms energy: -274.619708 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -58.491 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -74.516 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -913.503880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.503880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.618015 (E_RNA) where: Base-Base interactions energy: -645.735 where: short stacking energy: -278.072 Base-Backbone interact. energy: -1.915 local terms energy: -265.968052 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -73.042 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -845.570967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.570967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.683098 (E_RNA) where: Base-Base interactions energy: -605.231 where: short stacking energy: -265.559 Base-Backbone interact. energy: -0.371 local terms energy: -242.080577 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -76.065 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -789.539696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.539696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.735678 (E_RNA) where: Base-Base interactions energy: -573.411 where: short stacking energy: -237.620 Base-Backbone interact. energy: -2.129 local terms energy: -215.195999 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -62.504 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: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -798.758285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.758285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.171435 (E_RNA) where: Base-Base interactions energy: -555.655 where: short stacking energy: -259.780 Base-Backbone interact. energy: -1.152 local terms energy: -243.364095 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -64.076 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: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -749.317069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.317069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.798217 (E_RNA) where: Base-Base interactions energy: -533.015 where: short stacking energy: -244.588 Base-Backbone interact. energy: 0.083 local terms energy: -219.866446 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -58.172 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -745.532050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.532050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.958361 (E_RNA) where: Base-Base interactions energy: -542.279 where: short stacking energy: -238.356 Base-Backbone interact. energy: 1.012 local terms energy: -206.691213 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -64.969 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: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -933.698488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.698488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.903454 (E_RNA) where: Base-Base interactions energy: -663.469 where: short stacking energy: -297.336 Base-Backbone interact. energy: -2.243 local terms energy: -268.191643 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -81.038 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -904.133704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.133704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.482237 (E_RNA) where: Base-Base interactions energy: -629.772 where: short stacking energy: -253.067 Base-Backbone interact. energy: -0.799 local terms energy: -273.911572 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -74.423 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -891.688305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.688305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.002969 (E_RNA) where: Base-Base interactions energy: -621.463 where: short stacking energy: -279.554 Base-Backbone interact. energy: -1.438 local terms energy: -269.101746 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -81.191 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: 247 Temperature: 1.092857 Total energy: -848.816875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.816875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.148627 (E_RNA) where: Base-Base interactions energy: -594.957 where: short stacking energy: -272.649 Base-Backbone interact. energy: -1.455 local terms energy: -254.736271 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -73.552 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: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -819.718124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.718124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.291300 (E_RNA) where: Base-Base interactions energy: -584.102 where: short stacking energy: -250.125 Base-Backbone interact. energy: -1.657 local terms energy: -234.532236 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -65.087 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: 5 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -773.322867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.322867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.597023 (E_RNA) where: Base-Base interactions energy: -551.088 where: short stacking energy: -250.563 Base-Backbone interact. energy: -0.524 local terms energy: -221.985480 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -59.977 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: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -748.259879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.259879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.764657 (E_RNA) where: Base-Base interactions energy: -546.449 where: short stacking energy: -234.371 Base-Backbone interact. energy: -0.258 local terms energy: -204.057840 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -60.166 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: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -740.949875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.949875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.376729 (E_RNA) where: Base-Base interactions energy: -516.258 where: short stacking energy: -232.069 Base-Backbone interact. energy: -1.312 local terms energy: -226.806450 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -56.176 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -918.169179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.169179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.069881 (E_RNA) where: Base-Base interactions energy: -643.681 where: short stacking energy: -283.468 Base-Backbone interact. energy: -1.677 local terms energy: -273.711787 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -61.956 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -76.846 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: 7 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -909.291813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.291813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.481318 (E_RNA) where: Base-Base interactions energy: -636.358 where: short stacking energy: -288.159 Base-Backbone interact. energy: -0.319 local terms energy: -272.804583 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -80.074 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -887.692814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.692814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.168059 (E_RNA) where: Base-Base interactions energy: -626.791 where: short stacking energy: -277.175 Base-Backbone interact. energy: -1.788 local terms energy: -259.588961 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -80.772 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -833.475099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.475099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.540012 (E_RNA) where: Base-Base interactions energy: -601.618 where: short stacking energy: -250.976 Base-Backbone interact. energy: -1.507 local terms energy: -232.414960 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -70.972 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -819.705517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.705517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.272313 (E_RNA) where: Base-Base interactions energy: -584.553 where: short stacking energy: -244.794 Base-Backbone interact. energy: -1.958 local terms energy: -234.760834 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -62.305 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: 5 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -776.667197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.667197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.873743 (E_RNA) where: Base-Base interactions energy: -539.067 where: short stacking energy: -255.336 Base-Backbone interact. energy: 2.624 local terms energy: -241.431094 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -68.063 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -774.414145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.414145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.173755 (E_RNA) where: Base-Base interactions energy: -529.807 where: short stacking energy: -242.750 Base-Backbone interact. energy: -0.480 local terms energy: -245.886400 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -70.473 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -731.890095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.890095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.389733 (E_RNA) where: Base-Base interactions energy: -538.008 where: short stacking energy: -231.524 Base-Backbone interact. energy: 0.812 local terms energy: -196.192876 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -60.985 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: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -947.060151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.060151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.276855 (E_RNA) where: Base-Base interactions energy: -677.658 where: short stacking energy: -283.350 Base-Backbone interact. energy: -0.524 local terms energy: -269.095331 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -73.327 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -931.172437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.172437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.346014 (E_RNA) where: Base-Base interactions energy: -649.936 where: short stacking energy: -283.795 Base-Backbone interact. energy: -1.452 local terms energy: -279.958602 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -59.316 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -81.160 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: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -867.184933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.184933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.342347 (E_RNA) where: Base-Base interactions energy: -611.359 where: short stacking energy: -259.990 Base-Backbone interact. energy: 1.530 local terms energy: -257.512735 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -57.490 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -79.379 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -843.339904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.339904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.272248 (E_RNA) where: Base-Base interactions energy: -611.290 where: short stacking energy: -264.111 Base-Backbone interact. energy: -1.158 local terms energy: -231.824416 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -68.504 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: 249 Temperature: 1.157143 Total energy: -803.967294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.967294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.212803 (E_RNA) where: Base-Base interactions energy: -583.599 where: short stacking energy: -248.899 Base-Backbone interact. energy: -0.962 local terms energy: -220.652111 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -67.847 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -743.716292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.716292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.808525 (E_RNA) where: Base-Base interactions energy: -535.942 where: short stacking energy: -235.871 Base-Backbone interact. energy: -0.946 local terms energy: -209.920952 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -61.654 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -773.606462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.606462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.667799 (E_RNA) where: Base-Base interactions energy: -554.816 where: short stacking energy: -253.096 Base-Backbone interact. energy: -0.035 local terms energy: -219.816923 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -64.392 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: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -721.912870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.912870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.057466 (E_RNA) where: Base-Base interactions energy: -512.317 where: short stacking energy: -210.274 Base-Backbone interact. energy: -0.516 local terms energy: -211.224329 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -54.180 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -916.372900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.372900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.750117 (E_RNA) where: Base-Base interactions energy: -657.454 where: short stacking energy: -285.416 Base-Backbone interact. energy: -0.371 local terms energy: -258.925106 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -76.172 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -936.365998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.365998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.726524 (E_RNA) where: Base-Base interactions energy: -663.121 where: short stacking energy: -297.681 Base-Backbone interact. energy: -2.310 local terms energy: -271.295773 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -81.833 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: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -863.460438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.460438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.398010 (E_RNA) where: Base-Base interactions energy: -616.053 where: short stacking energy: -264.917 Base-Backbone interact. energy: -2.099 local terms energy: -247.246432 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -70.957 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: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -863.295829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.295829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.932275 (E_RNA) where: Base-Base interactions energy: -595.126 where: short stacking energy: -262.437 Base-Backbone interact. energy: -0.957 local terms energy: -267.848717 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -78.439 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: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -816.097633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.097633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.497285 (E_RNA) where: Base-Base interactions energy: -579.614 where: short stacking energy: -245.696 Base-Backbone interact. energy: -1.998 local terms energy: -235.885691 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -70.188 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -788.669508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.669508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.270960 (E_RNA) where: Base-Base interactions energy: -553.147 where: short stacking energy: -244.291 Base-Backbone interact. energy: -0.274 local terms energy: -236.850280 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -70.558 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -768.920512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.920512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.291717 (E_RNA) where: Base-Base interactions energy: -544.534 where: short stacking energy: -239.411 Base-Backbone interact. energy: -0.317 local terms energy: -224.441115 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -63.081 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -719.567252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.567252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.508997 (E_RNA) where: Base-Base interactions energy: -520.699 where: short stacking energy: -233.237 Base-Backbone interact. energy: 0.895 local terms energy: -207.705057 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -56.791 Dist. restrs. and SS energy: 7.942 (S_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: 251 Temperature: 0.900000 Total energy: -932.243936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.243936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.378299 (E_RNA) where: Base-Base interactions energy: -676.635 where: short stacking energy: -282.033 Base-Backbone interact. energy: -0.687 local terms energy: -255.056115 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -71.896 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -937.962018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.962018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.577289 (E_RNA) where: Base-Base interactions energy: -662.041 where: short stacking energy: -299.317 Base-Backbone interact. energy: -3.102 local terms energy: -273.434416 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -79.877 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: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -880.126394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.126394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.915847 (E_RNA) where: Base-Base interactions energy: -625.854 where: short stacking energy: -274.908 Base-Backbone interact. energy: -1.037 local terms energy: -255.025797 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -73.365 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: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -816.365031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.365031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.832829 (E_RNA) where: Base-Base interactions energy: -589.105 where: short stacking energy: -263.137 Base-Backbone interact. energy: -1.306 local terms energy: -228.421819 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -70.207 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: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -812.845064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.845064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.999506 (E_RNA) where: Base-Base interactions energy: -575.423 where: short stacking energy: -260.997 Base-Backbone interact. energy: 1.790 local terms energy: -240.366083 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -70.709 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -805.065231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.065231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.575613 (E_RNA) where: Base-Base interactions energy: -584.219 where: short stacking energy: -254.883 Base-Backbone interact. energy: -0.488 local terms energy: -221.868264 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -66.319 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: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -759.886841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.886841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.649192 (E_RNA) where: Base-Base interactions energy: -538.371 where: short stacking energy: -251.062 Base-Backbone interact. energy: 3.905 local terms energy: -226.183276 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -65.824 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: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -713.549626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.549626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.250114 (E_RNA) where: Base-Base interactions energy: -540.236 where: short stacking energy: -232.171 Base-Backbone interact. energy: -1.147 local terms energy: -173.867300 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -54.854 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -937.948568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.948568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.259143 (E_RNA) where: Base-Base interactions energy: -663.733 where: short stacking energy: -305.171 Base-Backbone interact. energy: -0.359 local terms energy: -274.166875 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -84.054 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -924.851525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.851525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.233724 (E_RNA) where: Base-Base interactions energy: -671.540 where: short stacking energy: -282.062 Base-Backbone interact. energy: -1.196 local terms energy: -252.497625 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -77.626 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: 1 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -889.114389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.114389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.179925 (E_RNA) where: Base-Base interactions energy: -620.153 where: short stacking energy: -284.551 Base-Backbone interact. energy: -0.401 local terms energy: -270.625806 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -74.969 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: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -816.877478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.877478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.779409 (E_RNA) where: Base-Base interactions energy: -580.043 where: short stacking energy: -250.805 Base-Backbone interact. energy: -0.746 local terms energy: -236.990855 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -71.548 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -798.258066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.258066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.088546 (E_RNA) where: Base-Base interactions energy: -580.733 where: short stacking energy: -255.882 Base-Backbone interact. energy: -0.750 local terms energy: -219.605412 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -68.393 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -806.703645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.703645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.476722 (E_RNA) where: Base-Base interactions energy: -578.575 where: short stacking energy: -260.455 Base-Backbone interact. energy: -0.378 local terms energy: -228.523682 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -58.666 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: 252 Temperature: 1.285714 Total energy: -742.791984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.791984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.150399 (E_RNA) where: Base-Base interactions energy: -561.814 where: short stacking energy: -241.549 Base-Backbone interact. energy: -3.335 local terms energy: -179.001283 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -53.922 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: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -766.639557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.639557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.262995 (E_RNA) where: Base-Base interactions energy: -544.689 where: short stacking energy: -229.621 Base-Backbone interact. energy: -0.559 local terms energy: -222.015002 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -64.763 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -948.213505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.213505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.367075 (E_RNA) where: Base-Base interactions energy: -677.716 where: short stacking energy: -311.004 Base-Backbone interact. energy: -0.918 local terms energy: -269.732920 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -81.685 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: 2 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -939.943023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.943023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.406066 (E_RNA) where: Base-Base interactions energy: -665.990 where: short stacking energy: -286.804 Base-Backbone interact. energy: 2.036 local terms energy: -276.452191 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -45.333 tors. eta vs tors. theta energy: -75.887 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: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -872.253742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.253742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.895177 (E_RNA) where: Base-Base interactions energy: -604.972 where: short stacking energy: -272.462 Base-Backbone interact. energy: -0.694 local terms energy: -267.229532 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -73.078 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: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -818.437866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.437866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.199455 (E_RNA) where: Base-Base interactions energy: -556.631 where: short stacking energy: -250.029 Base-Backbone interact. energy: 0.499 local terms energy: -264.066962 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -65.053 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: 4 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -810.203399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.203399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.243239 (E_RNA) where: Base-Base interactions energy: -571.148 where: short stacking energy: -238.770 Base-Backbone interact. energy: -1.343 local terms energy: -239.751793 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -55.318 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -61.689 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: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -809.489365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.489365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.061192 (E_RNA) where: Base-Base interactions energy: -570.890 where: short stacking energy: -251.009 Base-Backbone interact. energy: -0.015 local terms energy: -239.155856 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -68.979 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: 3 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -781.151279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.151279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.840377 (E_RNA) where: Base-Base interactions energy: -569.776 where: short stacking energy: -243.786 Base-Backbone interact. energy: -2.122 local terms energy: -209.942729 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -64.936 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: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -728.961306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.961306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.435983 (E_RNA) where: Base-Base interactions energy: -540.264 where: short stacking energy: -235.248 Base-Backbone interact. energy: -0.450 local terms energy: -188.721843 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -53.303 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: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -948.578372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.578372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.102092 (E_RNA) where: Base-Base interactions energy: -668.614 where: short stacking energy: -302.000 Base-Backbone interact. energy: -1.264 local terms energy: -279.223404 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -58.780 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -78.755 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: 2 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -934.418954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.418954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.551597 (E_RNA) where: Base-Base interactions energy: -661.257 where: short stacking energy: -277.279 Base-Backbone interact. energy: -0.762 local terms energy: -272.532375 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -75.018 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -868.104705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.104705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.245919 (E_RNA) where: Base-Base interactions energy: -624.780 where: short stacking energy: -265.003 Base-Backbone interact. energy: -0.660 local terms energy: -243.806423 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -76.146 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: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -821.653890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.653890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.954688 (E_RNA) where: Base-Base interactions energy: -574.928 where: short stacking energy: -250.343 Base-Backbone interact. energy: -0.986 local terms energy: -247.040975 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -70.803 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -829.273599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.273599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.545276 (E_RNA) where: Base-Base interactions energy: -578.076 where: short stacking energy: -262.686 Base-Backbone interact. energy: -1.788 local terms energy: -249.680882 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -75.873 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -754.629500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.629500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.996513 (E_RNA) where: Base-Base interactions energy: -537.682 where: short stacking energy: -234.080 Base-Backbone interact. energy: -0.280 local terms energy: -220.033976 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -73.233 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -738.174400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.174400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.909019 (E_RNA) where: Base-Base interactions energy: -519.361 where: short stacking energy: -221.058 Base-Backbone interact. energy: 0.942 local terms energy: -221.489695 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -61.217 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: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -706.067175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.067175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.770632 (E_RNA) where: Base-Base interactions energy: -503.996 where: short stacking energy: -219.187 Base-Backbone interact. energy: -0.786 local terms energy: -201.989205 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -58.988 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: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -937.080541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.080541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.145787 (E_RNA) where: Base-Base interactions energy: -664.984 where: short stacking energy: -302.229 Base-Backbone interact. energy: -0.151 local terms energy: -272.010698 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -77.491 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -935.060262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.060262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.819175 (E_RNA) where: Base-Base interactions energy: -674.702 where: short stacking energy: -282.362 Base-Backbone interact. energy: -2.117 local terms energy: -259.000177 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -78.007 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: 1 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -891.341080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.341080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.895124 (E_RNA) where: Base-Base interactions energy: -621.571 where: short stacking energy: -268.356 Base-Backbone interact. energy: -0.140 local terms energy: -271.183608 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -78.022 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -839.361320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.361320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.774048 (E_RNA) where: Base-Base interactions energy: -594.943 where: short stacking energy: -265.404 Base-Backbone interact. energy: -1.183 local terms energy: -243.648146 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -70.478 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -780.469968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.469968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.199124 (E_RNA) where: Base-Base interactions energy: -554.283 where: short stacking energy: -240.102 Base-Backbone interact. energy: -2.199 local terms energy: -225.717448 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -59.594 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: 4 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -808.267564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.267564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.710539 (E_RNA) where: Base-Base interactions energy: -573.552 where: short stacking energy: -251.511 Base-Backbone interact. energy: -0.347 local terms energy: -236.811744 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -72.735 Dist. restrs. and SS energy: 2.443 (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: 3 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -729.459465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.459465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.261130 (E_RNA) where: Base-Base interactions energy: -528.058 where: short stacking energy: -237.400 Base-Backbone interact. energy: -1.618 local terms energy: -201.585338 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -56.832 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: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -712.529778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.529778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.847355 (E_RNA) where: Base-Base interactions energy: -509.944 where: short stacking energy: -223.345 Base-Backbone interact. energy: 0.759 local terms energy: -204.662123 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -61.128 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -954.844641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.844641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.942123 (E_RNA) where: Base-Base interactions energy: -680.710 where: short stacking energy: -297.677 Base-Backbone interact. energy: -2.814 local terms energy: -271.418714 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -60.285 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -79.305 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -942.869118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.869118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.529814 (E_RNA) where: Base-Base interactions energy: -676.483 where: short stacking energy: -293.531 Base-Backbone interact. energy: -0.778 local terms energy: -266.268100 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -75.832 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -891.588829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.588829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.120541 (E_RNA) where: Base-Base interactions energy: -627.851 where: short stacking energy: -281.695 Base-Backbone interact. energy: -1.705 local terms energy: -262.565355 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -76.257 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: 1 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -868.147312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.147312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.265571 (E_RNA) where: Base-Base interactions energy: -616.839 where: short stacking energy: -272.493 Base-Backbone interact. energy: -0.519 local terms energy: -252.907054 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -79.552 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -825.584175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.584175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.763554 (E_RNA) where: Base-Base interactions energy: -587.876 where: short stacking energy: -251.877 Base-Backbone interact. energy: -0.900 local terms energy: -238.987566 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -772.076825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.076825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.209393 (E_RNA) where: Base-Base interactions energy: -534.978 where: short stacking energy: -225.041 Base-Backbone interact. energy: -1.805 local terms energy: -236.426257 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -59.030 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -777.813552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.813552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.489476 (E_RNA) where: Base-Base interactions energy: -547.123 where: short stacking energy: -244.465 Base-Backbone interact. energy: -1.236 local terms energy: -230.131048 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -68.366 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -742.340701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.340701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.275844 (E_RNA) where: Base-Base interactions energy: -542.936 where: short stacking energy: -224.659 Base-Backbone interact. energy: -1.032 local terms energy: -199.307255 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -58.840 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -949.364659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.364659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.667859 (E_RNA) where: Base-Base interactions energy: -681.565 where: short stacking energy: -303.503 Base-Backbone interact. energy: -0.622 local terms energy: -267.480722 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -80.335 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -926.411431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.411431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.676160 (E_RNA) where: Base-Base interactions energy: -667.140 where: short stacking energy: -285.701 Base-Backbone interact. energy: -0.082 local terms energy: -259.454313 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -75.580 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: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -871.406177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.406177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.898199 (E_RNA) where: Base-Base interactions energy: -607.263 where: short stacking energy: -272.885 Base-Backbone interact. energy: -5.697 local terms energy: -259.938248 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -74.456 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: 1 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -859.253127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.253127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.232628 (E_RNA) where: Base-Base interactions energy: -610.498 where: short stacking energy: -261.388 Base-Backbone interact. energy: -1.748 local terms energy: -248.987227 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -58.704 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -72.468 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: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -820.203603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.203603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.316986 (E_RNA) where: Base-Base interactions energy: -584.589 where: short stacking energy: -243.452 Base-Backbone interact. energy: -0.419 local terms energy: -236.308985 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -74.394 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: 5 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -800.190422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.190422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.562607 (E_RNA) where: Base-Base interactions energy: -567.970 where: short stacking energy: -255.295 Base-Backbone interact. energy: -0.594 local terms energy: -231.998105 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -70.606 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: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -777.283990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.283990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.690929 (E_RNA) where: Base-Base interactions energy: -561.903 where: short stacking energy: -243.868 Base-Backbone interact. energy: -1.549 local terms energy: -216.239294 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -64.420 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -717.737548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.737548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.487226 (E_RNA) where: Base-Base interactions energy: -526.558 where: short stacking energy: -224.505 Base-Backbone interact. energy: -1.157 local terms energy: -191.772672 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -961.093643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.093643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.152279 (E_RNA) where: Base-Base interactions energy: -676.745 where: short stacking energy: -297.956 Base-Backbone interact. energy: -0.645 local terms energy: -283.762500 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -80.304 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -939.173729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.173729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.356940 (E_RNA) where: Base-Base interactions energy: -672.466 where: short stacking energy: -293.309 Base-Backbone interact. energy: -0.607 local terms energy: -266.284465 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -79.187 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: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -882.422982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.422982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.239039 (E_RNA) where: Base-Base interactions energy: -634.964 where: short stacking energy: -280.031 Base-Backbone interact. energy: -1.641 local terms energy: -248.633879 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -76.577 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -874.918155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.918155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.684798 (E_RNA) where: Base-Base interactions energy: -608.141 where: short stacking energy: -272.832 Base-Backbone interact. energy: -1.903 local terms energy: -265.640970 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -75.426 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: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -810.530711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.530711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.769760 (E_RNA) where: Base-Base interactions energy: -576.614 where: short stacking energy: -244.605 Base-Backbone interact. energy: -0.374 local terms energy: -233.781138 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -61.920 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: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -807.253908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.253908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.712599 (E_RNA) where: Base-Base interactions energy: -571.774 where: short stacking energy: -247.096 Base-Backbone interact. energy: -0.813 local terms energy: -236.126398 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -55.457 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -70.754 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -732.757359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.757359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.955814 (E_RNA) where: Base-Base interactions energy: -520.099 where: short stacking energy: -207.269 Base-Backbone interact. energy: 0.721 local terms energy: -214.578443 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -55.274 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -755.118453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.118453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.009750 (E_RNA) where: Base-Base interactions energy: -557.810 where: short stacking energy: -226.853 Base-Backbone interact. energy: -0.900 local terms energy: -197.299895 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -60.640 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -956.394878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.394878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.575567 (E_RNA) where: Base-Base interactions energy: -678.924 where: short stacking energy: -306.539 Base-Backbone interact. energy: -1.292 local terms energy: -276.359050 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -58.780 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -82.722 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -918.694685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.694685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.038350 (E_RNA) where: Base-Base interactions energy: -661.745 where: short stacking energy: -280.568 Base-Backbone interact. energy: -2.873 local terms energy: -254.419981 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -76.303 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -875.195185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.195185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.814369 (E_RNA) where: Base-Base interactions energy: -608.358 where: short stacking energy: -260.711 Base-Backbone interact. energy: -0.726 local terms energy: -268.730451 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -74.285 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -850.641086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.641086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.931476 (E_RNA) where: Base-Base interactions energy: -589.415 where: short stacking energy: -271.785 Base-Backbone interact. energy: -2.471 local terms energy: -259.045568 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -76.225 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -821.384575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.384575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.010992 (E_RNA) where: Base-Base interactions energy: -574.479 where: short stacking energy: -252.034 Base-Backbone interact. energy: -2.301 local terms energy: -245.230794 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -67.243 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -800.917504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.917504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.809072 (E_RNA) where: Base-Base interactions energy: -558.725 where: short stacking energy: -244.285 Base-Backbone interact. energy: -0.747 local terms energy: -243.337014 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -66.287 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: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -751.735713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.735713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.220957 (E_RNA) where: Base-Base interactions energy: -540.686 where: short stacking energy: -234.061 Base-Backbone interact. energy: 2.310 local terms energy: -215.845173 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -60.751 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -688.704067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.704067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.190441 (E_RNA) where: Base-Base interactions energy: -503.410 where: short stacking energy: -196.950 Base-Backbone interact. energy: 3.990 local terms energy: -189.770414 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -954.468046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.468046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.644723 (E_RNA) where: Base-Base interactions energy: -666.013 where: short stacking energy: -301.143 Base-Backbone interact. energy: -2.025 local terms energy: -286.607026 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -87.335 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -923.420848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.420848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.586637 (E_RNA) where: Base-Base interactions energy: -660.108 where: short stacking energy: -281.833 Base-Backbone interact. energy: -0.928 local terms energy: -262.550515 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -72.180 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -875.689046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.689046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.966711 (E_RNA) where: Base-Base interactions energy: -617.823 where: short stacking energy: -269.121 Base-Backbone interact. energy: -0.928 local terms energy: -259.215624 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -77.434 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: 8 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -859.128822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.128822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.747045 (E_RNA) where: Base-Base interactions energy: -600.977 where: short stacking energy: -269.230 Base-Backbone interact. energy: -0.765 local terms energy: -258.004964 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -58.842 flat angles P-C4'-P energy: -41.598 tors. eta vs tors. theta energy: -73.201 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: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -813.614786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.614786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.072532 (E_RNA) where: Base-Base interactions energy: -577.882 where: short stacking energy: -254.123 Base-Backbone interact. energy: -0.437 local terms energy: -235.753668 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -71.818 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: 4 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -806.328892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.328892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.984810 (E_RNA) where: Base-Base interactions energy: -561.401 where: short stacking energy: -245.751 Base-Backbone interact. energy: 0.368 local terms energy: -247.952145 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -66.406 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -759.871217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.871217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.027722 (E_RNA) where: Base-Base interactions energy: -537.758 where: short stacking energy: -227.162 Base-Backbone interact. energy: -1.556 local terms energy: -222.713759 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -57.472 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -702.218407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.218407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.941967 (E_RNA) where: Base-Base interactions energy: -494.747 where: short stacking energy: -222.753 Base-Backbone interact. energy: -0.207 local terms energy: -208.988057 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -57.511 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: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -954.901606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.901606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.252903 (E_RNA) where: Base-Base interactions energy: -674.526 where: short stacking energy: -295.872 Base-Backbone interact. energy: 0.416 local terms energy: -281.142846 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -82.940 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: 2 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -929.759847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.759847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.806251 (E_RNA) where: Base-Base interactions energy: -658.674 where: short stacking energy: -282.169 Base-Backbone interact. energy: -1.127 local terms energy: -270.005841 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -77.104 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -900.365369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.365369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.277292 (E_RNA) where: Base-Base interactions energy: -652.257 where: short stacking energy: -278.084 Base-Backbone interact. energy: -0.484 local terms energy: -249.536240 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -79.820 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: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -842.042403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.042403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.411770 (E_RNA) where: Base-Base interactions energy: -607.799 where: short stacking energy: -264.455 Base-Backbone interact. energy: -2.957 local terms energy: -231.655977 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -69.798 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: 5 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -810.483621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.483621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.006306 (E_RNA) where: Base-Base interactions energy: -579.685 where: short stacking energy: -263.326 Base-Backbone interact. energy: 3.041 local terms energy: -234.361474 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -70.756 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: 261 Temperature: 1.221429 Total energy: -744.273258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.273258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.679669 (E_RNA) where: Base-Base interactions energy: -543.737 where: short stacking energy: -249.852 Base-Backbone interact. energy: 2.322 local terms energy: -205.264924 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -57.254 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -799.459112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.459112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.440409 (E_RNA) where: Base-Base interactions energy: -557.786 where: short stacking energy: -238.734 Base-Backbone interact. energy: 2.888 local terms energy: -245.542756 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -61.991 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: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -728.001028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.001028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.598716 (E_RNA) where: Base-Base interactions energy: -522.078 where: short stacking energy: -225.808 Base-Backbone interact. energy: -1.774 local terms energy: -204.746934 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -51.916 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: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -923.497295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.497295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.637979 (E_RNA) where: Base-Base interactions energy: -653.920 where: short stacking energy: -277.163 Base-Backbone interact. energy: -0.944 local terms energy: -268.774124 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -79.535 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -899.994982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.994982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.264262 (E_RNA) where: Base-Base interactions energy: -644.385 where: short stacking energy: -271.404 Base-Backbone interact. energy: -1.311 local terms energy: -254.568004 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -70.348 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: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -864.052091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.052091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.488744 (E_RNA) where: Base-Base interactions energy: -611.941 where: short stacking energy: -264.702 Base-Backbone interact. energy: -0.605 local terms energy: -251.942855 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -71.528 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: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -867.851509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.851509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.149689 (E_RNA) where: Base-Base interactions energy: -608.687 where: short stacking energy: -255.794 Base-Backbone interact. energy: -1.506 local terms energy: -258.956737 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -78.757 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: 3 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -794.817916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.817916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.072723 (E_RNA) where: Base-Base interactions energy: -564.496 where: short stacking energy: -240.420 Base-Backbone interact. energy: -1.330 local terms energy: -231.246677 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -60.100 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -808.833335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.833335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.113004 (E_RNA) where: Base-Base interactions energy: -587.172 where: short stacking energy: -267.653 Base-Backbone interact. energy: -0.151 local terms energy: -221.789778 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -771.717943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.717943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.448653 (E_RNA) where: Base-Base interactions energy: -546.542 where: short stacking energy: -248.403 Base-Backbone interact. energy: -0.308 local terms energy: -227.598520 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -63.501 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -735.307576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.307576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.877958 (E_RNA) where: Base-Base interactions energy: -526.085 where: short stacking energy: -229.300 Base-Backbone interact. energy: -0.010 local terms energy: -209.783375 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -52.970 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: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -932.889038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.889038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.031594 (E_RNA) where: Base-Base interactions energy: -655.485 where: short stacking energy: -295.365 Base-Backbone interact. energy: -1.037 local terms energy: -276.510279 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -56.778 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -80.599 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -890.163083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.163083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.342335 (E_RNA) where: Base-Base interactions energy: -622.573 where: short stacking energy: -278.524 Base-Backbone interact. energy: -0.752 local terms energy: -267.017008 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -78.962 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -895.463395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.463395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.686276 (E_RNA) where: Base-Base interactions energy: -635.131 where: short stacking energy: -257.625 Base-Backbone interact. energy: -1.813 local terms energy: -258.742385 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -75.555 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -856.587740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.587740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.782498 (E_RNA) where: Base-Base interactions energy: -601.780 where: short stacking energy: -259.016 Base-Backbone interact. energy: -1.362 local terms energy: -255.640945 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -72.549 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -788.579623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.579623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.367725 (E_RNA) where: Base-Base interactions energy: -575.551 where: short stacking energy: -241.990 Base-Backbone interact. energy: 3.534 local terms energy: -218.350542 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -58.529 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -771.495531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.495531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.297452 (E_RNA) where: Base-Base interactions energy: -539.727 where: short stacking energy: -235.098 Base-Backbone interact. energy: -1.029 local terms energy: -231.541618 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -58.433 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: 5 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -774.298054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.298054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.179218 (E_RNA) where: Base-Base interactions energy: -532.105 where: short stacking energy: -242.959 Base-Backbone interact. energy: -0.540 local terms energy: -242.534757 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -66.244 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -703.993347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.993347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.963796 (E_RNA) where: Base-Base interactions energy: -497.433 where: short stacking energy: -215.260 Base-Backbone interact. energy: -1.459 local terms energy: -206.072039 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -53.718 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: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -953.357956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.357956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.909967 (E_RNA) where: Base-Base interactions energy: -674.024 where: short stacking energy: -300.809 Base-Backbone interact. energy: -0.529 local terms energy: -279.357709 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -63.938 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -84.396 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -911.367249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.367249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.447564 (E_RNA) where: Base-Base interactions energy: -650.849 where: short stacking energy: -299.148 Base-Backbone interact. energy: 2.437 local terms energy: -263.034702 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -77.861 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -903.236127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.236127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.565209 (E_RNA) where: Base-Base interactions energy: -647.563 where: short stacking energy: -292.437 Base-Backbone interact. energy: -0.598 local terms energy: -258.404586 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -80.939 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -857.041077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.041077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.413737 (E_RNA) where: Base-Base interactions energy: -603.846 where: short stacking energy: -252.098 Base-Backbone interact. energy: -0.800 local terms energy: -252.767847 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -70.445 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: 3 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -771.786303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.786303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.918543 (E_RNA) where: Base-Base interactions energy: -564.499 where: short stacking energy: -247.727 Base-Backbone interact. energy: -1.498 local terms energy: -207.920971 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -777.410659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.410659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.226512 (E_RNA) where: Base-Base interactions energy: -556.584 where: short stacking energy: -233.141 Base-Backbone interact. energy: -1.321 local terms energy: -222.321165 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -57.048 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -787.828555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.828555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.783279 (E_RNA) where: Base-Base interactions energy: -549.947 where: short stacking energy: -258.492 Base-Backbone interact. energy: -1.456 local terms energy: -237.379908 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -67.700 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -734.216334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.216334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.000254 (E_RNA) where: Base-Base interactions energy: -520.023 where: short stacking energy: -238.498 Base-Backbone interact. energy: -2.098 local terms energy: -212.879317 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -59.438 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: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -948.987555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.987555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.676753 (E_RNA) where: Base-Base interactions energy: -656.545 where: short stacking energy: -286.427 Base-Backbone interact. energy: -1.593 local terms energy: -291.538418 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -60.319 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -82.490 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: 1 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -902.670117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.670117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.658436 (E_RNA) where: Base-Base interactions energy: -645.682 where: short stacking energy: -283.692 Base-Backbone interact. energy: -0.798 local terms energy: -259.178614 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -77.983 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -911.474780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.474780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.624581 (E_RNA) where: Base-Base interactions energy: -646.948 where: short stacking energy: -291.256 Base-Backbone interact. energy: -2.567 local terms energy: -262.110069 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -78.039 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: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -894.828973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.828973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.305385 (E_RNA) where: Base-Base interactions energy: -632.022 where: short stacking energy: -267.581 Base-Backbone interact. energy: 0.990 local terms energy: -264.273770 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -70.041 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -789.314169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.314169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.727418 (E_RNA) where: Base-Base interactions energy: -565.883 where: short stacking energy: -240.333 Base-Backbone interact. energy: -1.609 local terms energy: -226.235333 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -821.857673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.857673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.220080 (E_RNA) where: Base-Base interactions energy: -579.236 where: short stacking energy: -261.307 Base-Backbone interact. energy: -1.920 local terms energy: -241.063331 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -67.741 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -746.590461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.590461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.149453 (E_RNA) where: Base-Base interactions energy: -541.407 where: short stacking energy: -222.093 Base-Backbone interact. energy: -0.663 local terms energy: -206.080288 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -59.275 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: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -765.286583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.286583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.776342 (E_RNA) where: Base-Base interactions energy: -552.200 where: short stacking energy: -256.429 Base-Backbone interact. energy: -1.955 local terms energy: -212.620836 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -69.833 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -943.847240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.847240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.121998 (E_RNA) where: Base-Base interactions energy: -651.857 where: short stacking energy: -301.009 Base-Backbone interact. energy: -1.502 local terms energy: -290.763263 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -62.860 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -83.721 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: 1 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -915.522169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.522169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.818020 (E_RNA) where: Base-Base interactions energy: -651.532 where: short stacking energy: -294.693 Base-Backbone interact. energy: -0.497 local terms energy: -265.788798 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -80.007 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -880.411544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.411544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.927361 (E_RNA) where: Base-Base interactions energy: -632.085 where: short stacking energy: -274.567 Base-Backbone interact. energy: -1.293 local terms energy: -247.549449 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -69.431 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -836.871358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.871358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.296789 (E_RNA) where: Base-Base interactions energy: -597.487 where: short stacking energy: -264.558 Base-Backbone interact. energy: -0.245 local terms energy: -239.564505 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -60.729 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: 6 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -800.029922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.029922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.556777 (E_RNA) where: Base-Base interactions energy: -570.482 where: short stacking energy: -259.805 Base-Backbone interact. energy: -2.432 local terms energy: -227.642482 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -60.990 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -795.094526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.094526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.168590 (E_RNA) where: Base-Base interactions energy: -569.912 where: short stacking energy: -257.526 Base-Backbone interact. energy: 0.318 local terms energy: -228.574627 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -773.980397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.980397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.273936 (E_RNA) where: Base-Base interactions energy: -547.960 where: short stacking energy: -253.296 Base-Backbone interact. energy: -0.993 local terms energy: -226.320905 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -61.906 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: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -712.412518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.412518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.265655 (E_RNA) where: Base-Base interactions energy: -526.888 where: short stacking energy: -241.350 Base-Backbone interact. energy: -1.565 local terms energy: -184.812815 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -58.800 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -951.322503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.322503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.958195 (E_RNA) where: Base-Base interactions energy: -667.487 where: short stacking energy: -313.692 Base-Backbone interact. energy: 0.335 local terms energy: -284.806694 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -83.886 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -927.505101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.505101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.092896 (E_RNA) where: Base-Base interactions energy: -663.463 where: short stacking energy: -295.966 Base-Backbone interact. energy: -2.174 local terms energy: -264.456488 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -79.238 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -888.889729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.889729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.516054 (E_RNA) where: Base-Base interactions energy: -637.834 where: short stacking energy: -253.949 Base-Backbone interact. energy: -2.414 local terms energy: -249.268633 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -66.565 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -838.557545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.557545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.841360 (E_RNA) where: Base-Base interactions energy: -594.541 where: short stacking energy: -265.393 Base-Backbone interact. energy: 0.424 local terms energy: -244.724793 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -62.693 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -818.172508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.172508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.561484 (E_RNA) where: Base-Base interactions energy: -582.161 where: short stacking energy: -258.220 Base-Backbone interact. energy: -1.084 local terms energy: -235.316179 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -62.627 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -776.966036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.966036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.122885 (E_RNA) where: Base-Base interactions energy: -549.429 where: short stacking energy: -242.090 Base-Backbone interact. energy: -0.966 local terms energy: -227.727590 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -59.911 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -776.463871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.463871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.135870 (E_RNA) where: Base-Base interactions energy: -556.811 where: short stacking energy: -247.978 Base-Backbone interact. energy: -1.243 local terms energy: -221.081680 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -708.995095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.995095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.463391 (E_RNA) where: Base-Base interactions energy: -506.378 where: short stacking energy: -220.634 Base-Backbone interact. energy: 1.012 local terms energy: -204.097401 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -61.238 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -938.567676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.567676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.662016 (E_RNA) where: Base-Base interactions energy: -657.521 where: short stacking energy: -289.698 Base-Backbone interact. energy: -0.843 local terms energy: -280.297880 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -79.818 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -910.013723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.013723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.786732 (E_RNA) where: Base-Base interactions energy: -648.427 where: short stacking energy: -276.385 Base-Backbone interact. energy: -0.687 local terms energy: -263.673540 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -78.306 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: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -878.311916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.311916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.962134 (E_RNA) where: Base-Base interactions energy: -632.935 where: short stacking energy: -266.440 Base-Backbone interact. energy: 0.079 local terms energy: -246.106569 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -67.065 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -848.396971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.396971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.725395 (E_RNA) where: Base-Base interactions energy: -588.359 where: short stacking energy: -249.138 Base-Backbone interact. energy: -0.455 local terms energy: -259.912053 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -72.540 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -822.514034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.514034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.919388 (E_RNA) where: Base-Base interactions energy: -592.385 where: short stacking energy: -269.301 Base-Backbone interact. energy: -1.029 local terms energy: -229.504933 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -64.154 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: 268 Temperature: 1.221429 Total energy: -801.597417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.597417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.500227 (E_RNA) where: Base-Base interactions energy: -568.336 where: short stacking energy: -261.824 Base-Backbone interact. energy: -1.133 local terms energy: -233.031560 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -66.916 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: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -747.594305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.594305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.764475 (E_RNA) where: Base-Base interactions energy: -543.641 where: short stacking energy: -240.247 Base-Backbone interact. energy: -0.376 local terms energy: -206.747408 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -62.332 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -724.939367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.939367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.262475 (E_RNA) where: Base-Base interactions energy: -527.711 where: short stacking energy: -220.598 Base-Backbone interact. energy: -0.605 local terms energy: -197.947006 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -933.624056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.624056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.662620 (E_RNA) where: Base-Base interactions energy: -658.902 where: short stacking energy: -295.827 Base-Backbone interact. energy: -1.274 local terms energy: -273.486278 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -81.048 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -923.693912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.693912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.736707 (E_RNA) where: Base-Base interactions energy: -650.587 where: short stacking energy: -288.911 Base-Backbone interact. energy: -1.345 local terms energy: -274.805501 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -82.464 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -876.047342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.047342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.398450 (E_RNA) where: Base-Base interactions energy: -637.293 where: short stacking energy: -266.567 Base-Backbone interact. energy: -0.784 local terms energy: -238.321453 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -66.675 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: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -801.460023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.460023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.599823 (E_RNA) where: Base-Base interactions energy: -577.636 where: short stacking energy: -252.879 Base-Backbone interact. energy: -1.582 local terms energy: -222.382263 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -68.165 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -832.487991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.487991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.880451 (E_RNA) where: Base-Base interactions energy: -603.006 where: short stacking energy: -273.821 Base-Backbone interact. energy: -2.187 local terms energy: -227.687464 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -67.788 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -783.983532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.983532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.614053 (E_RNA) where: Base-Base interactions energy: -548.053 where: short stacking energy: -247.129 Base-Backbone interact. energy: -0.170 local terms energy: -237.391235 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -728.838092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.838092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.732744 (E_RNA) where: Base-Base interactions energy: -520.226 where: short stacking energy: -232.421 Base-Backbone interact. energy: -1.238 local terms energy: -208.268101 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -59.408 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: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -733.028002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.028002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.506217 (E_RNA) where: Base-Base interactions energy: -526.994 where: short stacking energy: -240.057 Base-Backbone interact. energy: -1.511 local terms energy: -205.000583 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -63.513 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -938.842906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.842906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.084365 (E_RNA) where: Base-Base interactions energy: -660.948 where: short stacking energy: -296.284 Base-Backbone interact. energy: -2.139 local terms energy: -277.997556 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -80.379 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -922.023682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.023682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.283213 (E_RNA) where: Base-Base interactions energy: -655.438 where: short stacking energy: -301.798 Base-Backbone interact. energy: -0.069 local terms energy: -266.776576 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -78.967 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: 270 Temperature: 1.028571 Total energy: -885.293797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.293797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.494192 (E_RNA) where: Base-Base interactions energy: -638.153 where: short stacking energy: -271.059 Base-Backbone interact. energy: -0.592 local terms energy: -246.749298 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -65.208 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: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -824.125045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.125045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.697595 (E_RNA) where: Base-Base interactions energy: -573.597 where: short stacking energy: -255.429 Base-Backbone interact. energy: -1.747 local terms energy: -249.353582 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -807.745478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.745478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.690694 (E_RNA) where: Base-Base interactions energy: -577.795 where: short stacking energy: -254.548 Base-Backbone interact. energy: -1.043 local terms energy: -229.852724 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -63.697 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: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -806.363809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.363809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.804774 (E_RNA) where: Base-Base interactions energy: -573.490 where: short stacking energy: -251.565 Base-Backbone interact. energy: -1.395 local terms energy: -232.919699 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -766.191249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.191249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.755149 (E_RNA) where: Base-Base interactions energy: -538.587 where: short stacking energy: -248.823 Base-Backbone interact. energy: -1.265 local terms energy: -226.903610 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -67.918 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: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -719.136473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.136473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.793906 (E_RNA) where: Base-Base interactions energy: -503.425 where: short stacking energy: -217.202 Base-Backbone interact. energy: 0.526 local terms energy: -217.894844 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -52.923 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: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -907.431953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.431953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.035424 (E_RNA) where: Base-Base interactions energy: -648.604 where: short stacking energy: -288.814 Base-Backbone interact. energy: -0.661 local terms energy: -259.770580 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -79.807 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: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -921.729457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.729457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.831582 (E_RNA) where: Base-Base interactions energy: -645.862 where: short stacking energy: -283.242 Base-Backbone interact. energy: -1.124 local terms energy: -274.845519 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -62.927 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -80.798 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -887.603326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.603326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.969182 (E_RNA) where: Base-Base interactions energy: -625.272 where: short stacking energy: -275.369 Base-Backbone interact. energy: -0.012 local terms energy: -262.685629 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -63.197 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: 6 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -838.861751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.861751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.250813 (E_RNA) where: Base-Base interactions energy: -595.952 where: short stacking energy: -254.157 Base-Backbone interact. energy: -1.182 local terms energy: -242.116974 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -68.398 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -813.962250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.962250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.936775 (E_RNA) where: Base-Base interactions energy: -567.789 where: short stacking energy: -250.065 Base-Backbone interact. energy: -0.785 local terms energy: -246.363178 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -67.545 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -791.465316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.465316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.178866 (E_RNA) where: Base-Base interactions energy: -565.161 where: short stacking energy: -246.081 Base-Backbone interact. energy: -0.793 local terms energy: -226.225092 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -59.648 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -782.877832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.877832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.366778 (E_RNA) where: Base-Base interactions energy: -558.773 where: short stacking energy: -246.672 Base-Backbone interact. energy: -2.320 local terms energy: -222.272964 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -63.109 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -693.050867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.050867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.106807 (E_RNA) where: Base-Base interactions energy: -504.031 where: short stacking energy: -222.192 Base-Backbone interact. energy: -1.085 local terms energy: -190.990840 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -54.209 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -925.517965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.517965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.560218 (E_RNA) where: Base-Base interactions energy: -644.476 where: short stacking energy: -274.816 Base-Backbone interact. energy: -1.232 local terms energy: -280.851787 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -47.980 tors. eta vs tors. theta energy: -71.618 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: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -911.906584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.906584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.054788 (E_RNA) where: Base-Base interactions energy: -642.589 where: short stacking energy: -297.363 Base-Backbone interact. energy: -1.727 local terms energy: -267.738194 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -81.072 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -890.672067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.672067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.841279 (E_RNA) where: Base-Base interactions energy: -640.769 where: short stacking energy: -260.691 Base-Backbone interact. energy: -1.036 local terms energy: -249.036465 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -64.207 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -846.473763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.473763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.323127 (E_RNA) where: Base-Base interactions energy: -601.627 where: short stacking energy: -255.060 Base-Backbone interact. energy: -1.472 local terms energy: -244.224176 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -67.863 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -834.682494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.682494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.991444 (E_RNA) where: Base-Base interactions energy: -589.533 where: short stacking energy: -255.876 Base-Backbone interact. energy: -1.039 local terms energy: -244.419172 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -68.564 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -812.359092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.359092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.852383 (E_RNA) where: Base-Base interactions energy: -573.399 where: short stacking energy: -250.619 Base-Backbone interact. energy: 0.362 local terms energy: -239.815790 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -63.132 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: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -785.614496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.614496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.188217 (E_RNA) where: Base-Base interactions energy: -553.611 where: short stacking energy: -239.064 Base-Backbone interact. energy: 2.660 local terms energy: -235.236590 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -62.871 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -713.591198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.591198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.274334 (E_RNA) where: Base-Base interactions energy: -500.890 where: short stacking energy: -202.451 Base-Backbone interact. energy: 2.471 local terms energy: -216.855398 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -923.117830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.117830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.541671 (E_RNA) where: Base-Base interactions energy: -648.028 where: short stacking energy: -269.069 Base-Backbone interact. energy: -0.677 local terms energy: -275.836674 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -76.698 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: 7 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -924.454676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.454676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.547259 (E_RNA) where: Base-Base interactions energy: -648.049 where: short stacking energy: -294.164 Base-Backbone interact. energy: -0.659 local terms energy: -275.839665 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -82.438 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -901.562083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.562083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.935654 (E_RNA) where: Base-Base interactions energy: -640.815 where: short stacking energy: -274.586 Base-Backbone interact. energy: -1.150 local terms energy: -259.970886 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -77.735 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: 8 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -863.534788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.534788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.609416 (E_RNA) where: Base-Base interactions energy: -624.155 where: short stacking energy: -271.531 Base-Backbone interact. energy: 1.521 local terms energy: -240.974936 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -73.449 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -849.638042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.638042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.930134 (E_RNA) where: Base-Base interactions energy: -606.404 where: short stacking energy: -268.939 Base-Backbone interact. energy: -0.739 local terms energy: -242.787369 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -74.359 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -799.806385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.806385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.447925 (E_RNA) where: Base-Base interactions energy: -573.404 where: short stacking energy: -254.960 Base-Backbone interact. energy: 1.332 local terms energy: -228.375903 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -66.150 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -749.557793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.557793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.091511 (E_RNA) where: Base-Base interactions energy: -521.164 where: short stacking energy: -228.077 Base-Backbone interact. energy: -0.735 local terms energy: -229.192835 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -61.364 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -708.876963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.876963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.602908 (E_RNA) where: Base-Base interactions energy: -493.737 where: short stacking energy: -198.855 Base-Backbone interact. energy: -0.488 local terms energy: -215.378302 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -57.499 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: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -939.001879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.001879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.209420 (E_RNA) where: Base-Base interactions energy: -667.143 where: short stacking energy: -313.966 Base-Backbone interact. energy: -0.976 local terms energy: -271.090300 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -86.401 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: 1 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -923.004512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.004512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.441834 (E_RNA) where: Base-Base interactions energy: -649.591 where: short stacking energy: -285.369 Base-Backbone interact. energy: -1.689 local terms energy: -273.161998 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -76.353 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: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -903.804302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.804302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.906537 (E_RNA) where: Base-Base interactions energy: -652.983 where: short stacking energy: -286.179 Base-Backbone interact. energy: -1.602 local terms energy: -249.321088 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -72.647 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -872.282725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.282725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.615483 (E_RNA) where: Base-Base interactions energy: -609.076 where: short stacking energy: -278.335 Base-Backbone interact. energy: -1.912 local terms energy: -261.627399 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -77.477 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: 274 Temperature: 1.157143 Total energy: -807.139128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.139128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.481695 (E_RNA) where: Base-Base interactions energy: -578.533 where: short stacking energy: -254.106 Base-Backbone interact. energy: -2.245 local terms energy: -227.704065 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -67.766 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: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -815.424763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.424763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.231831 (E_RNA) where: Base-Base interactions energy: -564.448 where: short stacking energy: -245.218 Base-Backbone interact. energy: -2.577 local terms energy: -249.207390 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -63.145 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: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -819.913149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.913149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.522167 (E_RNA) where: Base-Base interactions energy: -576.476 where: short stacking energy: -255.561 Base-Backbone interact. energy: -0.343 local terms energy: -243.702588 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -69.724 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -744.218998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.218998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.249811 (E_RNA) where: Base-Base interactions energy: -532.092 where: short stacking energy: -226.269 Base-Backbone interact. energy: -1.344 local terms energy: -212.813262 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -62.138 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: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -945.057413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.057413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.247173 (E_RNA) where: Base-Base interactions energy: -667.254 where: short stacking energy: -299.616 Base-Backbone interact. energy: -1.818 local terms energy: -276.175131 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -83.006 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -926.258459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.258459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.781720 (E_RNA) where: Base-Base interactions energy: -661.283 where: short stacking energy: -284.039 Base-Backbone interact. energy: -0.883 local terms energy: -264.615917 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -71.448 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -886.290384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.290384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.824143 (E_RNA) where: Base-Base interactions energy: -636.986 where: short stacking energy: -278.790 Base-Backbone interact. energy: -0.032 local terms energy: -249.805826 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -71.796 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -877.780866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.780866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.352351 (E_RNA) where: Base-Base interactions energy: -635.598 where: short stacking energy: -276.993 Base-Backbone interact. energy: -0.009 local terms energy: -242.746046 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -75.319 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -849.472111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.472111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.534270 (E_RNA) where: Base-Base interactions energy: -592.043 where: short stacking energy: -265.408 Base-Backbone interact. energy: -1.725 local terms energy: -256.766079 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -65.623 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -825.434786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.434786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.947495 (E_RNA) where: Base-Base interactions energy: -582.936 where: short stacking energy: -255.777 Base-Backbone interact. energy: -2.333 local terms energy: -240.678230 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -66.045 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -778.312437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.312437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.188891 (E_RNA) where: Base-Base interactions energy: -572.592 where: short stacking energy: -249.351 Base-Backbone interact. energy: 1.245 local terms energy: -207.841238 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -65.813 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -735.617219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.617219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.851048 (E_RNA) where: Base-Base interactions energy: -520.925 where: short stacking energy: -220.830 Base-Backbone interact. energy: -0.548 local terms energy: -216.378716 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -60.893 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: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -920.787064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.787064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.995963 (E_RNA) where: Base-Base interactions energy: -655.385 where: short stacking energy: -273.827 Base-Backbone interact. energy: -2.541 local terms energy: -263.069960 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -72.490 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -929.731126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.731126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.830309 (E_RNA) where: Base-Base interactions energy: -644.229 where: short stacking energy: -282.076 Base-Backbone interact. energy: -2.049 local terms energy: -283.552262 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -81.830 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -886.105899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.105899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.335490 (E_RNA) where: Base-Base interactions energy: -637.787 where: short stacking energy: -267.908 Base-Backbone interact. energy: 0.672 local terms energy: -249.220557 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -74.920 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -851.861484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.861484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.101355 (E_RNA) where: Base-Base interactions energy: -603.985 where: short stacking energy: -261.655 Base-Backbone interact. energy: -0.665 local terms energy: -247.451138 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -74.340 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: 4 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -851.238082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.238082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.512405 (E_RNA) where: Base-Base interactions energy: -597.958 where: short stacking energy: -267.856 Base-Backbone interact. energy: -0.280 local terms energy: -253.273808 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -73.966 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -830.139518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.139518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.440591 (E_RNA) where: Base-Base interactions energy: -586.665 where: short stacking energy: -265.450 Base-Backbone interact. energy: -2.144 local terms energy: -242.631558 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -69.259 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -751.304653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.304653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.331151 (E_RNA) where: Base-Base interactions energy: -543.465 where: short stacking energy: -227.126 Base-Backbone interact. energy: -0.408 local terms energy: -209.457929 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -747.120623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.120623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.704970 (E_RNA) where: Base-Base interactions energy: -535.880 where: short stacking energy: -234.526 Base-Backbone interact. energy: -0.884 local terms energy: -210.940315 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -65.016 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: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -924.910839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.910839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.991316 (E_RNA) where: Base-Base interactions energy: -663.151 where: short stacking energy: -280.126 Base-Backbone interact. energy: -0.146 local terms energy: -261.693534 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -73.358 Dist. restrs. and SS energy: 0.080 (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: 8 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -924.376970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.376970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.568131 (E_RNA) where: Base-Base interactions energy: -655.682 where: short stacking energy: -292.389 Base-Backbone interact. energy: -1.721 local terms energy: -267.164583 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -82.772 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: 7 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -925.255812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.255812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.804940 (E_RNA) where: Base-Base interactions energy: -648.017 where: short stacking energy: -292.650 Base-Backbone interact. energy: -1.009 local terms energy: -276.779362 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -83.121 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -877.078171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.078171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.399138 (E_RNA) where: Base-Base interactions energy: -616.697 where: short stacking energy: -275.351 Base-Backbone interact. energy: -1.172 local terms energy: -259.530215 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -74.549 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -834.509648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.509648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.057573 (E_RNA) where: Base-Base interactions energy: -590.516 where: short stacking energy: -253.341 Base-Backbone interact. energy: -1.322 local terms energy: -243.220466 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -73.730 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -800.586883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.586883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.198203 (E_RNA) where: Base-Base interactions energy: -571.801 where: short stacking energy: -249.452 Base-Backbone interact. energy: -2.061 local terms energy: -227.335389 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -65.328 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: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -746.563625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.563625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.329951 (E_RNA) where: Base-Base interactions energy: -534.473 where: short stacking energy: -234.630 Base-Backbone interact. energy: -1.251 local terms energy: -214.605808 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -58.948 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -734.581845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.581845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.617153 (E_RNA) where: Base-Base interactions energy: -519.189 where: short stacking energy: -222.994 Base-Backbone interact. energy: -1.062 local terms energy: -215.366250 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -935.834288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.834288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.979734 (E_RNA) where: Base-Base interactions energy: -662.876 where: short stacking energy: -289.911 Base-Backbone interact. energy: 0.052 local terms energy: -273.155424 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -80.788 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -928.090025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.090025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.640938 (E_RNA) where: Base-Base interactions energy: -646.347 where: short stacking energy: -281.823 Base-Backbone interact. energy: -2.686 local terms energy: -279.607362 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -80.557 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: 278 Temperature: 1.028571 Total energy: -897.850346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.850346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.064735 (E_RNA) where: Base-Base interactions energy: -627.660 where: short stacking energy: -288.159 Base-Backbone interact. energy: -0.720 local terms energy: -269.684290 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -53.076 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -82.152 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: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -863.706638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.706638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.688768 (E_RNA) where: Base-Base interactions energy: -613.825 where: short stacking energy: -273.461 Base-Backbone interact. energy: -0.937 local terms energy: -249.926552 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -79.427 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: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -851.028417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.028417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.349526 (E_RNA) where: Base-Base interactions energy: -609.981 where: short stacking energy: -271.552 Base-Backbone interact. energy: -2.115 local terms energy: -239.252936 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -76.618 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: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -787.363159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.363159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.351780 (E_RNA) where: Base-Base interactions energy: -554.253 where: short stacking energy: -228.625 Base-Backbone interact. energy: -1.631 local terms energy: -233.468492 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -63.378 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: 5 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -745.275944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.275944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.910505 (E_RNA) where: Base-Base interactions energy: -510.018 where: short stacking energy: -217.233 Base-Backbone interact. energy: -0.289 local terms energy: -238.603863 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -55.785 Dist. restrs. and SS energy: 3.635 (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: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -745.204470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.204470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.763638 (E_RNA) where: Base-Base interactions energy: -542.672 where: short stacking energy: -240.227 Base-Backbone interact. energy: -0.652 local terms energy: -204.439569 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -949.810930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.810930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.120028 (E_RNA) where: Base-Base interactions energy: -675.693 where: short stacking energy: -292.608 Base-Backbone interact. energy: -0.309 local terms energy: -274.118008 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -62.463 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -74.621 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -894.565192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.565192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.129909 (E_RNA) where: Base-Base interactions energy: -635.910 where: short stacking energy: -278.771 Base-Backbone interact. energy: -1.126 local terms energy: -258.094575 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -70.291 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: 7 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -888.055523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.055523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.700949 (E_RNA) where: Base-Base interactions energy: -629.324 where: short stacking energy: -275.225 Base-Backbone interact. energy: -0.504 local terms energy: -258.872925 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -853.224031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.224031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.619499 (E_RNA) where: Base-Base interactions energy: -600.358 where: short stacking energy: -272.947 Base-Backbone interact. energy: -0.262 local terms energy: -252.999722 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -75.236 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: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -837.092986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.092986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.870627 (E_RNA) where: Base-Base interactions energy: -593.966 where: short stacking energy: -269.740 Base-Backbone interact. energy: -0.754 local terms energy: -243.151001 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -75.607 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: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -752.006090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.006090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.509408 (E_RNA) where: Base-Base interactions energy: -528.461 where: short stacking energy: -227.222 Base-Backbone interact. energy: -2.260 local terms energy: -222.788521 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -772.567625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.567625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.148083 (E_RNA) where: Base-Base interactions energy: -553.129 where: short stacking energy: -236.535 Base-Backbone interact. energy: 0.433 local terms energy: -220.452831 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -69.239 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: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -720.901853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.901853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.485222 (E_RNA) where: Base-Base interactions energy: -524.466 where: short stacking energy: -224.680 Base-Backbone interact. energy: -0.705 local terms energy: -197.314231 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -55.834 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -939.051653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.051653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.252920 (E_RNA) where: Base-Base interactions energy: -664.557 where: short stacking energy: -294.399 Base-Backbone interact. energy: -2.951 local terms energy: -271.744709 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -77.922 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -915.783278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.783278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.028463 (E_RNA) where: Base-Base interactions energy: -654.572 where: short stacking energy: -294.006 Base-Backbone interact. energy: -2.495 local terms energy: -258.961725 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -74.971 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: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -908.937559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.937559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.247759 (E_RNA) where: Base-Base interactions energy: -641.540 where: short stacking energy: -283.296 Base-Backbone interact. energy: 0.365 local terms energy: -268.073655 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -77.254 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: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -882.045637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.045637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.250255 (E_RNA) where: Base-Base interactions energy: -622.728 where: short stacking energy: -276.040 Base-Backbone interact. energy: -1.282 local terms energy: -258.240604 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -72.781 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -820.667123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.667123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.820021 (E_RNA) where: Base-Base interactions energy: -597.819 where: short stacking energy: -259.903 Base-Backbone interact. energy: 1.400 local terms energy: -224.400757 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -68.399 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -767.058649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.058649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.741152 (E_RNA) where: Base-Base interactions energy: -556.913 where: short stacking energy: -234.830 Base-Backbone interact. energy: -0.832 local terms energy: -210.996368 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -62.115 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -763.694934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.694934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.858678 (E_RNA) where: Base-Base interactions energy: -542.423 where: short stacking energy: -244.210 Base-Backbone interact. energy: -0.148 local terms energy: -222.287974 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -59.122 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: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -715.003785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.003785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.133548 (E_RNA) where: Base-Base interactions energy: -503.660 where: short stacking energy: -217.236 Base-Backbone interact. energy: -0.926 local terms energy: -212.546778 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -60.222 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: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -950.495701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.495701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.013292 (E_RNA) where: Base-Base interactions energy: -670.811 where: short stacking energy: -308.258 Base-Backbone interact. energy: -2.226 local terms energy: -277.976500 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -84.625 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: 281 Temperature: 0.964286 Total energy: -903.662420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.662420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.902699 (E_RNA) where: Base-Base interactions energy: -657.111 where: short stacking energy: -283.233 Base-Backbone interact. energy: 0.052 local terms energy: -246.843150 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -72.793 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: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -883.254147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.254147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.755544 (E_RNA) where: Base-Base interactions energy: -623.889 where: short stacking energy: -281.665 Base-Backbone interact. energy: -0.173 local terms energy: -259.693207 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -60.899 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -79.308 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: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -847.860505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.860505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.081224 (E_RNA) where: Base-Base interactions energy: -591.046 where: short stacking energy: -261.212 Base-Backbone interact. energy: -1.655 local terms energy: -255.379610 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -75.466 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -821.754496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.754496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.357642 (E_RNA) where: Base-Base interactions energy: -576.724 where: short stacking energy: -254.897 Base-Backbone interact. energy: -1.554 local terms energy: -244.079768 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -76.083 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: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -765.405742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.405742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.363649 (E_RNA) where: Base-Base interactions energy: -541.005 where: short stacking energy: -230.183 Base-Backbone interact. energy: -1.401 local terms energy: -223.957163 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -64.385 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: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -755.080583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.080583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.418611 (E_RNA) where: Base-Base interactions energy: -536.406 where: short stacking energy: -239.642 Base-Backbone interact. energy: -1.283 local terms energy: -218.728957 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -60.023 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -734.117919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.117919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.037321 (E_RNA) where: Base-Base interactions energy: -530.157 where: short stacking energy: -222.318 Base-Backbone interact. energy: -1.785 local terms energy: -204.095337 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -949.139525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.139525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.197166 (E_RNA) where: Base-Base interactions energy: -663.458 where: short stacking energy: -282.630 Base-Backbone interact. energy: -3.669 local terms energy: -282.070079 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -57.398 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -79.209 Dist. restrs. and SS energy: 0.058 (S_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: 282 Temperature: 0.964286 Total energy: -899.324181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.324181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.632104 (E_RNA) where: Base-Base interactions energy: -632.705 where: short stacking energy: -264.592 Base-Backbone interact. energy: -2.901 local terms energy: -264.026005 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -71.617 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -891.194562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.194562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.333022 (E_RNA) where: Base-Base interactions energy: -624.345 where: short stacking energy: -278.862 Base-Backbone interact. energy: -1.585 local terms energy: -265.403738 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -78.309 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -852.284700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.284700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.614770 (E_RNA) where: Base-Base interactions energy: -584.905 where: short stacking energy: -256.111 Base-Backbone interact. energy: -0.886 local terms energy: -266.824014 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -73.102 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -817.850373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.850373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.986955 (E_RNA) where: Base-Base interactions energy: -574.899 where: short stacking energy: -258.582 Base-Backbone interact. energy: 0.998 local terms energy: -245.085418 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -71.334 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -769.846479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.846479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.497829 (E_RNA) where: Base-Base interactions energy: -545.299 where: short stacking energy: -238.600 Base-Backbone interact. energy: 0.722 local terms energy: -225.921117 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -62.239 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: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -765.563658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.563658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.221650 (E_RNA) where: Base-Base interactions energy: -552.040 where: short stacking energy: -235.753 Base-Backbone interact. energy: -1.646 local terms energy: -214.535828 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -60.274 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: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -730.334510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.334510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.302927 (E_RNA) where: Base-Base interactions energy: -534.330 where: short stacking energy: -233.986 Base-Backbone interact. energy: -1.711 local terms energy: -195.262209 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -58.698 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: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -942.823678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.823678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.078162 (E_RNA) where: Base-Base interactions energy: -663.314 where: short stacking energy: -284.353 Base-Backbone interact. energy: -2.372 local terms energy: -277.391883 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -73.945 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -931.127433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.127433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.296457 (E_RNA) where: Base-Base interactions energy: -667.136 where: short stacking energy: -286.720 Base-Backbone interact. energy: -0.925 local terms energy: -263.235168 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -73.205 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -882.921531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.921531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.318909 (E_RNA) where: Base-Base interactions energy: -618.129 where: short stacking energy: -289.433 Base-Backbone interact. energy: -0.861 local terms energy: -264.328027 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -76.957 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -862.031731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.031731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.266319 (E_RNA) where: Base-Base interactions energy: -609.516 where: short stacking energy: -266.375 Base-Backbone interact. energy: -0.868 local terms energy: -251.882014 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -73.679 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -811.682392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.682392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.599322 (E_RNA) where: Base-Base interactions energy: -579.384 where: short stacking energy: -254.539 Base-Backbone interact. energy: 2.051 local terms energy: -235.266224 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -72.407 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: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -794.066134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.066134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.992977 (E_RNA) where: Base-Base interactions energy: -568.494 where: short stacking energy: -244.268 Base-Backbone interact. energy: -1.980 local terms energy: -225.519334 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -68.411 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: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -752.254678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.254678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.235756 (E_RNA) where: Base-Base interactions energy: -534.348 where: short stacking energy: -229.972 Base-Backbone interact. energy: -1.012 local terms energy: -217.875877 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -60.200 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: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -740.736376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.736376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.599679 (E_RNA) where: Base-Base interactions energy: -521.507 where: short stacking energy: -223.877 Base-Backbone interact. energy: -2.256 local terms energy: -217.836995 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -55.870 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: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -922.291849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.291849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.217203 (E_RNA) where: Base-Base interactions energy: -659.690 where: short stacking energy: -282.246 Base-Backbone interact. energy: -1.128 local terms energy: -262.399100 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -45.076 tors. eta vs tors. theta energy: -71.729 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: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -957.789669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.789669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.077569 (E_RNA) where: Base-Base interactions energy: -678.686 where: short stacking energy: -294.414 Base-Backbone interact. energy: -0.944 local terms energy: -278.447606 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -77.702 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: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -869.438122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.438122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.844848 (E_RNA) where: Base-Base interactions energy: -611.690 where: short stacking energy: -262.223 Base-Backbone interact. energy: 0.313 local terms energy: -258.467626 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -866.213990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.213990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.517425 (E_RNA) where: Base-Base interactions energy: -605.704 where: short stacking energy: -276.446 Base-Backbone interact. energy: -1.560 local terms energy: -259.253653 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -70.938 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: 3 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -798.463914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.463914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.353928 (E_RNA) where: Base-Base interactions energy: -565.091 where: short stacking energy: -246.078 Base-Backbone interact. energy: -0.958 local terms energy: -236.305087 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -796.742440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.742440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.309727 (E_RNA) where: Base-Base interactions energy: -554.768 where: short stacking energy: -262.782 Base-Backbone interact. energy: -0.153 local terms energy: -242.388181 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -71.001 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -774.668312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.668312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.898926 (E_RNA) where: Base-Base interactions energy: -549.250 where: short stacking energy: -244.498 Base-Backbone interact. energy: 1.556 local terms energy: -227.205194 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -68.542 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -724.887500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.887500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.521004 (E_RNA) where: Base-Base interactions energy: -503.316 where: short stacking energy: -216.146 Base-Backbone interact. energy: -0.804 local terms energy: -221.401526 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -62.144 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: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -946.105685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.105685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.381385 (E_RNA) where: Base-Base interactions energy: -675.873 where: short stacking energy: -299.647 Base-Backbone interact. energy: -1.880 local terms energy: -268.628665 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -79.887 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -939.540237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.540237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.674118 (E_RNA) where: Base-Base interactions energy: -679.309 where: short stacking energy: -290.065 Base-Backbone interact. energy: -0.814 local terms energy: -259.551834 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -58.514 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -78.850 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -871.462812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.462812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.308519 (E_RNA) where: Base-Base interactions energy: -612.325 where: short stacking energy: -268.585 Base-Backbone interact. energy: -2.602 local terms energy: -257.382400 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -67.711 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: 7 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -872.541941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.541941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.645453 (E_RNA) where: Base-Base interactions energy: -599.656 where: short stacking energy: -275.614 Base-Backbone interact. energy: -0.969 local terms energy: -272.021070 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -74.165 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -809.810194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.810194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.701676 (E_RNA) where: Base-Base interactions energy: -583.051 where: short stacking energy: -248.332 Base-Backbone interact. energy: -2.161 local terms energy: -226.489394 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -65.706 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -802.836558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.836558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.985995 (E_RNA) where: Base-Base interactions energy: -586.688 where: short stacking energy: -263.076 Base-Backbone interact. energy: 0.952 local terms energy: -217.250137 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -62.317 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -785.655338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.655338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.075405 (E_RNA) where: Base-Base interactions energy: -572.460 where: short stacking energy: -248.496 Base-Backbone interact. energy: -0.322 local terms energy: -213.293628 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -67.122 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: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -759.589205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.589205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.933554 (E_RNA) where: Base-Base interactions energy: -538.365 where: short stacking energy: -240.365 Base-Backbone interact. energy: -0.981 local terms energy: -222.586903 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -72.752 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: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -960.515353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.515353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.759869 (E_RNA) where: Base-Base interactions energy: -694.441 where: short stacking energy: -305.658 Base-Backbone interact. energy: -1.334 local terms energy: -264.984562 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -76.692 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: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -936.291061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.291061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.468001 (E_RNA) where: Base-Base interactions energy: -656.885 where: short stacking energy: -288.179 Base-Backbone interact. energy: 0.924 local terms energy: -280.506680 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -55.792 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -78.909 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -876.621593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.621593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.402275 (E_RNA) where: Base-Base interactions energy: -600.026 where: short stacking energy: -282.524 Base-Backbone interact. energy: -2.483 local terms energy: -274.893771 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -42.747 tors. eta vs tors. theta energy: -78.673 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: 1 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -853.561418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.561418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.112402 (E_RNA) where: Base-Base interactions energy: -602.812 where: short stacking energy: -264.241 Base-Backbone interact. energy: -4.441 local terms energy: -246.859401 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -73.655 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: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -801.696747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.696747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.667036 (E_RNA) where: Base-Base interactions energy: -594.812 where: short stacking energy: -264.109 Base-Backbone interact. energy: -0.376 local terms energy: -209.479002 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -73.793 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -780.952482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.952482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.703590 (E_RNA) where: Base-Base interactions energy: -550.095 where: short stacking energy: -246.170 Base-Backbone interact. energy: -1.737 local terms energy: -229.871833 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -66.458 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -794.539877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.539877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.216105 (E_RNA) where: Base-Base interactions energy: -570.868 where: short stacking energy: -254.704 Base-Backbone interact. energy: -0.553 local terms energy: -223.795866 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -65.679 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: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -728.122183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.122183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.223200 (E_RNA) where: Base-Base interactions energy: -516.542 where: short stacking energy: -225.079 Base-Backbone interact. energy: -1.324 local terms energy: -212.356466 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -61.478 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: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -949.512562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.512562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.796864 (E_RNA) where: Base-Base interactions energy: -675.183 where: short stacking energy: -289.198 Base-Backbone interact. energy: -1.677 local terms energy: -272.936430 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -42.915 tors. eta vs tors. theta energy: -74.848 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: 8 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -941.397706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.397706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.647859 (E_RNA) where: Base-Base interactions energy: -663.989 where: short stacking energy: -274.381 Base-Backbone interact. energy: -1.423 local terms energy: -276.235107 where: bonds (distance) C4'-P energy: -55.564 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -77.848 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -886.116095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.116095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.450671 (E_RNA) where: Base-Base interactions energy: -634.419 where: short stacking energy: -284.777 Base-Backbone interact. energy: -0.431 local terms energy: -251.600978 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -74.406 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: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -849.257104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.257104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.598197 (E_RNA) where: Base-Base interactions energy: -592.876 where: short stacking energy: -255.657 Base-Backbone interact. energy: -1.479 local terms energy: -255.243072 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -75.725 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: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -800.349899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.349899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.988236 (E_RNA) where: Base-Base interactions energy: -565.511 where: short stacking energy: -245.767 Base-Backbone interact. energy: 2.647 local terms energy: -241.124647 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -59.462 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -800.363194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.363194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.526653 (E_RNA) where: Base-Base interactions energy: -585.680 where: short stacking energy: -253.240 Base-Backbone interact. energy: -0.872 local terms energy: -213.974601 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -73.301 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -774.124805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.124805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.347152 (E_RNA) where: Base-Base interactions energy: -552.045 where: short stacking energy: -241.423 Base-Backbone interact. energy: -0.192 local terms energy: -222.110427 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -67.534 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: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -752.460319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.460319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.703569 (E_RNA) where: Base-Base interactions energy: -537.669 where: short stacking energy: -241.751 Base-Backbone interact. energy: -0.156 local terms energy: -215.877940 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -72.407 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -919.860915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.860915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.267332 (E_RNA) where: Base-Base interactions energy: -659.213 where: short stacking energy: -272.733 Base-Backbone interact. energy: -0.863 local terms energy: -260.191398 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -74.095 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -942.428796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.428796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.790354 (E_RNA) where: Base-Base interactions energy: -679.599 where: short stacking energy: -304.070 Base-Backbone interact. energy: -1.230 local terms energy: -261.960651 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -78.024 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -897.989590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.989590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.349144 (E_RNA) where: Base-Base interactions energy: -631.141 where: short stacking energy: -296.469 Base-Backbone interact. energy: -0.623 local terms energy: -266.585679 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -77.150 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -853.909565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.909565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.998237 (E_RNA) where: Base-Base interactions energy: -604.513 where: short stacking energy: -258.192 Base-Backbone interact. energy: -1.274 local terms energy: -248.211093 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -72.530 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -818.309909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.309909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.135239 (E_RNA) where: Base-Base interactions energy: -582.114 where: short stacking energy: -258.104 Base-Backbone interact. energy: 1.571 local terms energy: -238.592569 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -71.655 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: 3 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -808.624124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.624124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.445388 (E_RNA) where: Base-Base interactions energy: -572.335 where: short stacking energy: -251.661 Base-Backbone interact. energy: -0.901 local terms energy: -238.209549 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -69.465 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -769.528455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.528455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.176770 (E_RNA) where: Base-Base interactions energy: -547.571 where: short stacking energy: -231.953 Base-Backbone interact. energy: -0.484 local terms energy: -222.121274 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -56.624 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: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -703.205388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.205388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.101522 (E_RNA) where: Base-Base interactions energy: -506.948 where: short stacking energy: -210.663 Base-Backbone interact. energy: -1.492 local terms energy: -196.661584 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -56.799 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -954.906169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.906169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.008353 (E_RNA) where: Base-Base interactions energy: -675.772 where: short stacking energy: -289.897 Base-Backbone interact. energy: -1.248 local terms energy: -277.988725 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -59.736 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -78.811 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -924.278786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.278786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.402823 (E_RNA) where: Base-Base interactions energy: -659.992 where: short stacking energy: -289.381 Base-Backbone interact. energy: -0.760 local terms energy: -263.651342 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -71.338 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -870.437074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.437074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.927683 (E_RNA) where: Base-Base interactions energy: -603.679 where: short stacking energy: -271.503 Base-Backbone interact. energy: -2.471 local terms energy: -264.777963 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -78.675 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -874.466909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.466909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.660605 (E_RNA) where: Base-Base interactions energy: -615.704 where: short stacking energy: -279.791 Base-Backbone interact. energy: 1.348 local terms energy: -260.304225 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -74.118 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: 5 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -804.902971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.902971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.131746 (E_RNA) where: Base-Base interactions energy: -573.550 where: short stacking energy: -253.668 Base-Backbone interact. energy: -0.485 local terms energy: -231.096818 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -66.900 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: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -797.617980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.617980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.178910 (E_RNA) where: Base-Base interactions energy: -561.981 where: short stacking energy: -247.661 Base-Backbone interact. energy: -0.448 local terms energy: -238.750061 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -66.401 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -798.357518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.357518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.720323 (E_RNA) where: Base-Base interactions energy: -585.365 where: short stacking energy: -268.185 Base-Backbone interact. energy: -0.108 local terms energy: -213.246802 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -70.035 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: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -736.809323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.809323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.229517 (E_RNA) where: Base-Base interactions energy: -533.574 where: short stacking energy: -239.767 Base-Backbone interact. energy: -2.165 local terms energy: -203.490769 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -53.919 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -62.796 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: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -939.179565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.179565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.304711 (E_RNA) where: Base-Base interactions energy: -677.253 where: short stacking energy: -295.937 Base-Backbone interact. energy: -0.257 local terms energy: -261.794729 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -73.647 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -932.213903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.213903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.574771 (E_RNA) where: Base-Base interactions energy: -666.284 where: short stacking energy: -290.861 Base-Backbone interact. energy: -1.459 local terms energy: -264.832093 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -75.405 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: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -889.867279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.867279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.585070 (E_RNA) where: Base-Base interactions energy: -629.931 where: short stacking energy: -286.222 Base-Backbone interact. energy: -0.928 local terms energy: -259.725530 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -78.804 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: 1 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -859.246226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.246226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.606981 (E_RNA) where: Base-Base interactions energy: -598.928 where: short stacking energy: -264.846 Base-Backbone interact. energy: -0.740 local terms energy: -259.939095 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -72.368 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: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -793.765002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.765002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.602394 (E_RNA) where: Base-Base interactions energy: -555.288 where: short stacking energy: -232.192 Base-Backbone interact. energy: -1.596 local terms energy: -237.718060 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -54.115 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: 290 Temperature: 1.221429 Total energy: -779.432540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.432540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.638817 (E_RNA) where: Base-Base interactions energy: -556.394 where: short stacking energy: -237.942 Base-Backbone interact. energy: -0.914 local terms energy: -222.330837 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -64.950 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -788.012823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.012823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.487999 (E_RNA) where: Base-Base interactions energy: -562.831 where: short stacking energy: -244.363 Base-Backbone interact. energy: 0.319 local terms energy: -225.975848 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -65.925 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -740.292239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.292239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.447740 (E_RNA) where: Base-Base interactions energy: -531.544 where: short stacking energy: -227.795 Base-Backbone interact. energy: 0.325 local terms energy: -210.229214 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -65.774 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -912.079395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.079395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.542540 (E_RNA) where: Base-Base interactions energy: -656.733 where: short stacking energy: -276.636 Base-Backbone interact. energy: -2.721 local terms energy: -253.089009 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -61.606 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -68.898 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -923.658939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.658939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.793895 (E_RNA) where: Base-Base interactions energy: -662.536 where: short stacking energy: -278.209 Base-Backbone interact. energy: 0.861 local terms energy: -262.118901 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -55.514 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -69.021 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -856.127217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.127217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.412459 (E_RNA) where: Base-Base interactions energy: -608.664 where: short stacking energy: -280.721 Base-Backbone interact. energy: 0.671 local terms energy: -248.419322 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -76.026 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: 1 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -849.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.423139 (E_RNA) where: Base-Base interactions energy: -584.902 where: short stacking energy: -244.899 Base-Backbone interact. energy: -1.064 local terms energy: -264.457002 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -74.536 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -792.636864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.636864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.627027 (E_RNA) where: Base-Base interactions energy: -586.131 where: short stacking energy: -260.920 Base-Backbone interact. energy: -0.947 local terms energy: -207.549725 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -63.204 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: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -794.710624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.710624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.132419 (E_RNA) where: Base-Base interactions energy: -555.572 where: short stacking energy: -249.961 Base-Backbone interact. energy: -2.538 local terms energy: -237.022393 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -56.768 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: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -768.483198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.483198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.561812 (E_RNA) where: Base-Base interactions energy: -551.916 where: short stacking energy: -226.725 Base-Backbone interact. energy: 2.916 local terms energy: -220.561690 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -58.798 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: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -731.223326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.223326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.935264 (E_RNA) where: Base-Base interactions energy: -522.305 where: short stacking energy: -223.748 Base-Backbone interact. energy: -0.203 local terms energy: -209.426720 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -51.899 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: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -936.669831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.669831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.835051 (E_RNA) where: Base-Base interactions energy: -669.864 where: short stacking energy: -277.470 Base-Backbone interact. energy: -1.438 local terms energy: -265.533486 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -72.468 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -919.164905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.164905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.441209 (E_RNA) where: Base-Base interactions energy: -654.651 where: short stacking energy: -280.461 Base-Backbone interact. energy: -2.942 local terms energy: -261.847569 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -72.700 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -884.038594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.038594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.374928 (E_RNA) where: Base-Base interactions energy: -612.336 where: short stacking energy: -281.032 Base-Backbone interact. energy: -0.947 local terms energy: -271.091372 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -77.857 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: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -850.772936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.772936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.388736 (E_RNA) where: Base-Base interactions energy: -596.878 where: short stacking energy: -252.384 Base-Backbone interact. energy: -2.292 local terms energy: -252.218288 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -69.168 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: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -854.348132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.348132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.464325 (E_RNA) where: Base-Base interactions energy: -607.171 where: short stacking energy: -261.221 Base-Backbone interact. energy: -0.550 local terms energy: -246.743034 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -66.265 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -778.423748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.423748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.944143 (E_RNA) where: Base-Base interactions energy: -566.408 where: short stacking energy: -239.833 Base-Backbone interact. energy: -0.642 local terms energy: -213.894152 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -62.402 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -749.016198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.016198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.183724 (E_RNA) where: Base-Base interactions energy: -528.858 where: short stacking energy: -227.409 Base-Backbone interact. energy: -1.049 local terms energy: -220.277640 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -62.955 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -757.825264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.825264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.613426 (E_RNA) where: Base-Base interactions energy: -552.311 where: short stacking energy: -229.388 Base-Backbone interact. energy: -0.894 local terms energy: -205.408874 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -947.577187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.577187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.108028 (E_RNA) where: Base-Base interactions energy: -671.819 where: short stacking energy: -301.743 Base-Backbone interact. energy: -1.751 local terms energy: -274.538362 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -60.379 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -76.044 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: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -903.751237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.751237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.328911 (E_RNA) where: Base-Base interactions energy: -655.105 where: short stacking energy: -287.872 Base-Backbone interact. energy: -1.180 local terms energy: -248.044209 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -69.256 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: 7 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -881.441549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.441549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.749057 (E_RNA) where: Base-Base interactions energy: -615.307 where: short stacking energy: -279.847 Base-Backbone interact. energy: -0.434 local terms energy: -266.008138 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -76.375 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -866.766800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.766800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.900200 (E_RNA) where: Base-Base interactions energy: -612.336 where: short stacking energy: -275.093 Base-Backbone interact. energy: -1.039 local terms energy: -253.524749 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -70.242 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -851.148144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.148144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.525974 (E_RNA) where: Base-Base interactions energy: -593.629 where: short stacking energy: -259.222 Base-Backbone interact. energy: 0.018 local terms energy: -257.914749 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -71.598 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: 3 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -790.488534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.488534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.811865 (E_RNA) where: Base-Base interactions energy: -569.978 where: short stacking energy: -257.526 Base-Backbone interact. energy: -0.489 local terms energy: -223.344015 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -68.210 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -733.647787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.647787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.722655 (E_RNA) where: Base-Base interactions energy: -518.014 where: short stacking energy: -215.693 Base-Backbone interact. energy: -0.270 local terms energy: -216.439010 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -58.928 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: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -748.131977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.131977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.268825 (E_RNA) where: Base-Base interactions energy: -530.830 where: short stacking energy: -222.421 Base-Backbone interact. energy: -0.850 local terms energy: -217.588781 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -61.110 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -949.413272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.413272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.661130 (E_RNA) where: Base-Base interactions energy: -669.581 where: short stacking energy: -292.086 Base-Backbone interact. energy: -2.300 local terms energy: -277.779590 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -58.241 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -78.143 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: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -893.873746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.873746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.213397 (E_RNA) where: Base-Base interactions energy: -634.740 where: short stacking energy: -276.669 Base-Backbone interact. energy: -1.199 local terms energy: -258.275245 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -68.699 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -876.878878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.878878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.200476 (E_RNA) where: Base-Base interactions energy: -629.371 where: short stacking energy: -282.097 Base-Backbone interact. energy: -0.498 local terms energy: -247.331353 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -76.448 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -877.114916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.114916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.354698 (E_RNA) where: Base-Base interactions energy: -619.013 where: short stacking energy: -273.308 Base-Backbone interact. energy: -0.115 local terms energy: -258.226016 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -78.053 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -814.858634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.858634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.357946 (E_RNA) where: Base-Base interactions energy: -592.184 where: short stacking energy: -252.411 Base-Backbone interact. energy: -1.802 local terms energy: -221.371225 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -62.524 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: 3 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -803.043071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.043071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.091676 (E_RNA) where: Base-Base interactions energy: -573.235 where: short stacking energy: -253.704 Base-Backbone interact. energy: -1.026 local terms energy: -231.830487 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -69.684 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: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -720.574736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.574736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.578357 (E_RNA) where: Base-Base interactions energy: -506.231 where: short stacking energy: -192.785 Base-Backbone interact. energy: -1.378 local terms energy: -213.968406 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -58.030 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -768.254738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.254738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.883168 (E_RNA) where: Base-Base interactions energy: -553.853 where: short stacking energy: -235.368 Base-Backbone interact. energy: -0.725 local terms energy: -215.305523 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -60.343 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: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -946.429819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.429819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.767111 (E_RNA) where: Base-Base interactions energy: -675.361 where: short stacking energy: -299.891 Base-Backbone interact. energy: -1.758 local terms energy: -269.648802 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -77.839 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: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -903.225125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.225125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.854225 (E_RNA) where: Base-Base interactions energy: -626.050 where: short stacking energy: -280.634 Base-Backbone interact. energy: -1.127 local terms energy: -276.677238 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -44.283 tors. eta vs tors. theta energy: -75.732 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -887.631115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.631115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.785617 (E_RNA) where: Base-Base interactions energy: -629.701 where: short stacking energy: -276.100 Base-Backbone interact. energy: -1.982 local terms energy: -256.103168 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -68.435 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -875.943521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.943521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.589618 (E_RNA) where: Base-Base interactions energy: -613.690 where: short stacking energy: -288.862 Base-Backbone interact. energy: 0.349 local terms energy: -263.249159 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -83.008 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -802.029349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.029349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.563448 (E_RNA) where: Base-Base interactions energy: -570.589 where: short stacking energy: -256.518 Base-Backbone interact. energy: -0.623 local terms energy: -231.351221 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -63.174 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: 3 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -788.916128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.916128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.626851 (E_RNA) where: Base-Base interactions energy: -562.236 where: short stacking energy: -242.452 Base-Backbone interact. energy: -1.340 local terms energy: -229.051332 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -61.309 Dist. restrs. and SS energy: 3.711 (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: 4 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -721.036017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.036017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.444559 (E_RNA) where: Base-Base interactions energy: -521.631 where: short stacking energy: -214.573 Base-Backbone interact. energy: -0.274 local terms energy: -201.539691 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -750.451524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.451524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.445601 (E_RNA) where: Base-Base interactions energy: -546.305 where: short stacking energy: -235.096 Base-Backbone interact. energy: -0.954 local terms energy: -204.186914 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -58.284 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -915.114832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.114832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.549320 (E_RNA) where: Base-Base interactions energy: -658.896 where: short stacking energy: -272.957 Base-Backbone interact. energy: -1.101 local terms energy: -255.552211 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -74.232 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -888.852144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.852144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.362537 (E_RNA) where: Base-Base interactions energy: -628.398 where: short stacking energy: -271.415 Base-Backbone interact. energy: -1.833 local terms energy: -259.131253 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -72.711 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: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -886.504023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.504023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.619125 (E_RNA) where: Base-Base interactions energy: -623.487 where: short stacking energy: -275.587 Base-Backbone interact. energy: -0.965 local terms energy: -262.167060 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -70.470 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -853.740222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.740222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.451266 (E_RNA) where: Base-Base interactions energy: -634.752 where: short stacking energy: -276.684 Base-Backbone interact. energy: 0.098 local terms energy: -219.796586 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -70.294 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -814.189599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.189599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.688021 (E_RNA) where: Base-Base interactions energy: -574.085 where: short stacking energy: -246.536 Base-Backbone interact. energy: -0.405 local terms energy: -242.198068 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -59.012 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -69.475 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: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -796.655263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.655263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.926794 (E_RNA) where: Base-Base interactions energy: -572.396 where: short stacking energy: -259.671 Base-Backbone interact. energy: 2.423 local terms energy: -226.953737 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -65.884 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -734.066026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.066026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.500168 (E_RNA) where: Base-Base interactions energy: -523.032 where: short stacking energy: -223.285 Base-Backbone interact. energy: -0.116 local terms energy: -215.351269 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -754.434835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.434835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.302161 (E_RNA) where: Base-Base interactions energy: -520.678 where: short stacking energy: -211.106 Base-Backbone interact. energy: -0.334 local terms energy: -234.290531 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -61.142 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: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -933.716788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.716788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.933567 (E_RNA) where: Base-Base interactions energy: -669.077 where: short stacking energy: -282.159 Base-Backbone interact. energy: -1.067 local terms energy: -263.789403 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -909.051756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.051756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.183197 (E_RNA) where: Base-Base interactions energy: -634.407 where: short stacking energy: -280.100 Base-Backbone interact. energy: -1.447 local terms energy: -273.329063 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -49.916 tors. eta vs tors. theta energy: -78.295 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -900.245090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.245090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.617626 (E_RNA) where: Base-Base interactions energy: -635.312 where: short stacking energy: -290.060 Base-Backbone interact. energy: -0.422 local terms energy: -264.883930 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -80.145 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: 3 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -832.268160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.268160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.727785 (E_RNA) where: Base-Base interactions energy: -596.447 where: short stacking energy: -257.156 Base-Backbone interact. energy: -0.601 local terms energy: -236.679635 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -75.215 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -818.976685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.976685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.816569 (E_RNA) where: Base-Base interactions energy: -584.122 where: short stacking energy: -258.187 Base-Backbone interact. energy: 0.401 local terms energy: -236.095800 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -65.492 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -794.060763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.060763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.791855 (E_RNA) where: Base-Base interactions energy: -568.248 where: short stacking energy: -257.447 Base-Backbone interact. energy: 0.195 local terms energy: -226.738631 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -743.516761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.516761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.770634 (E_RNA) where: Base-Base interactions energy: -555.593 where: short stacking energy: -233.122 Base-Backbone interact. energy: 1.102 local terms energy: -190.280470 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -59.974 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -740.322686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.322686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.970484 (E_RNA) where: Base-Base interactions energy: -539.282 where: short stacking energy: -247.635 Base-Backbone interact. energy: 6.679 local terms energy: -208.367946 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -67.164 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -955.633325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.633325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.925203 (E_RNA) where: Base-Base interactions energy: -684.602 where: short stacking energy: -299.566 Base-Backbone interact. energy: -0.961 local terms energy: -270.363043 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -74.260 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -906.340136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.340136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.510756 (E_RNA) where: Base-Base interactions energy: -635.625 where: short stacking energy: -274.951 Base-Backbone interact. energy: -2.043 local terms energy: -268.841889 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -75.887 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -906.888953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.888953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.213533 (E_RNA) where: Base-Base interactions energy: -635.040 where: short stacking energy: -297.330 Base-Backbone interact. energy: -1.075 local terms energy: -271.099018 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -63.444 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -82.412 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -826.441114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.441114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.333412 (E_RNA) where: Base-Base interactions energy: -594.950 where: short stacking energy: -251.706 Base-Backbone interact. energy: -1.005 local terms energy: -232.379187 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -73.142 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: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -816.291697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.291697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.937669 (E_RNA) where: Base-Base interactions energy: -592.808 where: short stacking energy: -272.320 Base-Backbone interact. energy: 3.290 local terms energy: -227.420022 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -65.911 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: 5 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -783.161012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.161012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.527966 (E_RNA) where: Base-Base interactions energy: -555.735 where: short stacking energy: -248.834 Base-Backbone interact. energy: -0.639 local terms energy: -227.153831 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -67.158 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -777.469523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.469523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.385127 (E_RNA) where: Base-Base interactions energy: -555.420 where: short stacking energy: -242.702 Base-Backbone interact. energy: -0.857 local terms energy: -223.108352 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -68.884 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: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -754.796283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.796283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.575057 (E_RNA) where: Base-Base interactions energy: -560.941 where: short stacking energy: -248.829 Base-Backbone interact. energy: 1.448 local terms energy: -196.081382 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -71.638 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -942.617433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.617433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.851911 (E_RNA) where: Base-Base interactions energy: -668.537 where: short stacking energy: -296.034 Base-Backbone interact. energy: -1.385 local terms energy: -272.929902 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -72.377 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -903.015227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.015227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.360849 (E_RNA) where: Base-Base interactions energy: -634.722 where: short stacking energy: -304.507 Base-Backbone interact. energy: -0.308 local terms energy: -268.330200 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -82.235 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -888.589009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.589009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.172469 (E_RNA) where: Base-Base interactions energy: -625.816 where: short stacking energy: -284.292 Base-Backbone interact. energy: 0.072 local terms energy: -263.429067 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -75.844 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: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -835.601178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.601178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.006841 (E_RNA) where: Base-Base interactions energy: -578.588 where: short stacking energy: -239.972 Base-Backbone interact. energy: -1.002 local terms energy: -259.415983 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -55.102 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -71.940 Dist. restrs. and SS energy: 3.406 (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: 8 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -838.266363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.266363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.848634 (E_RNA) where: Base-Base interactions energy: -605.391 where: short stacking energy: -255.858 Base-Backbone interact. energy: 1.717 local terms energy: -235.175000 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -64.097 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: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -771.343956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.343956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.039438 (E_RNA) where: Base-Base interactions energy: -559.408 where: short stacking energy: -239.959 Base-Backbone interact. energy: 2.088 local terms energy: -215.718998 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -59.719 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: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -785.454258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.454258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.097622 (E_RNA) where: Base-Base interactions energy: -559.514 where: short stacking energy: -245.912 Base-Backbone interact. energy: 0.483 local terms energy: -227.067239 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -61.484 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: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -772.097605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.097605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.374577 (E_RNA) where: Base-Base interactions energy: -555.860 where: short stacking energy: -254.045 Base-Backbone interact. energy: -1.253 local terms energy: -215.261631 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -65.652 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -953.199947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.199947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.474964 (E_RNA) where: Base-Base interactions energy: -665.482 where: short stacking energy: -288.630 Base-Backbone interact. energy: -3.613 local terms energy: -284.379903 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -60.682 flat angles P-C4'-P energy: -45.545 tors. eta vs tors. theta energy: -77.494 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: 7 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -891.772750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.772750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.039857 (E_RNA) where: Base-Base interactions energy: -607.037 where: short stacking energy: -274.886 Base-Backbone interact. energy: -0.597 local terms energy: -284.405653 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -40.775 tors. eta vs tors. theta energy: -78.844 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -893.705479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.705479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.852845 (E_RNA) where: Base-Base interactions energy: -645.035 where: short stacking energy: -289.194 Base-Backbone interact. energy: -0.371 local terms energy: -248.447090 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -77.524 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -845.057856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.057856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.297062 (E_RNA) where: Base-Base interactions energy: -605.850 where: short stacking energy: -268.010 Base-Backbone interact. energy: -0.522 local terms energy: -240.924389 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -69.105 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: 8 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -846.402522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.402522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.690871 (E_RNA) where: Base-Base interactions energy: -608.787 where: short stacking energy: -265.234 Base-Backbone interact. energy: 0.315 local terms energy: -238.218547 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -68.718 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: 4 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -786.262119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.262119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.053109 (E_RNA) where: Base-Base interactions energy: -572.978 where: short stacking energy: -257.033 Base-Backbone interact. energy: -0.288 local terms energy: -214.786641 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -69.594 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -766.289460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.289460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.154766 (E_RNA) where: Base-Base interactions energy: -538.290 where: short stacking energy: -231.918 Base-Backbone interact. energy: -0.505 local terms energy: -228.359809 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -71.483 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: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -751.604836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.604836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.351254 (E_RNA) where: Base-Base interactions energy: -529.572 where: short stacking energy: -225.091 Base-Backbone interact. energy: -1.232 local terms energy: -222.547551 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -968.256587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.256587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.866698 (E_RNA) where: Base-Base interactions energy: -683.536 where: short stacking energy: -303.263 Base-Backbone interact. energy: -2.581 local terms energy: -282.749242 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -58.799 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -80.125 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -914.783721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.783721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.998022 (E_RNA) where: Base-Base interactions energy: -637.793 where: short stacking energy: -296.397 Base-Backbone interact. energy: -0.561 local terms energy: -276.644402 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -76.753 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: 7 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -871.858062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.858062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.906584 (E_RNA) where: Base-Base interactions energy: -615.570 where: short stacking energy: -278.311 Base-Backbone interact. energy: -0.993 local terms energy: -255.343893 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -61.208 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -78.701 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -912.418222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.418222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.672192 (E_RNA) where: Base-Base interactions energy: -641.721 where: short stacking energy: -283.034 Base-Backbone interact. energy: -0.752 local terms energy: -270.198385 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -78.222 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -842.257518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.257518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.096470 (E_RNA) where: Base-Base interactions energy: -600.337 where: short stacking energy: -261.882 Base-Backbone interact. energy: -0.206 local terms energy: -243.552830 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -75.159 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -795.883584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.883584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.828576 (E_RNA) where: Base-Base interactions energy: -569.721 where: short stacking energy: -240.429 Base-Backbone interact. energy: -0.866 local terms energy: -226.241585 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -68.413 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -776.027007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.027007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.389481 (E_RNA) where: Base-Base interactions energy: -554.165 where: short stacking energy: -239.959 Base-Backbone interact. energy: -0.001 local terms energy: -222.223586 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -65.798 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: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -746.122979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.122979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.068668 (E_RNA) where: Base-Base interactions energy: -543.164 where: short stacking energy: -233.932 Base-Backbone interact. energy: -0.512 local terms energy: -205.393185 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -954.066247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.066247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.293190 (E_RNA) where: Base-Base interactions energy: -690.332 where: short stacking energy: -301.678 Base-Backbone interact. energy: -0.864 local terms energy: -263.096499 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -75.912 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -905.253177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.253177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.504863 (E_RNA) where: Base-Base interactions energy: -635.221 where: short stacking energy: -290.367 Base-Backbone interact. energy: -1.247 local terms energy: -269.037156 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -76.973 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -893.440119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.440119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.633284 (E_RNA) where: Base-Base interactions energy: -644.060 where: short stacking energy: -278.526 Base-Backbone interact. energy: -0.678 local terms energy: -248.895103 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -70.669 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -875.083516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.083516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.520474 (E_RNA) where: Base-Base interactions energy: -614.326 where: short stacking energy: -286.509 Base-Backbone interact. energy: -0.480 local terms energy: -260.715261 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -77.124 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -844.532549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.532549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.018170 (E_RNA) where: Base-Base interactions energy: -603.665 where: short stacking energy: -266.240 Base-Backbone interact. energy: 1.287 local terms energy: -244.640528 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -75.566 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: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -773.666830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.666830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.057474 (E_RNA) where: Base-Base interactions energy: -547.042 where: short stacking energy: -222.476 Base-Backbone interact. energy: 0.592 local terms energy: -230.607085 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -61.949 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -782.776106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.776106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.081176 (E_RNA) where: Base-Base interactions energy: -559.486 where: short stacking energy: -244.944 Base-Backbone interact. energy: -1.601 local terms energy: -221.993893 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -61.325 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -731.366868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.366868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.058891 (E_RNA) where: Base-Base interactions energy: -513.588 where: short stacking energy: -212.253 Base-Backbone interact. energy: 2.076 local terms energy: -221.546824 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -67.099 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -951.561224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.561224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.963308 (E_RNA) where: Base-Base interactions energy: -675.513 where: short stacking energy: -291.406 Base-Backbone interact. energy: -1.111 local terms energy: -275.339438 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -74.057 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -907.053408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.053408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.204481 (E_RNA) where: Base-Base interactions energy: -631.135 where: short stacking energy: -288.632 Base-Backbone interact. energy: -0.917 local terms energy: -275.152386 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -55.388 flat angles C4'-P-C4' energy: -60.965 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -73.848 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -908.181123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.181123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.686044 (E_RNA) where: Base-Base interactions energy: -657.715 where: short stacking energy: -290.138 Base-Backbone interact. energy: 0.264 local terms energy: -251.234707 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -71.278 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: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -843.311576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.311576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.798891 (E_RNA) where: Base-Base interactions energy: -596.620 where: short stacking energy: -271.170 Base-Backbone interact. energy: -1.011 local terms energy: -246.167778 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -76.143 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: 3 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -808.382274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.382274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.821299 (E_RNA) where: Base-Base interactions energy: -591.160 where: short stacking energy: -256.987 Base-Backbone interact. energy: -0.156 local terms energy: -220.505861 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -74.894 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: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -785.775708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.775708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.901861 (E_RNA) where: Base-Base interactions energy: -563.174 where: short stacking energy: -251.579 Base-Backbone interact. energy: -1.943 local terms energy: -223.784620 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -70.042 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -770.180997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.180997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.527862 (E_RNA) where: Base-Base interactions energy: -541.517 where: short stacking energy: -241.702 Base-Backbone interact. energy: -0.498 local terms energy: -228.513017 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -63.773 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: 303 Temperature: 1.350000 Total energy: -730.367948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.367948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.966567 (E_RNA) where: Base-Base interactions energy: -512.229 where: short stacking energy: -221.012 Base-Backbone interact. energy: 2.050 local terms energy: -222.787416 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -61.325 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -960.413631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.413631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.710465 (E_RNA) where: Base-Base interactions energy: -674.950 where: short stacking energy: -288.208 Base-Backbone interact. energy: -1.921 local terms energy: -283.840126 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -77.988 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: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -892.804681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.804681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.196513 (E_RNA) where: Base-Base interactions energy: -617.115 where: short stacking energy: -275.065 Base-Backbone interact. energy: -1.214 local terms energy: -274.867599 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -74.567 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: 8 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -916.346147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.346147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.466791 (E_RNA) where: Base-Base interactions energy: -668.446 where: short stacking energy: -293.090 Base-Backbone interact. energy: 0.336 local terms energy: -248.357308 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -75.002 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -869.412608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.412608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.922792 (E_RNA) where: Base-Base interactions energy: -619.462 where: short stacking energy: -282.972 Base-Backbone interact. energy: -0.592 local terms energy: -249.869034 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -76.689 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -813.308779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.308779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.784500 (E_RNA) where: Base-Base interactions energy: -563.312 where: short stacking energy: -250.456 Base-Backbone interact. energy: -0.562 local terms energy: -252.910133 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -68.210 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -784.791630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.791630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.542611 (E_RNA) where: Base-Base interactions energy: -580.342 where: short stacking energy: -260.022 Base-Backbone interact. energy: -0.327 local terms energy: -205.873486 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -66.369 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: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -764.771416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.771416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.571011 (E_RNA) where: Base-Base interactions energy: -534.543 where: short stacking energy: -225.991 Base-Backbone interact. energy: -0.285 local terms energy: -231.743360 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -65.320 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: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -749.454786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.454786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.822633 (E_RNA) where: Base-Base interactions energy: -527.645 where: short stacking energy: -220.182 Base-Backbone interact. energy: -0.660 local terms energy: -221.518371 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -946.357275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.357275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.664619 (E_RNA) where: Base-Base interactions energy: -666.027 where: short stacking energy: -295.032 Base-Backbone interact. energy: -1.631 local terms energy: -279.006646 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -43.280 tors. eta vs tors. theta energy: -77.465 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -930.625148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.625148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.181745 (E_RNA) where: Base-Base interactions energy: -673.041 where: short stacking energy: -297.439 Base-Backbone interact. energy: -0.809 local terms energy: -257.331783 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -73.560 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: 1 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -904.511481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.511481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.827288 (E_RNA) where: Base-Base interactions energy: -630.774 where: short stacking energy: -282.455 Base-Backbone interact. energy: -0.177 local terms energy: -273.876135 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -78.132 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -863.254674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.254674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.902372 (E_RNA) where: Base-Base interactions energy: -602.246 where: short stacking energy: -263.942 Base-Backbone interact. energy: -1.531 local terms energy: -260.125404 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -78.713 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -822.910654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.910654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.337185 (E_RNA) where: Base-Base interactions energy: -599.024 where: short stacking energy: -259.451 Base-Backbone interact. energy: -0.268 local terms energy: -226.045098 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -70.919 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -778.955477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.955477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.637399 (E_RNA) where: Base-Base interactions energy: -563.536 where: short stacking energy: -247.941 Base-Backbone interact. energy: 2.648 local terms energy: -219.749620 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -70.612 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: 4 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -759.848079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.848079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.222897 (E_RNA) where: Base-Base interactions energy: -531.434 where: short stacking energy: -219.070 Base-Backbone interact. energy: -1.650 local terms energy: -227.139398 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -767.588516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.588516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.208783 (E_RNA) where: Base-Base interactions energy: -547.796 where: short stacking energy: -234.747 Base-Backbone interact. energy: 1.317 local terms energy: -221.729908 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -62.581 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -942.023181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.023181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.203367 (E_RNA) where: Base-Base interactions energy: -678.156 where: short stacking energy: -301.690 Base-Backbone interact. energy: -1.062 local terms energy: -262.985171 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -44.010 tors. eta vs tors. theta energy: -75.200 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: 2 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -939.259241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.259241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.546154 (E_RNA) where: Base-Base interactions energy: -663.018 where: short stacking energy: -276.309 Base-Backbone interact. energy: -2.004 local terms energy: -274.524827 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -57.503 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -76.100 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -885.570124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.570124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.093035 (E_RNA) where: Base-Base interactions energy: -633.314 where: short stacking energy: -282.478 Base-Backbone interact. energy: 0.070 local terms energy: -252.849238 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -76.170 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -855.558657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.558657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.948564 (E_RNA) where: Base-Base interactions energy: -611.819 where: short stacking energy: -262.207 Base-Backbone interact. energy: -0.519 local terms energy: -243.610739 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -68.789 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -834.385920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.385920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.949440 (E_RNA) where: Base-Base interactions energy: -591.824 where: short stacking energy: -250.597 Base-Backbone interact. energy: -0.994 local terms energy: -242.131479 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -68.795 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -787.137378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.137378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.849031 (E_RNA) where: Base-Base interactions energy: -558.130 where: short stacking energy: -242.050 Base-Backbone interact. energy: -1.058 local terms energy: -229.661763 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -68.327 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -766.039742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.039742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.600738 (E_RNA) where: Base-Base interactions energy: -551.877 where: short stacking energy: -228.320 Base-Backbone interact. energy: -1.138 local terms energy: -214.586379 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -62.459 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: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -736.451838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.451838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.675607 (E_RNA) where: Base-Base interactions energy: -524.542 where: short stacking energy: -231.958 Base-Backbone interact. energy: -0.470 local terms energy: -212.663207 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -65.606 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -941.541805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.541805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.155755 (E_RNA) where: Base-Base interactions energy: -658.121 where: short stacking energy: -296.618 Base-Backbone interact. energy: -1.589 local terms energy: -282.446172 where: bonds (distance) C4'-P energy: -56.779 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -57.826 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -72.513 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -946.980642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.980642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.131929 (E_RNA) where: Base-Base interactions energy: -674.092 where: short stacking energy: -284.891 Base-Backbone interact. energy: -2.034 local terms energy: -271.005957 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -77.000 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -875.725508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.725508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.046127 (E_RNA) where: Base-Base interactions energy: -624.641 where: short stacking energy: -277.981 Base-Backbone interact. energy: -0.157 local terms energy: -251.248190 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -74.804 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -858.998921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.998921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.477493 (E_RNA) where: Base-Base interactions energy: -608.180 where: short stacking energy: -270.550 Base-Backbone interact. energy: -0.921 local terms energy: -250.375853 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -71.428 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -842.133983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.133983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.734608 (E_RNA) where: Base-Base interactions energy: -594.301 where: short stacking energy: -268.084 Base-Backbone interact. energy: -0.030 local terms energy: -248.403631 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -74.503 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -788.843753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.843753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.765319 (E_RNA) where: Base-Base interactions energy: -569.072 where: short stacking energy: -244.494 Base-Backbone interact. energy: -3.937 local terms energy: -217.755519 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -63.369 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: 307 Temperature: 1.285714 Total energy: -735.211706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.211706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.514850 (E_RNA) where: Base-Base interactions energy: -515.184 where: short stacking energy: -230.572 Base-Backbone interact. energy: -2.087 local terms energy: -219.244322 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -65.479 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -766.345497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.345497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.746416 (E_RNA) where: Base-Base interactions energy: -542.676 where: short stacking energy: -247.155 Base-Backbone interact. energy: 0.266 local terms energy: -224.336317 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -68.448 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -944.964712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.964712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.177809 (E_RNA) where: Base-Base interactions energy: -669.902 where: short stacking energy: -303.467 Base-Backbone interact. energy: -0.468 local terms energy: -274.807636 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -76.269 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: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -928.232334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.232334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.442249 (E_RNA) where: Base-Base interactions energy: -653.385 where: short stacking energy: -284.577 Base-Backbone interact. energy: -3.004 local terms energy: -272.054047 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -74.727 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: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -891.364475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.364475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.020742 (E_RNA) where: Base-Base interactions energy: -631.589 where: short stacking energy: -282.508 Base-Backbone interact. energy: -0.204 local terms energy: -260.227648 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -75.022 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -862.668934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.668934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.516587 (E_RNA) where: Base-Base interactions energy: -610.776 where: short stacking energy: -271.855 Base-Backbone interact. energy: -1.135 local terms energy: -251.605315 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -69.690 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: 5 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -827.117028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.117028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.355929 (E_RNA) where: Base-Base interactions energy: -588.552 where: short stacking energy: -244.932 Base-Backbone interact. energy: -1.869 local terms energy: -240.934991 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -64.487 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: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -809.178492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.178492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.551443 (E_RNA) where: Base-Base interactions energy: -583.223 where: short stacking energy: -268.786 Base-Backbone interact. energy: -0.422 local terms energy: -225.906852 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -67.742 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -755.139716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.139716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.146773 (E_RNA) where: Base-Base interactions energy: -533.378 where: short stacking energy: -232.960 Base-Backbone interact. energy: -0.763 local terms energy: -222.006200 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -62.019 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: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -727.237541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.237541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.758790 (E_RNA) where: Base-Base interactions energy: -511.193 where: short stacking energy: -226.047 Base-Backbone interact. energy: -2.138 local terms energy: -214.427983 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -932.669036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.669036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.895092 (E_RNA) where: Base-Base interactions energy: -668.755 where: short stacking energy: -301.315 Base-Backbone interact. energy: 0.274 local terms energy: -264.414271 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -45.010 tors. eta vs tors. theta energy: -75.753 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -924.406103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.406103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.572280 (E_RNA) where: Base-Base interactions energy: -658.969 where: short stacking energy: -283.015 Base-Backbone interact. energy: -1.463 local terms energy: -264.140076 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -76.521 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -893.044418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.044418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.084712 (E_RNA) where: Base-Base interactions energy: -635.357 where: short stacking energy: -277.496 Base-Backbone interact. energy: -0.159 local terms energy: -258.569391 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -81.424 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: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -862.686995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.686995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.925804 (E_RNA) where: Base-Base interactions energy: -601.899 where: short stacking energy: -246.143 Base-Backbone interact. energy: -1.384 local terms energy: -262.642104 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -68.225 Dist. restrs. and SS energy: 3.239 (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: 1 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -856.589471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.589471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.772735 (E_RNA) where: Base-Base interactions energy: -606.185 where: short stacking energy: -262.941 Base-Backbone interact. energy: -0.869 local terms energy: -249.718104 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -72.270 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -806.309235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.309235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.170436 (E_RNA) where: Base-Base interactions energy: -561.597 where: short stacking energy: -257.655 Base-Backbone interact. energy: -0.505 local terms energy: -245.068144 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -71.971 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -734.460610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.460610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.893099 (E_RNA) where: Base-Base interactions energy: -530.832 where: short stacking energy: -232.011 Base-Backbone interact. energy: 1.235 local terms energy: -205.296903 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -743.490749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.490749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.783860 (E_RNA) where: Base-Base interactions energy: -524.204 where: short stacking energy: -233.224 Base-Backbone interact. energy: -0.557 local terms energy: -219.022881 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -58.641 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -935.977087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.977087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.279202 (E_RNA) where: Base-Base interactions energy: -670.293 where: short stacking energy: -296.825 Base-Backbone interact. energy: -0.781 local terms energy: -265.205534 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -59.650 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -76.029 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: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -938.752574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.752574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.112911 (E_RNA) where: Base-Base interactions energy: -672.359 where: short stacking energy: -305.120 Base-Backbone interact. energy: -0.706 local terms energy: -266.047798 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -61.693 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -75.268 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -867.992675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.992675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.125224 (E_RNA) where: Base-Base interactions energy: -613.310 where: short stacking energy: -252.917 Base-Backbone interact. energy: -0.326 local terms energy: -257.489975 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -67.331 Dist. restrs. and SS energy: 3.133 (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: 7 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -913.702621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.702621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.102729 (E_RNA) where: Base-Base interactions energy: -635.452 where: short stacking energy: -284.588 Base-Backbone interact. energy: -0.789 local terms energy: -277.861701 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -80.882 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -843.023511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.023511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.444501 (E_RNA) where: Base-Base interactions energy: -597.969 where: short stacking energy: -265.752 Base-Backbone interact. energy: 0.436 local terms energy: -245.912221 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -73.864 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -805.721127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.721127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.988712 (E_RNA) where: Base-Base interactions energy: -577.522 where: short stacking energy: -252.669 Base-Backbone interact. energy: -1.042 local terms energy: -227.424557 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -754.753862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.753862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.045009 (E_RNA) where: Base-Base interactions energy: -540.871 where: short stacking energy: -220.110 Base-Backbone interact. energy: -1.884 local terms energy: -213.289798 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -56.659 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: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -693.302355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.302355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.404404 (E_RNA) where: Base-Base interactions energy: -497.915 where: short stacking energy: -222.381 Base-Backbone interact. energy: -0.529 local terms energy: -196.960415 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -57.136 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -932.296901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.296901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.397185 (E_RNA) where: Base-Base interactions energy: -654.875 where: short stacking energy: -274.702 Base-Backbone interact. energy: 1.325 local terms energy: -278.847085 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -73.102 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -951.574007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.574007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.113652 (E_RNA) where: Base-Base interactions energy: -677.565 where: short stacking energy: -309.328 Base-Backbone interact. energy: -2.554 local terms energy: -271.995231 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -60.849 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -78.397 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: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -859.779261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.779261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.278667 (E_RNA) where: Base-Base interactions energy: -618.738 where: short stacking energy: -263.865 Base-Backbone interact. energy: 0.175 local terms energy: -243.715852 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -65.286 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -887.627907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.627907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.106736 (E_RNA) where: Base-Base interactions energy: -627.447 where: short stacking energy: -272.090 Base-Backbone interact. energy: -0.258 local terms energy: -260.401416 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -73.442 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -832.686388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.686388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.391806 (E_RNA) where: Base-Base interactions energy: -597.726 where: short stacking energy: -270.654 Base-Backbone interact. energy: -0.568 local terms energy: -235.098219 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -69.162 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: 3 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -817.151603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.151603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.725792 (E_RNA) where: Base-Base interactions energy: -572.272 where: short stacking energy: -265.534 Base-Backbone interact. energy: -0.173 local terms energy: -245.280492 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -76.823 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -757.226352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.226352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.983463 (E_RNA) where: Base-Base interactions energy: -551.702 where: short stacking energy: -235.535 Base-Backbone interact. energy: -0.567 local terms energy: -207.714031 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -724.355748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.355748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.121364 (E_RNA) where: Base-Base interactions energy: -517.164 where: short stacking energy: -228.718 Base-Backbone interact. energy: 2.882 local terms energy: -211.840016 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -60.086 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: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -925.487188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.487188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.810739 (E_RNA) where: Base-Base interactions energy: -660.908 where: short stacking energy: -284.908 Base-Backbone interact. energy: -1.946 local terms energy: -262.957208 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -46.104 tors. eta vs tors. theta energy: -73.329 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -925.213537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.213537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.549946 (E_RNA) where: Base-Base interactions energy: -662.672 where: short stacking energy: -294.958 Base-Backbone interact. energy: -1.921 local terms energy: -260.957384 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -73.845 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: 7 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -877.111665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.111665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.574383 (E_RNA) where: Base-Base interactions energy: -612.979 where: short stacking energy: -279.100 Base-Backbone interact. energy: -0.253 local terms energy: -264.342314 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -71.679 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -853.166251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.166251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.583112 (E_RNA) where: Base-Base interactions energy: -602.311 where: short stacking energy: -247.001 Base-Backbone interact. energy: 1.805 local terms energy: -254.077176 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -64.340 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -812.924668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.924668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.371899 (E_RNA) where: Base-Base interactions energy: -577.693 where: short stacking energy: -258.695 Base-Backbone interact. energy: 2.531 local terms energy: -238.209867 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -69.384 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -785.010458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.010458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.338622 (E_RNA) where: Base-Base interactions energy: -575.962 where: short stacking energy: -252.438 Base-Backbone interact. energy: -0.663 local terms energy: -208.713928 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -60.813 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -722.045546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.045546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.586287 (E_RNA) where: Base-Base interactions energy: -517.201 where: short stacking energy: -213.916 Base-Backbone interact. energy: 3.557 local terms energy: -210.943159 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -53.422 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -767.399491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.399491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.203517 (E_RNA) where: Base-Base interactions energy: -550.719 where: short stacking energy: -249.434 Base-Backbone interact. energy: -0.575 local terms energy: -217.909999 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -60.970 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: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -939.312834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.312834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.470191 (E_RNA) where: Base-Base interactions energy: -660.141 where: short stacking energy: -286.220 Base-Backbone interact. energy: -0.742 local terms energy: -278.588082 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -43.484 tors. eta vs tors. theta energy: -75.180 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -931.671006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.671006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.271583 (E_RNA) where: Base-Base interactions energy: -669.083 where: short stacking energy: -297.119 Base-Backbone interact. energy: -1.639 local terms energy: -261.549717 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -72.259 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: 7 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -921.501569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.501569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.673078 (E_RNA) where: Base-Base interactions energy: -651.469 where: short stacking energy: -302.878 Base-Backbone interact. energy: -0.616 local terms energy: -269.588157 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -81.628 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -849.653171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.653171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.016883 (E_RNA) where: Base-Base interactions energy: -599.539 where: short stacking energy: -251.428 Base-Backbone interact. energy: -1.531 local terms energy: -248.946275 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -66.692 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -796.960138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.960138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.622792 (E_RNA) where: Base-Base interactions energy: -564.744 where: short stacking energy: -256.388 Base-Backbone interact. energy: 1.770 local terms energy: -234.648839 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -65.101 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -799.127139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.127139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.561174 (E_RNA) where: Base-Base interactions energy: -571.917 where: short stacking energy: -259.897 Base-Backbone interact. energy: -2.580 local terms energy: -225.064185 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -69.018 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: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -736.309650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.309650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.532178 (E_RNA) where: Base-Base interactions energy: -515.198 where: short stacking energy: -218.381 Base-Backbone interact. energy: -0.846 local terms energy: -223.488639 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -725.814177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.814177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.916901 (E_RNA) where: Base-Base interactions energy: -510.369 where: short stacking energy: -224.934 Base-Backbone interact. energy: -1.925 local terms energy: -214.623072 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -53.948 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -926.939854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.939854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.162888 (E_RNA) where: Base-Base interactions energy: -657.168 where: short stacking energy: -290.072 Base-Backbone interact. energy: -0.097 local terms energy: -269.898168 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -77.886 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -934.340111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.340111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.566782 (E_RNA) where: Base-Base interactions energy: -655.547 where: short stacking energy: -297.025 Base-Backbone interact. energy: -2.295 local terms energy: -276.725129 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -74.823 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: 7 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -909.520196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.520196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.779238 (E_RNA) where: Base-Base interactions energy: -636.837 where: short stacking energy: -289.388 Base-Backbone interact. energy: -1.153 local terms energy: -271.789407 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -82.802 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -870.307723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.307723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.061250 (E_RNA) where: Base-Base interactions energy: -625.496 where: short stacking energy: -259.414 Base-Backbone interact. energy: -1.493 local terms energy: -244.071906 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -63.818 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -841.308550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.308550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.935652 (E_RNA) where: Base-Base interactions energy: -609.103 where: short stacking energy: -277.520 Base-Backbone interact. energy: -0.952 local terms energy: -231.880680 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -72.461 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -794.706492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.706492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.250551 (E_RNA) where: Base-Base interactions energy: -570.944 where: short stacking energy: -251.899 Base-Backbone interact. energy: 2.598 local terms energy: -226.904244 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -68.922 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: 4 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -725.757353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.757353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.251475 (E_RNA) where: Base-Base interactions energy: -503.374 where: short stacking energy: -219.004 Base-Backbone interact. energy: -0.705 local terms energy: -223.172067 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -56.040 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: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -714.591556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.591556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.453164 (E_RNA) where: Base-Base interactions energy: -518.855 where: short stacking energy: -238.808 Base-Backbone interact. energy: 0.608 local terms energy: -197.206427 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -54.166 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -937.302387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.302387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.846630 (E_RNA) where: Base-Base interactions energy: -674.852 where: short stacking energy: -292.934 Base-Backbone interact. energy: 4.036 local terms energy: -267.030140 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -75.185 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -939.381462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.381462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.548128 (E_RNA) where: Base-Base interactions energy: -677.016 where: short stacking energy: -290.276 Base-Backbone interact. energy: -0.920 local terms energy: -261.612628 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -62.524 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -73.851 Dist. restrs. and SS energy: 0.167 (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: 7 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -895.912611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.912611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.285773 (E_RNA) where: Base-Base interactions energy: -639.173 where: short stacking energy: -289.694 Base-Backbone interact. energy: -0.366 local terms energy: -256.746681 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -81.185 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: 1 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -862.574313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.574313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.121168 (E_RNA) where: Base-Base interactions energy: -615.837 where: short stacking energy: -273.828 Base-Backbone interact. energy: -0.694 local terms energy: -246.590514 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -76.644 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: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -822.042452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.042452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.885921 (E_RNA) where: Base-Base interactions energy: -600.124 where: short stacking energy: -256.685 Base-Backbone interact. energy: -0.756 local terms energy: -223.005943 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -68.624 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: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -753.327527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.327527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.665782 (E_RNA) where: Base-Base interactions energy: -536.467 where: short stacking energy: -236.423 Base-Backbone interact. energy: -1.480 local terms energy: -216.718432 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -58.317 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: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -800.446242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.446242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.399276 (E_RNA) where: Base-Base interactions energy: -577.015 where: short stacking energy: -247.439 Base-Backbone interact. energy: -0.787 local terms energy: -223.597865 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -64.859 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -737.433729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.433729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.992492 (E_RNA) where: Base-Base interactions energy: -546.217 where: short stacking energy: -244.339 Base-Backbone interact. energy: 4.926 local terms energy: -196.701278 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -60.930 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: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -942.906180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.906180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.322490 (E_RNA) where: Base-Base interactions energy: -661.926 where: short stacking energy: -291.379 Base-Backbone interact. energy: -0.851 local terms energy: -280.546147 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -72.586 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: 316 Temperature: 0.964286 Total energy: -929.067562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.067562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.151622 (E_RNA) where: Base-Base interactions energy: -681.393 where: short stacking energy: -306.089 Base-Backbone interact. energy: -1.484 local terms energy: -246.274414 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -74.160 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: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -912.438694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.438694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.891324 (E_RNA) where: Base-Base interactions energy: -633.150 where: short stacking energy: -282.550 Base-Backbone interact. energy: -2.381 local terms energy: -277.360283 where: bonds (distance) C4'-P energy: -55.181 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -78.586 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -880.282159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.282159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.557608 (E_RNA) where: Base-Base interactions energy: -625.850 where: short stacking energy: -277.170 Base-Backbone interact. energy: -1.540 local terms energy: -253.167250 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -74.491 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -818.890512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.890512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.874132 (E_RNA) where: Base-Base interactions energy: -590.808 where: short stacking energy: -257.472 Base-Backbone interact. energy: -1.950 local terms energy: -229.115454 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -61.970 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -793.249931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.249931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.676769 (E_RNA) where: Base-Base interactions energy: -562.358 where: short stacking energy: -258.493 Base-Backbone interact. energy: -0.657 local terms energy: -232.662125 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -57.662 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -64.371 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -723.198981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.198981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.549518 (E_RNA) where: Base-Base interactions energy: -526.715 where: short stacking energy: -237.112 Base-Backbone interact. energy: -0.343 local terms energy: -198.491786 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -54.034 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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -755.946175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.946175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.154338 (E_RNA) where: Base-Base interactions energy: -559.500 where: short stacking energy: -232.815 Base-Backbone interact. energy: -1.505 local terms energy: -195.149570 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -60.658 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: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -949.064641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.064641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.298842 (E_RNA) where: Base-Base interactions energy: -670.122 where: short stacking energy: -298.288 Base-Backbone interact. energy: -0.908 local terms energy: -278.268603 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -75.832 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -911.864322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.864322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.325864 (E_RNA) where: Base-Base interactions energy: -654.676 where: short stacking energy: -292.276 Base-Backbone interact. energy: -1.985 local terms energy: -255.665573 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -74.862 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -896.675078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.675078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.909912 (E_RNA) where: Base-Base interactions energy: -656.010 where: short stacking energy: -287.052 Base-Backbone interact. energy: -1.438 local terms energy: -239.462486 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -78.719 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: 1 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -858.558198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.558198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.955064 (E_RNA) where: Base-Base interactions energy: -607.822 where: short stacking energy: -256.623 Base-Backbone interact. energy: 0.753 local terms energy: -251.885547 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -69.474 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -805.827756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.827756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.334468 (E_RNA) where: Base-Base interactions energy: -572.502 where: short stacking energy: -262.377 Base-Backbone interact. energy: -0.283 local terms energy: -235.549298 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -66.681 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: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -793.495433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.495433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.660498 (E_RNA) where: Base-Base interactions energy: -554.622 where: short stacking energy: -250.357 Base-Backbone interact. energy: -0.767 local terms energy: -240.271101 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -716.606056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.606056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.221901 (E_RNA) where: Base-Base interactions energy: -527.146 where: short stacking energy: -242.275 Base-Backbone interact. energy: 0.673 local terms energy: -192.748959 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -61.327 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: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -760.814713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.814713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.127255 (E_RNA) where: Base-Base interactions energy: -545.979 where: short stacking energy: -231.153 Base-Backbone interact. energy: -0.470 local terms energy: -214.678149 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -60.579 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -935.694772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.694772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.197108 (E_RNA) where: Base-Base interactions energy: -658.095 where: short stacking energy: -281.502 Base-Backbone interact. energy: -0.402 local terms energy: -277.700174 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -71.689 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: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -929.439826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.439826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.982231 (E_RNA) where: Base-Base interactions energy: -655.347 where: short stacking energy: -292.284 Base-Backbone interact. energy: -2.461 local terms energy: -272.174559 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -59.277 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -77.254 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -894.528914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.528914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.780655 (E_RNA) where: Base-Base interactions energy: -629.600 where: short stacking energy: -279.703 Base-Backbone interact. energy: -3.154 local terms energy: -263.025977 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -76.810 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: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -880.732802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.732802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.946571 (E_RNA) where: Base-Base interactions energy: -617.667 where: short stacking energy: -261.277 Base-Backbone interact. energy: -1.881 local terms energy: -261.399027 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -73.173 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: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -807.310590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.310590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.380224 (E_RNA) where: Base-Base interactions energy: -566.399 where: short stacking energy: -244.500 Base-Backbone interact. energy: -0.283 local terms energy: -243.698919 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -66.358 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -789.993448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.993448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.565975 (E_RNA) where: Base-Base interactions energy: -563.174 where: short stacking energy: -242.411 Base-Backbone interact. energy: -0.088 local terms energy: -228.304117 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -63.392 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -766.109183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.109183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.553871 (E_RNA) where: Base-Base interactions energy: -550.644 where: short stacking energy: -230.066 Base-Backbone interact. energy: 0.088 local terms energy: -215.998056 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -56.679 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -729.983782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.983782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.756663 (E_RNA) where: Base-Base interactions energy: -518.935 where: short stacking energy: -230.494 Base-Backbone interact. energy: 0.147 local terms energy: -211.968748 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -54.002 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: 319 Temperature: 0.900000 Total energy: -946.308406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.308406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.450121 (E_RNA) where: Base-Base interactions energy: -662.664 where: short stacking energy: -293.730 Base-Backbone interact. energy: -2.966 local terms energy: -280.820206 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -48.164 tors. eta vs tors. theta energy: -78.800 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: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -897.639641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.639641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.983925 (E_RNA) where: Base-Base interactions energy: -632.892 where: short stacking energy: -270.869 Base-Backbone interact. energy: -1.382 local terms energy: -263.709578 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -60.949 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -76.129 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -894.372562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.372562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.042112 (E_RNA) where: Base-Base interactions energy: -639.274 where: short stacking energy: -279.960 Base-Backbone interact. energy: -0.836 local terms energy: -254.932326 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -72.347 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -888.653962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.653962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.955491 (E_RNA) where: Base-Base interactions energy: -644.441 where: short stacking energy: -285.822 Base-Backbone interact. energy: -1.507 local terms energy: -243.008066 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -74.356 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -809.673791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.673791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.109285 (E_RNA) where: Base-Base interactions energy: -561.447 where: short stacking energy: -243.195 Base-Backbone interact. energy: -1.404 local terms energy: -249.258780 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -65.639 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -782.404114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.404114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.678806 (E_RNA) where: Base-Base interactions energy: -537.812 where: short stacking energy: -221.327 Base-Backbone interact. energy: 1.301 local terms energy: -246.167626 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -63.479 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: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -763.860409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.860409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.737911 (E_RNA) where: Base-Base interactions energy: -535.218 where: short stacking energy: -228.022 Base-Backbone interact. energy: 0.120 local terms energy: -230.639317 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -61.573 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: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -754.182804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.182804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.424789 (E_RNA) where: Base-Base interactions energy: -520.868 where: short stacking energy: -225.864 Base-Backbone interact. energy: -1.111 local terms energy: -232.446047 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -57.510 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: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -957.508555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.508555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.676327 (E_RNA) where: Base-Base interactions energy: -678.212 where: short stacking energy: -301.162 Base-Backbone interact. energy: -1.373 local terms energy: -278.091136 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -79.113 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: 7 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -910.456570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.456570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.838269 (E_RNA) where: Base-Base interactions energy: -630.615 where: short stacking energy: -275.186 Base-Backbone interact. energy: -3.492 local terms energy: -276.731357 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -77.086 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: 8 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -869.892986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.892986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.540802 (E_RNA) where: Base-Base interactions energy: -614.781 where: short stacking energy: -270.532 Base-Backbone interact. energy: 0.482 local terms energy: -256.241393 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -65.885 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: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -882.160782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.160782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.257286 (E_RNA) where: Base-Base interactions energy: -630.659 where: short stacking energy: -284.359 Base-Backbone interact. energy: -1.419 local terms energy: -250.179325 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -76.327 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -835.490293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.490293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.801349 (E_RNA) where: Base-Base interactions energy: -602.168 where: short stacking energy: -273.345 Base-Backbone interact. energy: -3.068 local terms energy: -230.565196 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -76.878 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -787.573057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.573057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.747641 (E_RNA) where: Base-Base interactions energy: -574.829 where: short stacking energy: -255.939 Base-Backbone interact. energy: -0.397 local terms energy: -214.522195 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -66.565 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: 320 Temperature: 1.285714 Total energy: -750.727347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.727347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.945422 (E_RNA) where: Base-Base interactions energy: -510.466 where: short stacking energy: -234.273 Base-Backbone interact. energy: -1.290 local terms energy: -241.189644 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -62.118 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: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -727.405725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.405725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.308448 (E_RNA) where: Base-Base interactions energy: -512.025 where: short stacking energy: -216.118 Base-Backbone interact. energy: -0.947 local terms energy: -216.336375 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -59.221 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: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -936.038087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.038087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.400898 (E_RNA) where: Base-Base interactions energy: -652.314 where: short stacking energy: -293.312 Base-Backbone interact. energy: -1.029 local terms energy: -283.057379 where: bonds (distance) C4'-P energy: -52.946 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -75.736 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -937.283309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.283309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.597008 (E_RNA) where: Base-Base interactions energy: -658.996 where: short stacking energy: -296.200 Base-Backbone interact. energy: -2.254 local terms energy: -276.347549 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -62.667 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -82.492 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -911.724376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.724376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.112132 (E_RNA) where: Base-Base interactions energy: -654.667 where: short stacking energy: -288.244 Base-Backbone interact. energy: -2.117 local terms energy: -255.328787 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -70.729 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: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -859.320910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.320910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.079498 (E_RNA) where: Base-Base interactions energy: -613.580 where: short stacking energy: -267.337 Base-Backbone interact. energy: -0.787 local terms energy: -245.712555 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -72.664 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: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -822.164244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.164244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.676760 (E_RNA) where: Base-Base interactions energy: -580.240 where: short stacking energy: -260.570 Base-Backbone interact. energy: 1.001 local terms energy: -243.438127 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -70.971 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -814.852486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.852486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.308718 (E_RNA) where: Base-Base interactions energy: -575.031 where: short stacking energy: -252.742 Base-Backbone interact. energy: -0.144 local terms energy: -242.134215 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -68.396 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -743.163475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.163475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.465298 (E_RNA) where: Base-Base interactions energy: -520.486 where: short stacking energy: -231.215 Base-Backbone interact. energy: -0.954 local terms energy: -223.024649 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -55.230 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: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -757.431433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.431433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.656370 (E_RNA) where: Base-Base interactions energy: -536.159 where: short stacking energy: -229.604 Base-Backbone interact. energy: 1.527 local terms energy: -225.024934 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -68.426 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: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -934.925872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.925872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.221258 (E_RNA) where: Base-Base interactions energy: -658.355 where: short stacking energy: -302.261 Base-Backbone interact. energy: -1.049 local terms energy: -275.817747 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -61.501 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -81.537 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: 322 Temperature: 0.964286 Total energy: -916.171384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.171384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.060298 (E_RNA) where: Base-Base interactions energy: -640.609 where: short stacking energy: -274.914 Base-Backbone interact. energy: -0.322 local terms energy: -276.128754 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -72.430 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: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -898.014668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.014668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.276583 (E_RNA) where: Base-Base interactions energy: -630.737 where: short stacking energy: -266.517 Base-Backbone interact. energy: -0.732 local terms energy: -266.807464 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -68.949 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: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -900.114359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.114359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.433206 (E_RNA) where: Base-Base interactions energy: -644.146 where: short stacking energy: -287.611 Base-Backbone interact. energy: -0.671 local terms energy: -255.616157 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -68.240 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -844.004686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.004686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.217986 (E_RNA) where: Base-Base interactions energy: -610.904 where: short stacking energy: -273.407 Base-Backbone interact. energy: -1.714 local terms energy: -231.599293 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -66.610 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -766.026758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.026758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.381231 (E_RNA) where: Base-Base interactions energy: -547.763 where: short stacking energy: -244.275 Base-Backbone interact. energy: -0.949 local terms energy: -220.669470 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -64.001 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -773.386513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.386513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.787530 (E_RNA) where: Base-Base interactions energy: -550.303 where: short stacking energy: -237.251 Base-Backbone interact. energy: -2.093 local terms energy: -221.391023 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -753.392608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.392608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.253598 (E_RNA) where: Base-Base interactions energy: -536.314 where: short stacking energy: -239.946 Base-Backbone interact. energy: -0.915 local terms energy: -219.024852 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: 2.861 (S_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: 323 Temperature: 0.900000 Total energy: -934.386312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.386312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.549908 (E_RNA) where: Base-Base interactions energy: -661.091 where: short stacking energy: -287.002 Base-Backbone interact. energy: -0.635 local terms energy: -272.824022 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -81.963 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -941.369611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.369611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.059531 (E_RNA) where: Base-Base interactions energy: -672.411 where: short stacking energy: -289.486 Base-Backbone interact. energy: -0.744 local terms energy: -268.904789 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -70.703 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: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -927.742517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.742517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.243332 (E_RNA) where: Base-Base interactions energy: -654.819 where: short stacking energy: -285.053 Base-Backbone interact. energy: -0.963 local terms energy: -272.461200 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -56.762 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -44.987 tors. eta vs tors. theta energy: -77.243 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: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -839.281003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.281003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.671169 (E_RNA) where: Base-Base interactions energy: -591.774 where: short stacking energy: -265.054 Base-Backbone interact. energy: 0.219 local terms energy: -248.117035 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -70.109 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -886.210020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.210020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.542396 (E_RNA) where: Base-Base interactions energy: -622.588 where: short stacking energy: -281.473 Base-Backbone interact. energy: -1.054 local terms energy: -262.900250 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -47.720 tors. eta vs tors. theta energy: -68.142 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -787.214184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.214184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.888668 (E_RNA) where: Base-Base interactions energy: -565.627 where: short stacking energy: -239.119 Base-Backbone interact. energy: -0.507 local terms energy: -221.755538 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -774.776881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.776881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.558567 (E_RNA) where: Base-Base interactions energy: -551.355 where: short stacking energy: -248.776 Base-Backbone interact. energy: -0.309 local terms energy: -225.895322 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -62.120 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: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -766.153721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.153721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.821790 (E_RNA) where: Base-Base interactions energy: -557.020 where: short stacking energy: -246.321 Base-Backbone interact. energy: -0.381 local terms energy: -211.420338 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -64.227 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -940.314848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.314848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.724991 (E_RNA) where: Base-Base interactions energy: -659.373 where: short stacking energy: -292.961 Base-Backbone interact. energy: 0.034 local terms energy: -281.385688 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -42.118 tors. eta vs tors. theta energy: -75.267 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: 7 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -920.646767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.646767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.963588 (E_RNA) where: Base-Base interactions energy: -642.376 where: short stacking energy: -296.760 Base-Backbone interact. energy: -0.776 local terms energy: -277.811605 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -81.521 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -909.920693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.920693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.419224 (E_RNA) where: Base-Base interactions energy: -647.494 where: short stacking energy: -284.720 Base-Backbone interact. energy: -1.070 local terms energy: -261.856010 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -78.112 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: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -852.695544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.695544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.102531 (E_RNA) where: Base-Base interactions energy: -589.855 where: short stacking energy: -264.156 Base-Backbone interact. energy: -0.348 local terms energy: -262.899747 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -74.497 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -876.327007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.327007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.050872 (E_RNA) where: Base-Base interactions energy: -620.927 where: short stacking energy: -279.162 Base-Backbone interact. energy: -1.962 local terms energy: -254.161712 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -70.777 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: 6 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -802.142369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.142369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.913601 (E_RNA) where: Base-Base interactions energy: -586.632 where: short stacking energy: -252.374 Base-Backbone interact. energy: -1.390 local terms energy: -214.891449 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -61.875 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -777.033462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.033462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.335735 (E_RNA) where: Base-Base interactions energy: -545.514 where: short stacking energy: -234.005 Base-Backbone interact. energy: -0.479 local terms energy: -233.342946 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -65.562 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -730.749894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.749894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.433117 (E_RNA) where: Base-Base interactions energy: -537.289 where: short stacking energy: -230.213 Base-Backbone interact. energy: -0.494 local terms energy: -195.650633 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -57.577 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: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -939.248897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.248897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.861918 (E_RNA) where: Base-Base interactions energy: -659.147 where: short stacking energy: -289.325 Base-Backbone interact. energy: 0.110 local terms energy: -280.824989 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -44.828 tors. eta vs tors. theta energy: -74.718 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: 1 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -924.703377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.703377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.863263 (E_RNA) where: Base-Base interactions energy: -660.188 where: short stacking energy: -276.569 Base-Backbone interact. energy: -0.553 local terms energy: -264.121824 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -80.132 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -899.466439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.466439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.742833 (E_RNA) where: Base-Base interactions energy: -635.389 where: short stacking energy: -276.067 Base-Backbone interact. energy: -3.358 local terms energy: -260.995935 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -77.652 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -849.449522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.449522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.557906 (E_RNA) where: Base-Base interactions energy: -602.372 where: short stacking energy: -270.273 Base-Backbone interact. energy: -0.342 local terms energy: -246.843841 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -68.918 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -838.630078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.630078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.140409 (E_RNA) where: Base-Base interactions energy: -616.341 where: short stacking energy: -263.536 Base-Backbone interact. energy: -1.080 local terms energy: -221.719518 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -62.203 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: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -816.119304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.119304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.120679 (E_RNA) where: Base-Base interactions energy: -578.827 where: short stacking energy: -252.145 Base-Backbone interact. energy: -0.949 local terms energy: -239.344261 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -70.368 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -772.051366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.051366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.607110 (E_RNA) where: Base-Base interactions energy: -552.339 where: short stacking energy: -243.443 Base-Backbone interact. energy: 0.022 local terms energy: -220.289265 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -54.334 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: 325 Temperature: 1.350000 Total energy: -717.197552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.197552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.720220 (E_RNA) where: Base-Base interactions energy: -517.576 where: short stacking energy: -215.368 Base-Backbone interact. energy: 2.185 local terms energy: -206.329089 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -58.707 Dist. restrs. and SS energy: 4.523 (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: 326 Temperature: 0.900000 Total energy: -947.187773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.187773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.564703 (E_RNA) where: Base-Base interactions energy: -674.117 where: short stacking energy: -296.697 Base-Backbone interact. energy: -0.306 local terms energy: -273.141517 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -45.693 tors. eta vs tors. theta energy: -74.067 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -918.987246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.987246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.523196 (E_RNA) where: Base-Base interactions energy: -664.278 where: short stacking energy: -287.829 Base-Backbone interact. energy: -0.953 local terms energy: -254.291748 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -77.966 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: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -898.309034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.309034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.654099 (E_RNA) where: Base-Base interactions energy: -628.173 where: short stacking energy: -294.066 Base-Backbone interact. energy: -2.466 local terms energy: -268.015178 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -82.283 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -862.969129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.969129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.941207 (E_RNA) where: Base-Base interactions energy: -614.825 where: short stacking energy: -292.006 Base-Backbone interact. energy: -1.838 local terms energy: -247.278153 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -77.764 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: 8 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -867.571358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.571358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.976199 (E_RNA) where: Base-Base interactions energy: -618.067 where: short stacking energy: -263.648 Base-Backbone interact. energy: 0.361 local terms energy: -250.270550 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -66.045 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: 326 Temperature: 1.221429 Total energy: -802.123448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.123448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.729926 (E_RNA) where: Base-Base interactions energy: -577.235 where: short stacking energy: -254.474 Base-Backbone interact. energy: -1.191 local terms energy: -225.303927 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -65.374 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: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -750.299151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.299151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.017319 (E_RNA) where: Base-Base interactions energy: -536.883 where: short stacking energy: -242.607 Base-Backbone interact. energy: 0.924 local terms energy: -215.057801 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -62.873 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -732.715997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.715997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.192249 (E_RNA) where: Base-Base interactions energy: -535.060 where: short stacking energy: -228.478 Base-Backbone interact. energy: 3.315 local terms energy: -202.446856 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -61.038 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -941.882972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.882972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.000307 (E_RNA) where: Base-Base interactions energy: -662.116 where: short stacking energy: -283.004 Base-Backbone interact. energy: -1.375 local terms energy: -278.508768 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -76.044 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -928.586949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.586949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.279069 (E_RNA) where: Base-Base interactions energy: -658.333 where: short stacking energy: -286.315 Base-Backbone interact. energy: -1.363 local terms energy: -269.583668 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -76.774 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -910.039194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.039194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.247432 (E_RNA) where: Base-Base interactions energy: -641.563 where: short stacking energy: -290.706 Base-Backbone interact. energy: -1.346 local terms energy: -267.338685 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -74.674 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -875.298179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.298179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.575213 (E_RNA) where: Base-Base interactions energy: -650.240 where: short stacking energy: -279.142 Base-Backbone interact. energy: -2.056 local terms energy: -223.279618 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -70.310 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -850.303523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.303523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.786387 (E_RNA) where: Base-Base interactions energy: -604.322 where: short stacking energy: -269.595 Base-Backbone interact. energy: -0.073 local terms energy: -246.391868 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -74.349 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -805.222820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.222820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.687333 (E_RNA) where: Base-Base interactions energy: -584.225 where: short stacking energy: -255.632 Base-Backbone interact. energy: -0.767 local terms energy: -222.695329 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -64.786 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -756.406797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.406797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.757219 (E_RNA) where: Base-Base interactions energy: -540.411 where: short stacking energy: -221.281 Base-Backbone interact. energy: -0.739 local terms energy: -215.607286 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -51.755 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: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -748.765508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.765508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.004629 (E_RNA) where: Base-Base interactions energy: -538.281 where: short stacking energy: -231.924 Base-Backbone interact. energy: -1.675 local terms energy: -212.048772 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -58.553 Dist. restrs. and SS energy: 3.239 (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: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -933.360496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.360496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.622617 (E_RNA) where: Base-Base interactions energy: -654.401 where: short stacking energy: -277.586 Base-Backbone interact. energy: -2.592 local terms energy: -276.629135 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -79.555 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -900.862053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.862053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.755877 (E_RNA) where: Base-Base interactions energy: -637.030 where: short stacking energy: -275.304 Base-Backbone interact. energy: -0.580 local terms energy: -264.145387 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -55.196 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -77.685 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -901.374536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.374536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.112913 (E_RNA) where: Base-Base interactions energy: -639.572 where: short stacking energy: -287.134 Base-Backbone interact. energy: -1.489 local terms energy: -261.052823 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -82.825 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -884.316454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.316454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.783511 (E_RNA) where: Base-Base interactions energy: -636.234 where: short stacking energy: -272.179 Base-Backbone interact. energy: 1.808 local terms energy: -250.357589 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -74.650 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: 3 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -839.151698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.151698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.448391 (E_RNA) where: Base-Base interactions energy: -594.137 where: short stacking energy: -252.124 Base-Backbone interact. energy: -0.577 local terms energy: -244.735023 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -65.928 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -803.345713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.345713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.423671 (E_RNA) where: Base-Base interactions energy: -570.959 where: short stacking energy: -253.236 Base-Backbone interact. energy: -0.088 local terms energy: -235.376818 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -65.717 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -778.043182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.043182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.446449 (E_RNA) where: Base-Base interactions energy: -565.137 where: short stacking energy: -242.007 Base-Backbone interact. energy: -0.407 local terms energy: -214.902750 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -63.809 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: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -727.036906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.036906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.775748 (E_RNA) where: Base-Base interactions energy: -512.944 where: short stacking energy: -234.684 Base-Backbone interact. energy: -0.991 local terms energy: -213.840647 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -60.818 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -939.176713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.176713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.864537 (E_RNA) where: Base-Base interactions energy: -661.553 where: short stacking energy: -282.967 Base-Backbone interact. energy: -1.794 local terms energy: -276.517796 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -63.307 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -78.430 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -934.110291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.110291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.798919 (E_RNA) where: Base-Base interactions energy: -665.989 where: short stacking energy: -287.595 Base-Backbone interact. energy: -0.754 local terms energy: -268.056403 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -79.907 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: 1 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -882.594618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.594618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.148201 (E_RNA) where: Base-Base interactions energy: -614.861 where: short stacking energy: -258.139 Base-Backbone interact. energy: -0.729 local terms energy: -267.558384 where: bonds (distance) C4'-P energy: -54.399 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -73.746 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -863.998365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.998365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.197931 (E_RNA) where: Base-Base interactions energy: -618.738 where: short stacking energy: -265.376 Base-Backbone interact. energy: 1.667 local terms energy: -247.127609 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -73.760 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: 3 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -831.474966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.474966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.053550 (E_RNA) where: Base-Base interactions energy: -594.146 where: short stacking energy: -259.057 Base-Backbone interact. energy: -0.463 local terms energy: -237.444895 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -71.307 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -800.473408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.473408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.231903 (E_RNA) where: Base-Base interactions energy: -560.672 where: short stacking energy: -250.652 Base-Backbone interact. energy: -0.856 local terms energy: -240.703479 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -67.461 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -752.698930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.698930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.320311 (E_RNA) where: Base-Base interactions energy: -549.310 where: short stacking energy: -233.247 Base-Backbone interact. energy: -1.231 local terms energy: -204.779140 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -61.679 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -743.579834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.579834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.365774 (E_RNA) where: Base-Base interactions energy: -524.573 where: short stacking energy: -239.016 Base-Backbone interact. energy: -0.725 local terms energy: -219.067855 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -62.145 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: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -935.800857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.800857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.498196 (E_RNA) where: Base-Base interactions energy: -653.326 where: short stacking energy: -279.832 Base-Backbone interact. energy: -1.148 local terms energy: -282.023754 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -62.106 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -76.756 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: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -940.750389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.750389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.952718 (E_RNA) where: Base-Base interactions energy: -659.924 where: short stacking energy: -295.711 Base-Backbone interact. energy: -1.898 local terms energy: -279.131067 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -79.998 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -872.693090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.693090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.340006 (E_RNA) where: Base-Base interactions energy: -620.068 where: short stacking energy: -259.974 Base-Backbone interact. energy: 0.182 local terms energy: -253.454475 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -74.123 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -861.241942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.241942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.517934 (E_RNA) where: Base-Base interactions energy: -617.828 where: short stacking energy: -277.212 Base-Backbone interact. energy: -0.110 local terms energy: -243.580224 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -70.288 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -808.377173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.377173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.935615 (E_RNA) where: Base-Base interactions energy: -580.412 where: short stacking energy: -263.560 Base-Backbone interact. energy: 2.130 local terms energy: -231.653904 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -71.751 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: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -812.071527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.071527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.707167 (E_RNA) where: Base-Base interactions energy: -577.829 where: short stacking energy: -257.037 Base-Backbone interact. energy: 0.183 local terms energy: -235.060734 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -58.701 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: 6 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -780.190137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.190137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.361983 (E_RNA) where: Base-Base interactions energy: -558.687 where: short stacking energy: -244.759 Base-Backbone interact. energy: -0.127 local terms energy: -221.548548 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -60.615 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -743.601031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.601031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.312436 (E_RNA) where: Base-Base interactions energy: -547.143 where: short stacking energy: -243.231 Base-Backbone interact. energy: -0.524 local terms energy: -196.645301 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -63.596 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -939.597177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.597177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.424045 (E_RNA) where: Base-Base interactions energy: -670.194 where: short stacking energy: -284.368 Base-Backbone interact. energy: -0.110 local terms energy: -272.120045 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -77.564 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -921.529812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.529812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.361639 (E_RNA) where: Base-Base interactions energy: -661.558 where: short stacking energy: -297.019 Base-Backbone interact. energy: 1.441 local terms energy: -262.244681 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -59.696 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -79.576 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: 7 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -921.844854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.844854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.233456 (E_RNA) where: Base-Base interactions energy: -650.191 where: short stacking energy: -288.273 Base-Backbone interact. energy: -1.811 local terms energy: -270.230697 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -77.008 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -813.826729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.826729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.174840 (E_RNA) where: Base-Base interactions energy: -589.467 where: short stacking energy: -258.730 Base-Backbone interact. energy: 0.768 local terms energy: -226.476144 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -70.793 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: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -837.328862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.328862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.303993 (E_RNA) where: Base-Base interactions energy: -597.925 where: short stacking energy: -261.301 Base-Backbone interact. energy: 2.959 local terms energy: -243.337934 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -66.260 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -765.096962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.096962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.459071 (E_RNA) where: Base-Base interactions energy: -546.480 where: short stacking energy: -250.536 Base-Backbone interact. energy: 0.771 local terms energy: -219.749575 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -65.019 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -790.216158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.216158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.666644 (E_RNA) where: Base-Base interactions energy: -565.733 where: short stacking energy: -264.514 Base-Backbone interact. energy: 2.813 local terms energy: -227.746415 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -718.810367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.810367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.954859 (E_RNA) where: Base-Base interactions energy: -539.944 where: short stacking energy: -219.278 Base-Backbone interact. energy: -3.031 local terms energy: -178.979656 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -48.925 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: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -935.959630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.959630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.113484 (E_RNA) where: Base-Base interactions energy: -664.870 where: short stacking energy: -286.861 Base-Backbone interact. energy: -0.123 local terms energy: -271.121153 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -72.582 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: 2 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -921.665404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.665404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.776021 (E_RNA) where: Base-Base interactions energy: -656.729 where: short stacking energy: -295.604 Base-Backbone interact. energy: -0.671 local terms energy: -266.375718 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -77.413 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -910.258680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.258680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.024445 (E_RNA) where: Base-Base interactions energy: -645.842 where: short stacking energy: -286.338 Base-Backbone interact. energy: -1.845 local terms energy: -263.337931 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -80.936 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -826.251117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.251117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.877325 (E_RNA) where: Base-Base interactions energy: -581.770 where: short stacking energy: -255.730 Base-Backbone interact. energy: 0.054 local terms energy: -245.161888 where: bonds (distance) C4'-P energy: -51.647 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -847.711095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.711095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.016422 (E_RNA) where: Base-Base interactions energy: -618.289 where: short stacking energy: -263.604 Base-Backbone interact. energy: -1.029 local terms energy: -228.698485 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -68.404 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -764.404259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.404259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.354211 (E_RNA) where: Base-Base interactions energy: -543.517 where: short stacking energy: -247.820 Base-Backbone interact. energy: 4.260 local terms energy: -226.097702 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -51.204 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: 3 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -771.873832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.873832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.875178 (E_RNA) where: Base-Base interactions energy: -550.599 where: short stacking energy: -249.250 Base-Backbone interact. energy: -0.547 local terms energy: -221.728709 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -64.265 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -705.806255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.806255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.175893 (E_RNA) where: Base-Base interactions energy: -495.701 where: short stacking energy: -214.138 Base-Backbone interact. energy: 0.373 local terms energy: -215.848115 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -56.124 Dist. restrs. and SS energy: 5.370 (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: 333 Temperature: 0.900000 Total energy: -919.669234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.669234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.954456 (E_RNA) where: Base-Base interactions energy: -637.364 where: short stacking energy: -273.498 Base-Backbone interact. energy: -2.041 local terms energy: -280.549696 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -58.089 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -77.324 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -921.087259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.087259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.889636 (E_RNA) where: Base-Base interactions energy: -660.122 where: short stacking energy: -286.226 Base-Backbone interact. energy: -2.401 local terms energy: -260.366835 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -78.086 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: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -916.888523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.888523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.991823 (E_RNA) where: Base-Base interactions energy: -639.679 where: short stacking energy: -293.315 Base-Backbone interact. energy: 1.129 local terms energy: -278.441745 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -81.160 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -871.188102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.188102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.621522 (E_RNA) where: Base-Base interactions energy: -603.849 where: short stacking energy: -279.370 Base-Backbone interact. energy: -0.195 local terms energy: -267.578165 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -75.361 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -826.457722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.457722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.873943 (E_RNA) where: Base-Base interactions energy: -595.095 where: short stacking energy: -261.803 Base-Backbone interact. energy: -0.099 local terms energy: -233.680142 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -772.613971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.613971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.539381 (E_RNA) where: Base-Base interactions energy: -543.451 where: short stacking energy: -249.025 Base-Backbone interact. energy: -1.410 local terms energy: -228.678131 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -58.266 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -752.679019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.679019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.356812 (E_RNA) where: Base-Base interactions energy: -537.658 where: short stacking energy: -246.190 Base-Backbone interact. energy: -0.971 local terms energy: -214.727160 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -60.396 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -678.696738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.696738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.531263 (E_RNA) where: Base-Base interactions energy: -491.633 where: short stacking energy: -207.255 Base-Backbone interact. energy: -0.324 local terms energy: -190.573635 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -951.984152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.984152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.377822 (E_RNA) where: Base-Base interactions energy: -681.908 where: short stacking energy: -287.930 Base-Backbone interact. energy: -0.627 local terms energy: -269.842293 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -77.767 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -893.090931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.090931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.783121 (E_RNA) where: Base-Base interactions energy: -642.334 where: short stacking energy: -285.911 Base-Backbone interact. energy: -1.812 local terms energy: -249.637543 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -70.958 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -908.133538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.133538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.391868 (E_RNA) where: Base-Base interactions energy: -631.113 where: short stacking energy: -285.949 Base-Backbone interact. energy: -1.766 local terms energy: -275.512094 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -82.699 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -878.577161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.577161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.790148 (E_RNA) where: Base-Base interactions energy: -610.609 where: short stacking energy: -280.177 Base-Backbone interact. energy: -1.051 local terms energy: -267.130191 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -79.366 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: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -820.580910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.580910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.685060 (E_RNA) where: Base-Base interactions energy: -581.608 where: short stacking energy: -250.257 Base-Backbone interact. energy: -1.107 local terms energy: -238.969858 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -61.377 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: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -749.658037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.658037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.813639 (E_RNA) where: Base-Base interactions energy: -527.812 where: short stacking energy: -234.101 Base-Backbone interact. energy: -0.860 local terms energy: -221.140850 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -63.535 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -740.794028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.794028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.743263 (E_RNA) where: Base-Base interactions energy: -518.859 where: short stacking energy: -235.901 Base-Backbone interact. energy: 5.548 local terms energy: -228.431458 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -59.971 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -60.591 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: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -656.494752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.494752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.349260 (E_RNA) where: Base-Base interactions energy: -481.041 where: short stacking energy: -207.870 Base-Backbone interact. energy: -0.732 local terms energy: -176.576247 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -49.858 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: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -957.719576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.719576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.129719 (E_RNA) where: Base-Base interactions energy: -683.007 where: short stacking energy: -286.724 Base-Backbone interact. energy: -0.383 local terms energy: -275.740463 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -76.566 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: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -920.880567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.880567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.575065 (E_RNA) where: Base-Base interactions energy: -649.061 where: short stacking energy: -280.880 Base-Backbone interact. energy: -2.459 local terms energy: -270.055188 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -78.072 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -888.145120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.145120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.551941 (E_RNA) where: Base-Base interactions energy: -632.921 where: short stacking energy: -268.924 Base-Backbone interact. energy: -2.468 local terms energy: -253.163015 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -842.232263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.232263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.595556 (E_RNA) where: Base-Base interactions energy: -586.326 where: short stacking energy: -276.310 Base-Backbone interact. energy: -0.595 local terms energy: -255.674001 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -75.118 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: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -808.396291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.396291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.068036 (E_RNA) where: Base-Base interactions energy: -564.204 where: short stacking energy: -244.165 Base-Backbone interact. energy: -0.254 local terms energy: -246.609975 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -66.431 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -804.966064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.966064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.263132 (E_RNA) where: Base-Base interactions energy: -567.066 where: short stacking energy: -243.075 Base-Backbone interact. energy: -3.002 local terms energy: -235.195009 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -63.285 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: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -757.814762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.814762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.446110 (E_RNA) where: Base-Base interactions energy: -535.197 where: short stacking energy: -235.765 Base-Backbone interact. energy: -0.590 local terms energy: -222.658937 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -66.773 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: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -714.125619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.125619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.354885 (E_RNA) where: Base-Base interactions energy: -524.315 where: short stacking energy: -221.364 Base-Backbone interact. energy: -0.440 local terms energy: -192.600120 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 3.229 (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: 336 Temperature: 0.900000 Total energy: -925.039519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.039519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.556983 (E_RNA) where: Base-Base interactions energy: -657.850 where: short stacking energy: -266.783 Base-Backbone interact. energy: -0.412 local terms energy: -268.294810 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -73.219 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -908.033594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.033594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.398243 (E_RNA) where: Base-Base interactions energy: -630.930 where: short stacking energy: -273.511 Base-Backbone interact. energy: -1.320 local terms energy: -276.148902 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -46.919 tors. eta vs tors. theta energy: -75.819 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -893.564885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.564885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.750670 (E_RNA) where: Base-Base interactions energy: -627.884 where: short stacking energy: -273.982 Base-Backbone interact. energy: -0.179 local terms energy: -265.687589 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -72.562 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -858.426307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.426307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.872492 (E_RNA) where: Base-Base interactions energy: -618.316 where: short stacking energy: -279.025 Base-Backbone interact. energy: -0.332 local terms energy: -240.224917 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -70.147 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: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -820.478058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.478058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.694654 (E_RNA) where: Base-Base interactions energy: -576.677 where: short stacking energy: -255.246 Base-Backbone interact. energy: -1.284 local terms energy: -242.733155 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -67.284 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -768.007462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.007462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.841843 (E_RNA) where: Base-Base interactions energy: -547.320 where: short stacking energy: -243.762 Base-Backbone interact. energy: 4.375 local terms energy: -227.897451 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -64.112 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: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -776.786046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.786046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.590629 (E_RNA) where: Base-Base interactions energy: -545.147 where: short stacking energy: -240.222 Base-Backbone interact. energy: 2.944 local terms energy: -235.387273 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -62.302 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: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -730.763294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.763294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.895707 (E_RNA) where: Base-Base interactions energy: -525.569 where: short stacking energy: -222.264 Base-Backbone interact. energy: -2.920 local terms energy: -206.406513 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -58.595 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -956.493340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.493340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.076398 (E_RNA) where: Base-Base interactions energy: -684.881 where: short stacking energy: -294.049 Base-Backbone interact. energy: -2.171 local terms energy: -271.025146 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -75.971 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -924.337009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.337009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.543780 (E_RNA) where: Base-Base interactions energy: -655.778 where: short stacking energy: -292.050 Base-Backbone interact. energy: -0.789 local terms energy: -267.976630 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -67.947 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -903.334195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.334195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.943671 (E_RNA) where: Base-Base interactions energy: -638.961 where: short stacking energy: -277.931 Base-Backbone interact. energy: -1.591 local terms energy: -263.391948 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -74.015 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -880.942738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.942738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.116204 (E_RNA) where: Base-Base interactions energy: -620.742 where: short stacking energy: -284.294 Base-Backbone interact. energy: -1.684 local terms energy: -258.689855 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -74.004 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: 3 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -825.961218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.961218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.165231 (E_RNA) where: Base-Base interactions energy: -586.970 where: short stacking energy: -250.690 Base-Backbone interact. energy: 0.082 local terms energy: -239.277682 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -70.812 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -762.181284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.181284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.871635 (E_RNA) where: Base-Base interactions energy: -553.475 where: short stacking energy: -235.486 Base-Backbone interact. energy: -0.898 local terms energy: -212.498854 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -56.320 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -772.652533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.652533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.968731 (E_RNA) where: Base-Base interactions energy: -554.965 where: short stacking energy: -231.389 Base-Backbone interact. energy: -0.393 local terms energy: -219.610993 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -60.538 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -754.974544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.974544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.535993 (E_RNA) where: Base-Base interactions energy: -540.412 where: short stacking energy: -237.351 Base-Backbone interact. energy: 1.010 local terms energy: -217.134312 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -63.553 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: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -946.084398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.084398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.172263 (E_RNA) where: Base-Base interactions energy: -671.275 where: short stacking energy: -285.899 Base-Backbone interact. energy: -2.171 local terms energy: -273.725963 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -75.828 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: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -927.259234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.259234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.673939 (E_RNA) where: Base-Base interactions energy: -659.150 where: short stacking energy: -287.666 Base-Backbone interact. energy: -2.459 local terms energy: -266.064590 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -58.774 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -75.137 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -902.211433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.211433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.665878 (E_RNA) where: Base-Base interactions energy: -650.161 where: short stacking energy: -285.777 Base-Backbone interact. energy: 2.118 local terms energy: -254.623417 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -77.227 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -875.638931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.638931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.976755 (E_RNA) where: Base-Base interactions energy: -631.117 where: short stacking energy: -275.805 Base-Backbone interact. energy: -0.355 local terms energy: -244.504680 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -67.508 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -829.006333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.006333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.876985 (E_RNA) where: Base-Base interactions energy: -591.700 where: short stacking energy: -257.055 Base-Backbone interact. energy: -2.315 local terms energy: -235.861513 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -70.663 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: 338 Temperature: 1.221429 Total energy: -793.708728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.708728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.729988 (E_RNA) where: Base-Base interactions energy: -562.321 where: short stacking energy: -249.219 Base-Backbone interact. energy: -0.276 local terms energy: -235.133512 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -766.704077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.704077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.643494 (E_RNA) where: Base-Base interactions energy: -556.565 where: short stacking energy: -237.524 Base-Backbone interact. energy: -0.723 local terms energy: -210.356204 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -58.921 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: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -731.567869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.567869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.257371 (E_RNA) where: Base-Base interactions energy: -521.700 where: short stacking energy: -210.501 Base-Backbone interact. energy: -1.069 local terms energy: -211.487976 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -948.039542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.039542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.504689 (E_RNA) where: Base-Base interactions energy: -668.026 where: short stacking energy: -282.462 Base-Backbone interact. energy: -2.199 local terms energy: -280.280039 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -76.808 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -923.031727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.031727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.661214 (E_RNA) where: Base-Base interactions energy: -649.166 where: short stacking energy: -282.098 Base-Backbone interact. energy: 0.601 local terms energy: -275.096015 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -79.376 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -889.953971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.953971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.475858 (E_RNA) where: Base-Base interactions energy: -625.534 where: short stacking energy: -281.561 Base-Backbone interact. energy: -1.921 local terms energy: -263.020587 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -74.206 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -848.484254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.484254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.961648 (E_RNA) where: Base-Base interactions energy: -606.551 where: short stacking energy: -259.252 Base-Backbone interact. energy: 0.063 local terms energy: -242.474065 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -62.430 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: 339 Temperature: 1.157143 Total energy: -817.557850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.557850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.794866 (E_RNA) where: Base-Base interactions energy: -578.645 where: short stacking energy: -237.090 Base-Backbone interact. energy: -3.429 local terms energy: -235.720635 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -69.361 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -770.839770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.839770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.090351 (E_RNA) where: Base-Base interactions energy: -567.497 where: short stacking energy: -256.713 Base-Backbone interact. energy: -0.420 local terms energy: -206.173473 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -61.146 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -766.467475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.467475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.151506 (E_RNA) where: Base-Base interactions energy: -553.195 where: short stacking energy: -239.586 Base-Backbone interact. energy: -1.051 local terms energy: -212.906176 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -63.538 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -746.035426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.035426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.974941 (E_RNA) where: Base-Base interactions energy: -535.425 where: short stacking energy: -229.520 Base-Backbone interact. energy: -0.782 local terms energy: -210.768297 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -57.480 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: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -956.616515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.616515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.077191 (E_RNA) where: Base-Base interactions energy: -677.414 where: short stacking energy: -287.894 Base-Backbone interact. energy: -1.399 local terms energy: -279.264091 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -57.783 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -75.927 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -925.540804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.540804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.909810 (E_RNA) where: Base-Base interactions energy: -655.793 where: short stacking energy: -287.098 Base-Backbone interact. energy: -1.012 local terms energy: -269.104975 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -59.871 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -74.447 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: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -901.166265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.166265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.557766 (E_RNA) where: Base-Base interactions energy: -651.784 where: short stacking energy: -300.226 Base-Backbone interact. energy: -1.314 local terms energy: -248.459409 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -76.262 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: 1 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -847.433739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.433739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.667674 (E_RNA) where: Base-Base interactions energy: -620.687 where: short stacking energy: -263.763 Base-Backbone interact. energy: -0.515 local terms energy: -226.465152 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -67.459 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -828.855546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.855546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.759487 (E_RNA) where: Base-Base interactions energy: -597.952 where: short stacking energy: -269.036 Base-Backbone interact. energy: -1.293 local terms energy: -232.514252 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -65.926 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: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -776.885237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.885237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.707767 (E_RNA) where: Base-Base interactions energy: -546.418 where: short stacking energy: -236.809 Base-Backbone interact. energy: -0.643 local terms energy: -232.646903 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -60.454 Dist. restrs. and SS energy: 2.823 (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: 6 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -760.871574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.871574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.856299 (E_RNA) where: Base-Base interactions energy: -553.503 where: short stacking energy: -239.470 Base-Backbone interact. energy: -0.329 local terms energy: -208.024032 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -59.177 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -783.779202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.779202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.477630 (E_RNA) where: Base-Base interactions energy: -564.479 where: short stacking energy: -238.675 Base-Backbone interact. energy: -2.797 local terms energy: -217.201532 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -68.361 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -940.169841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.169841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.577942 (E_RNA) where: Base-Base interactions energy: -662.927 where: short stacking energy: -282.345 Base-Backbone interact. energy: -1.009 local terms energy: -277.642358 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -76.511 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -901.819472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.819472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.068842 (E_RNA) where: Base-Base interactions energy: -656.864 where: short stacking energy: -281.695 Base-Backbone interact. energy: -0.696 local terms energy: -244.509314 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -68.353 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -882.285944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.285944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.401217 (E_RNA) where: Base-Base interactions energy: -645.753 where: short stacking energy: -283.212 Base-Backbone interact. energy: -0.231 local terms energy: -236.417676 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -71.368 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -852.537930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.537930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.064531 (E_RNA) where: Base-Base interactions energy: -611.146 where: short stacking energy: -271.045 Base-Backbone interact. energy: 0.218 local terms energy: -243.136758 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -66.939 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -822.511393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.511393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.704938 (E_RNA) where: Base-Base interactions energy: -571.340 where: short stacking energy: -241.821 Base-Backbone interact. energy: -0.575 local terms energy: -250.790460 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -62.822 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: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -761.416550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.416550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.457452 (E_RNA) where: Base-Base interactions energy: -532.996 where: short stacking energy: -222.430 Base-Backbone interact. energy: -0.223 local terms energy: -231.238181 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -60.119 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -780.552439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.552439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.401879 (E_RNA) where: Base-Base interactions energy: -541.545 where: short stacking energy: -228.173 Base-Backbone interact. energy: -0.684 local terms energy: -239.172991 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -66.348 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: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -755.328904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.328904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.347097 (E_RNA) where: Base-Base interactions energy: -526.064 where: short stacking energy: -231.353 Base-Backbone interact. energy: -3.237 local terms energy: -227.046309 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -67.679 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: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -927.254674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.254674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.293286 (E_RNA) where: Base-Base interactions energy: -666.342 where: short stacking energy: -286.903 Base-Backbone interact. energy: -1.663 local terms energy: -261.287536 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -73.552 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: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -903.064735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.064735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.799279 (E_RNA) where: Base-Base interactions energy: -648.911 where: short stacking energy: -276.091 Base-Backbone interact. energy: -1.255 local terms energy: -253.633819 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -67.514 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: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -875.008468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.008468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.082043 (E_RNA) where: Base-Base interactions energy: -630.085 where: short stacking energy: -275.589 Base-Backbone interact. energy: -0.579 local terms energy: -244.418715 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -72.603 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -870.065660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.065660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.742532 (E_RNA) where: Base-Base interactions energy: -623.649 where: short stacking energy: -277.417 Base-Backbone interact. energy: -1.468 local terms energy: -246.624893 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -72.873 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -816.989933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.989933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.617544 (E_RNA) where: Base-Base interactions energy: -588.583 where: short stacking energy: -252.641 Base-Backbone interact. energy: -0.715 local terms energy: -228.320061 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -65.251 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: 5 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -806.301234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.301234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.844508 (E_RNA) where: Base-Base interactions energy: -581.073 where: short stacking energy: -253.066 Base-Backbone interact. energy: -1.335 local terms energy: -228.436967 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -62.203 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -797.227845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.227845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.751939 (E_RNA) where: Base-Base interactions energy: -579.264 where: short stacking energy: -262.964 Base-Backbone interact. energy: -0.235 local terms energy: -218.253121 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -717.691733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.691733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.380779 (E_RNA) where: Base-Base interactions energy: -521.218 where: short stacking energy: -223.527 Base-Backbone interact. energy: -0.432 local terms energy: -197.730913 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -62.244 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -928.942110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.942110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.179901 (E_RNA) where: Base-Base interactions energy: -656.363 where: short stacking energy: -278.003 Base-Backbone interact. energy: 0.627 local terms energy: -275.444017 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -77.873 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -920.786688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.786688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.974128 (E_RNA) where: Base-Base interactions energy: -651.232 where: short stacking energy: -297.017 Base-Backbone interact. energy: 0.578 local terms energy: -270.320605 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -74.343 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -897.937813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.937813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.318651 (E_RNA) where: Base-Base interactions energy: -646.692 where: short stacking energy: -285.424 Base-Backbone interact. energy: -1.684 local terms energy: -249.942767 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -75.562 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: 1 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -850.765417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.765417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.197386 (E_RNA) where: Base-Base interactions energy: -604.259 where: short stacking energy: -269.270 Base-Backbone interact. energy: -1.463 local terms energy: -245.475790 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -72.855 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: 3 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -837.910726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.910726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.138368 (E_RNA) where: Base-Base interactions energy: -597.733 where: short stacking energy: -255.730 Base-Backbone interact. energy: -1.532 local terms energy: -239.874068 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -73.283 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: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -790.671239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.671239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.542522 (E_RNA) where: Base-Base interactions energy: -548.538 where: short stacking energy: -246.532 Base-Backbone interact. energy: -0.894 local terms energy: -242.111079 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -68.877 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -764.559844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.559844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.197554 (E_RNA) where: Base-Base interactions energy: -549.674 where: short stacking energy: -233.509 Base-Backbone interact. energy: -2.183 local terms energy: -216.339811 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -58.500 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -757.466397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.466397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.160525 (E_RNA) where: Base-Base interactions energy: -544.443 where: short stacking energy: -238.729 Base-Backbone interact. energy: 0.437 local terms energy: -214.155131 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -56.651 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -942.596310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.596310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.912425 (E_RNA) where: Base-Base interactions energy: -676.267 where: short stacking energy: -287.121 Base-Backbone interact. energy: -1.284 local terms energy: -268.361248 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -78.896 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -926.829459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.829459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.991323 (E_RNA) where: Base-Base interactions energy: -657.946 where: short stacking energy: -293.249 Base-Backbone interact. energy: -1.229 local terms energy: -267.816632 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -76.220 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: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -885.576309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.576309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.973277 (E_RNA) where: Base-Base interactions energy: -640.031 where: short stacking energy: -277.162 Base-Backbone interact. energy: -3.754 local terms energy: -242.187372 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -73.255 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -869.010795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.010795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.591057 (E_RNA) where: Base-Base interactions energy: -605.658 where: short stacking energy: -274.136 Base-Backbone interact. energy: -1.736 local terms energy: -263.196555 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -71.139 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -832.063779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.063779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.390887 (E_RNA) where: Base-Base interactions energy: -589.733 where: short stacking energy: -267.577 Base-Backbone interact. energy: -1.526 local terms energy: -241.131708 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -77.214 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -804.451225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.451225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.927504 (E_RNA) where: Base-Base interactions energy: -571.663 where: short stacking energy: -253.061 Base-Backbone interact. energy: -0.719 local terms energy: -232.545276 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -61.929 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: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -766.356489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.356489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.849551 (E_RNA) where: Base-Base interactions energy: -553.616 where: short stacking energy: -252.397 Base-Backbone interact. energy: 0.570 local terms energy: -218.803119 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -64.802 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -755.392469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.392469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.446046 (E_RNA) where: Base-Base interactions energy: -542.032 where: short stacking energy: -237.830 Base-Backbone interact. energy: 2.855 local terms energy: -217.269753 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -62.930 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: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -956.003264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.003264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.169712 (E_RNA) where: Base-Base interactions energy: -679.432 where: short stacking energy: -288.996 Base-Backbone interact. energy: -1.684 local terms energy: -278.053508 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -48.136 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: 3.166 (S_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: 345 Temperature: 0.964286 Total energy: -892.726465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.726465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.907563 (E_RNA) where: Base-Base interactions energy: -631.678 where: short stacking energy: -272.892 Base-Backbone interact. energy: -0.143 local terms energy: -261.086752 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -73.720 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: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -904.328148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.328148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.167245 (E_RNA) where: Base-Base interactions energy: -634.992 where: short stacking energy: -291.406 Base-Backbone interact. energy: 1.099 local terms energy: -271.273935 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -81.110 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: 1 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -880.968742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.968742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.864976 (E_RNA) where: Base-Base interactions energy: -613.673 where: short stacking energy: -278.646 Base-Backbone interact. energy: 1.356 local terms energy: -269.547590 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -77.170 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: 3 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -865.817360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.817360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.217010 (E_RNA) where: Base-Base interactions energy: -595.756 where: short stacking energy: -269.479 Base-Backbone interact. energy: -3.787 local terms energy: -266.674594 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -77.866 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -777.516480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.516480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.967781 (E_RNA) where: Base-Base interactions energy: -553.516 where: short stacking energy: -237.054 Base-Backbone interact. energy: -0.394 local terms energy: -224.057600 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -60.998 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -757.983869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.983869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.385043 (E_RNA) where: Base-Base interactions energy: -542.182 where: short stacking energy: -253.915 Base-Backbone interact. energy: 2.604 local terms energy: -224.806337 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -60.483 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -724.105394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.105394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.944256 (E_RNA) where: Base-Base interactions energy: -549.883 where: short stacking energy: -232.373 Base-Backbone interact. energy: -2.268 local terms energy: -172.793857 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -58.176 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -950.234169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.234169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.391414 (E_RNA) where: Base-Base interactions energy: -682.180 where: short stacking energy: -289.730 Base-Backbone interact. energy: -2.201 local terms energy: -270.010504 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -79.713 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -935.124636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.124636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.590665 (E_RNA) where: Base-Base interactions energy: -662.104 where: short stacking energy: -286.482 Base-Backbone interact. energy: -0.660 local terms energy: -272.826498 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -84.137 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -900.888099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.888099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.169788 (E_RNA) where: Base-Base interactions energy: -640.734 where: short stacking energy: -272.296 Base-Backbone interact. energy: 2.083 local terms energy: -262.518918 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -80.475 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -881.786681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.786681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.174448 (E_RNA) where: Base-Base interactions energy: -618.958 where: short stacking energy: -277.731 Base-Backbone interact. energy: -0.667 local terms energy: -262.549284 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -75.775 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: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -848.545071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.545071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.871861 (E_RNA) where: Base-Base interactions energy: -605.180 where: short stacking energy: -266.086 Base-Backbone interact. energy: -0.711 local terms energy: -242.980763 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -67.394 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: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -775.704176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.704176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.299647 (E_RNA) where: Base-Base interactions energy: -533.890 where: short stacking energy: -245.404 Base-Backbone interact. energy: -0.403 local terms energy: -242.006882 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -65.778 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: 6 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -761.404874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.404874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.036976 (E_RNA) where: Base-Base interactions energy: -536.858 where: short stacking energy: -237.171 Base-Backbone interact. energy: -0.301 local terms energy: -224.877784 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -741.092604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.092604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.404921 (E_RNA) where: Base-Base interactions energy: -514.374 where: short stacking energy: -216.079 Base-Backbone interact. energy: -0.554 local terms energy: -234.476012 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -67.932 Dist. restrs. and SS energy: 8.312 (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: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -951.132083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.132083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.873917 (E_RNA) where: Base-Base interactions energy: -675.019 where: short stacking energy: -289.495 Base-Backbone interact. energy: -0.465 local terms energy: -278.389897 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -45.025 tors. eta vs tors. theta energy: -77.568 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: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -902.423360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.423360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.587289 (E_RNA) where: Base-Base interactions energy: -639.983 where: short stacking energy: -291.134 Base-Backbone interact. energy: -0.576 local terms energy: -262.027839 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -77.727 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -893.488416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.488416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.308050 (E_RNA) where: Base-Base interactions energy: -615.806 where: short stacking energy: -277.666 Base-Backbone interact. energy: -0.513 local terms energy: -277.989294 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -74.544 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: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -887.685515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.685515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.021409 (E_RNA) where: Base-Base interactions energy: -620.730 where: short stacking energy: -284.316 Base-Backbone interact. energy: -0.576 local terms energy: -266.714721 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -76.457 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -843.601395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.601395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.769566 (E_RNA) where: Base-Base interactions energy: -601.140 where: short stacking energy: -266.292 Base-Backbone interact. energy: 1.036 local terms energy: -243.665742 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -75.005 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: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -768.408480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.408480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.537755 (E_RNA) where: Base-Base interactions energy: -545.785 where: short stacking energy: -240.519 Base-Backbone interact. energy: -0.252 local terms energy: -222.501134 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -58.858 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -763.001264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.001264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.560724 (E_RNA) where: Base-Base interactions energy: -539.375 where: short stacking energy: -241.433 Base-Backbone interact. energy: -0.682 local terms energy: -223.503553 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -59.740 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -721.209938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.209938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.167722 (E_RNA) where: Base-Base interactions energy: -515.037 where: short stacking energy: -220.295 Base-Backbone interact. energy: -0.722 local terms energy: -210.408825 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -61.942 Dist. restrs. and SS energy: 4.958 (S_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: -947.712944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.712944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.298153 (E_RNA) where: Base-Base interactions energy: -681.215 where: short stacking energy: -297.546 Base-Backbone interact. energy: -1.279 local terms energy: -267.804421 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -72.460 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -904.359641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.359641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.828345 (E_RNA) where: Base-Base interactions energy: -640.196 where: short stacking energy: -299.374 Base-Backbone interact. energy: -0.776 local terms energy: -263.856524 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -74.104 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: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -895.527679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.527679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.281490 (E_RNA) where: Base-Base interactions energy: -633.875 where: short stacking energy: -295.279 Base-Backbone interact. energy: -0.754 local terms energy: -261.651997 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -76.566 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: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -859.930663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.930663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.604807 (E_RNA) where: Base-Base interactions energy: -602.483 where: short stacking energy: -272.407 Base-Backbone interact. energy: -0.234 local terms energy: -258.888449 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -72.760 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -865.936798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.936798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.184989 (E_RNA) where: Base-Base interactions energy: -613.381 where: short stacking energy: -262.095 Base-Backbone interact. energy: 0.427 local terms energy: -253.230746 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -72.581 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: 6 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -762.490532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.490532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.009184 (E_RNA) where: Base-Base interactions energy: -554.533 where: short stacking energy: -241.482 Base-Backbone interact. energy: -0.948 local terms energy: -207.527570 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -800.489217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.489217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.035113 (E_RNA) where: Base-Base interactions energy: -567.213 where: short stacking energy: -258.017 Base-Backbone interact. energy: 0.731 local terms energy: -241.553503 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -67.544 Dist. restrs. and SS energy: 7.546 (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: 348 Temperature: 1.350000 Total energy: -722.761799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.761799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.423535 (E_RNA) where: Base-Base interactions energy: -518.778 where: short stacking energy: -223.597 Base-Backbone interact. energy: -0.167 local terms energy: -204.478291 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -55.058 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -961.899711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.899711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.459278 (E_RNA) where: Base-Base interactions energy: -694.902 where: short stacking energy: -301.364 Base-Backbone interact. energy: -0.459 local terms energy: -269.098517 where: bonds (distance) C4'-P energy: -57.935 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -75.197 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -910.734376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.734376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.049169 (E_RNA) where: Base-Base interactions energy: -652.324 where: short stacking energy: -277.333 Base-Backbone interact. energy: -0.408 local terms energy: -258.316856 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -76.972 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -878.689437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.689437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.089727 (E_RNA) where: Base-Base interactions energy: -614.918 where: short stacking energy: -278.176 Base-Backbone interact. energy: -0.789 local terms energy: -263.383032 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -76.300 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: 1.092857 Total energy: -880.708975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.708975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.942997 (E_RNA) where: Base-Base interactions energy: -629.065 where: short stacking energy: -274.495 Base-Backbone interact. energy: -1.542 local terms energy: -250.336374 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -76.268 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -838.958437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.958437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.249919 (E_RNA) where: Base-Base interactions energy: -596.270 where: short stacking energy: -263.620 Base-Backbone interact. energy: -0.360 local terms energy: -243.619776 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -66.951 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -783.524401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.524401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.932980 (E_RNA) where: Base-Base interactions energy: -541.898 where: short stacking energy: -252.086 Base-Backbone interact. energy: 0.581 local terms energy: -242.615638 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -67.148 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -764.880225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.880225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.523784 (E_RNA) where: Base-Base interactions energy: -537.182 where: short stacking energy: -235.618 Base-Backbone interact. energy: -2.514 local terms energy: -230.828176 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -66.290 Dist. restrs. and SS energy: 5.644 (S_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: 349 Temperature: 1.350000 Total energy: -738.607253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.607253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.265487 (E_RNA) where: Base-Base interactions energy: -525.332 where: short stacking energy: -226.674 Base-Backbone interact. energy: -0.702 local terms energy: -213.231384 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -56.280 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: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -932.732657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.732657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.815836 (E_RNA) where: Base-Base interactions energy: -677.244 where: short stacking energy: -297.078 Base-Backbone interact. energy: -0.017 local terms energy: -258.554842 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -75.987 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -905.406701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.406701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.622281 (E_RNA) where: Base-Base interactions energy: -639.894 where: short stacking energy: -291.229 Base-Backbone interact. energy: -1.619 local terms energy: -264.108509 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -75.446 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: 8 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -901.979275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.979275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.205573 (E_RNA) where: Base-Base interactions energy: -639.730 where: short stacking energy: -281.264 Base-Backbone interact. energy: -0.486 local terms energy: -261.990144 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -50.716 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -75.582 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -847.140097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.140097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.440005 (E_RNA) where: Base-Base interactions energy: -598.141 where: short stacking energy: -275.446 Base-Backbone interact. energy: -1.395 local terms energy: -247.903800 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -74.475 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: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -821.964401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.964401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.060526 (E_RNA) where: Base-Base interactions energy: -584.370 where: short stacking energy: -262.221 Base-Backbone interact. energy: -1.658 local terms energy: -237.032480 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -66.783 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: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -780.598139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.598139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.935299 (E_RNA) where: Base-Base interactions energy: -564.361 where: short stacking energy: -248.243 Base-Backbone interact. energy: -1.772 local terms energy: -214.801727 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -61.990 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -756.989381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.989381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.922999 (E_RNA) where: Base-Base interactions energy: -549.954 where: short stacking energy: -236.789 Base-Backbone interact. energy: -2.468 local terms energy: -205.501180 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -58.733 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -759.224746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.224746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.292367 (E_RNA) where: Base-Base interactions energy: -560.578 where: short stacking energy: -250.871 Base-Backbone interact. energy: 3.985 local terms energy: -207.699065 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -64.051 Dist. restrs. and SS energy: 5.068 (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: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -932.236649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.236649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.314234 (E_RNA) where: Base-Base interactions energy: -666.000 where: short stacking energy: -297.535 Base-Backbone interact. energy: -0.888 local terms energy: -269.426319 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -77.719 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -919.449934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.449934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.633947 (E_RNA) where: Base-Base interactions energy: -649.211 where: short stacking energy: -302.062 Base-Backbone interact. energy: -0.784 local terms energy: -269.638821 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -59.468 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -78.019 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: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -860.236814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.236814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.670200 (E_RNA) where: Base-Base interactions energy: -609.991 where: short stacking energy: -255.218 Base-Backbone interact. energy: -1.132 local terms energy: -249.547269 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -64.239 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -856.447441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.447441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.769101 (E_RNA) where: Base-Base interactions energy: -608.595 where: short stacking energy: -257.071 Base-Backbone interact. energy: -1.297 local terms energy: -246.876755 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -68.450 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -834.707783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.707783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.276950 (E_RNA) where: Base-Base interactions energy: -577.927 where: short stacking energy: -252.588 Base-Backbone interact. energy: -0.616 local terms energy: -258.734582 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -66.157 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -806.137491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.137491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.631318 (E_RNA) where: Base-Base interactions energy: -559.677 where: short stacking energy: -248.528 Base-Backbone interact. energy: 1.088 local terms energy: -248.041633 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -62.926 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: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -765.246285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.246285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.053570 (E_RNA) where: Base-Base interactions energy: -555.531 where: short stacking energy: -249.741 Base-Backbone interact. energy: -0.651 local terms energy: -209.871441 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -65.134 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -744.009490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.009490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.569139 (E_RNA) where: Base-Base interactions energy: -540.190 where: short stacking energy: -224.236 Base-Backbone interact. energy: -0.704 local terms energy: -205.674939 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -941.263335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.263335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.897498 (E_RNA) where: Base-Base interactions energy: -678.672 where: short stacking energy: -297.989 Base-Backbone interact. energy: -1.313 local terms energy: -265.912566 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -76.877 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -897.916673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.916673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.455054 (E_RNA) where: Base-Base interactions energy: -642.855 where: short stacking energy: -286.948 Base-Backbone interact. energy: -1.878 local terms energy: -253.721943 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -69.245 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: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -857.587961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.587961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.925822 (E_RNA) where: Base-Base interactions energy: -602.336 where: short stacking energy: -244.713 Base-Backbone interact. energy: -4.315 local terms energy: -252.274510 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -56.824 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -74.499 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: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -874.242109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.242109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.811931 (E_RNA) where: Base-Base interactions energy: -614.996 where: short stacking energy: -268.446 Base-Backbone interact. energy: -1.837 local terms energy: -257.979140 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -72.833 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -797.151247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.151247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.641981 (E_RNA) where: Base-Base interactions energy: -570.762 where: short stacking energy: -240.803 Base-Backbone interact. energy: -2.484 local terms energy: -224.396506 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -66.300 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: 1 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -800.379549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.379549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.066898 (E_RNA) where: Base-Base interactions energy: -542.300 where: short stacking energy: -235.120 Base-Backbone interact. energy: -1.222 local terms energy: -259.544346 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -72.205 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -799.005398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.005398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.147092 (E_RNA) where: Base-Base interactions energy: -581.781 where: short stacking energy: -269.230 Base-Backbone interact. energy: -0.698 local terms energy: -217.668009 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -71.330 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -726.310954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.310954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.209740 (E_RNA) where: Base-Base interactions energy: -526.221 where: short stacking energy: -234.138 Base-Backbone interact. energy: -0.887 local terms energy: -203.102333 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -933.949018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.949018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.126771 (E_RNA) where: Base-Base interactions energy: -659.698 where: short stacking energy: -296.598 Base-Backbone interact. energy: -0.022 local terms energy: -277.406187 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -48.384 tors. eta vs tors. theta energy: -73.409 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -881.643350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.643350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.792764 (E_RNA) where: Base-Base interactions energy: -614.983 where: short stacking energy: -278.541 Base-Backbone interact. energy: -0.242 local terms energy: -266.567556 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -72.776 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -884.867946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.867946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.354669 (E_RNA) where: Base-Base interactions energy: -635.573 where: short stacking energy: -256.391 Base-Backbone interact. energy: -2.060 local terms energy: -248.721700 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -73.240 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: 353 Temperature: 1.092857 Total energy: -881.548627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.548627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.246899 (E_RNA) where: Base-Base interactions energy: -625.733 where: short stacking energy: -278.562 Base-Backbone interact. energy: -0.714 local terms energy: -255.799956 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -75.100 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -795.952185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.952185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.472803 (E_RNA) where: Base-Base interactions energy: -562.149 where: short stacking energy: -233.843 Base-Backbone interact. energy: -0.452 local terms energy: -234.871686 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -67.583 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: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -816.576760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.576760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.850100 (E_RNA) where: Base-Base interactions energy: -579.224 where: short stacking energy: -263.015 Base-Backbone interact. energy: -0.648 local terms energy: -236.977661 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -73.757 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -790.609523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.609523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.430423 (E_RNA) where: Base-Base interactions energy: -565.825 where: short stacking energy: -246.995 Base-Backbone interact. energy: -0.777 local terms energy: -226.828133 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -68.156 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -717.743514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.743514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.487135 (E_RNA) where: Base-Base interactions energy: -519.467 where: short stacking energy: -232.419 Base-Backbone interact. energy: -0.720 local terms energy: -201.300078 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -59.384 Dist. restrs. and SS energy: 3.744 (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: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -926.368508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.368508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.566349 (E_RNA) where: Base-Base interactions energy: -653.250 where: short stacking energy: -292.170 Base-Backbone interact. energy: 1.537 local terms energy: -277.853192 where: bonds (distance) C4'-P energy: -56.340 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -77.013 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: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -924.463936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.463936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.844649 (E_RNA) where: Base-Base interactions energy: -656.677 where: short stacking energy: -301.881 Base-Backbone interact. energy: -1.764 local terms energy: -266.403704 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -78.762 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -906.357423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.357423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.567566 (E_RNA) where: Base-Base interactions energy: -636.184 where: short stacking energy: -288.208 Base-Backbone interact. energy: -1.689 local terms energy: -268.694784 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -79.074 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: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -880.986364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.986364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.328490 (E_RNA) where: Base-Base interactions energy: -636.518 where: short stacking energy: -264.482 Base-Backbone interact. energy: -1.024 local terms energy: -245.786456 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -74.256 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -852.001616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.001616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.626862 (E_RNA) where: Base-Base interactions energy: -604.848 where: short stacking energy: -286.174 Base-Backbone interact. energy: -0.302 local terms energy: -247.477242 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -74.188 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -793.516790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.516790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.144803 (E_RNA) where: Base-Base interactions energy: -569.989 where: short stacking energy: -236.722 Base-Backbone interact. energy: 0.787 local terms energy: -225.942593 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -62.715 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: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -773.813732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.813732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.452876 (E_RNA) where: Base-Base interactions energy: -567.807 where: short stacking energy: -251.379 Base-Backbone interact. energy: -0.409 local terms energy: -208.236987 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -691.966106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.966106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.590240 (E_RNA) where: Base-Base interactions energy: -492.652 where: short stacking energy: -225.146 Base-Backbone interact. energy: -1.527 local terms energy: -202.411700 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -53.575 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -926.268960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.268960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.540020 (E_RNA) where: Base-Base interactions energy: -656.743 where: short stacking energy: -283.221 Base-Backbone interact. energy: -0.918 local terms energy: -272.878293 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -71.520 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -912.521112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.521112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.788021 (E_RNA) where: Base-Base interactions energy: -636.136 where: short stacking energy: -286.191 Base-Backbone interact. energy: -1.454 local terms energy: -275.198234 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -76.016 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -880.976213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.976213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.378316 (E_RNA) where: Base-Base interactions energy: -608.582 where: short stacking energy: -273.139 Base-Backbone interact. energy: -1.601 local terms energy: -271.195252 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -76.507 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -877.021224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.021224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.401655 (E_RNA) where: Base-Base interactions energy: -625.254 where: short stacking energy: -272.322 Base-Backbone interact. energy: -0.566 local terms energy: -253.581360 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -73.818 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -846.552939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.552939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.488079 (E_RNA) where: Base-Base interactions energy: -601.461 where: short stacking energy: -277.099 Base-Backbone interact. energy: 0.884 local terms energy: -246.911158 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -74.223 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -810.929349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.929349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.571334 (E_RNA) where: Base-Base interactions energy: -581.218 where: short stacking energy: -261.703 Base-Backbone interact. energy: -0.077 local terms energy: -231.276207 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -62.255 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -778.024962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.024962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.694588 (E_RNA) where: Base-Base interactions energy: -564.090 where: short stacking energy: -239.922 Base-Backbone interact. energy: 0.545 local terms energy: -217.149768 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -61.233 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -691.458123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.458123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.331907 (E_RNA) where: Base-Base interactions energy: -504.680 where: short stacking energy: -217.941 Base-Backbone interact. energy: 0.703 local terms energy: -189.354910 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -57.999 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: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -943.490298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.490298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.561311 (E_RNA) where: Base-Base interactions energy: -675.135 where: short stacking energy: -281.177 Base-Backbone interact. energy: 2.096 local terms energy: -272.523166 where: bonds (distance) C4'-P energy: -53.472 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -73.296 Dist. restrs. and SS energy: 2.071 (S_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: 356 Temperature: 0.964286 Total energy: -884.212021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.212021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.793049 (E_RNA) where: Base-Base interactions energy: -617.757 where: short stacking energy: -269.766 Base-Backbone interact. energy: -0.586 local terms energy: -266.450476 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -73.011 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: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -914.902978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.902978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.882851 (E_RNA) where: Base-Base interactions energy: -648.907 where: short stacking energy: -275.396 Base-Backbone interact. energy: -2.299 local terms energy: -266.676050 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -75.522 Dist. restrs. and SS energy: 2.980 (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: 3 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -874.394272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.394272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.901803 (E_RNA) where: Base-Base interactions energy: -615.639 where: short stacking energy: -271.974 Base-Backbone interact. energy: -2.315 local terms energy: -256.947725 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -74.031 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: 4 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -823.768698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.768698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.122165 (E_RNA) where: Base-Base interactions energy: -599.205 where: short stacking energy: -267.617 Base-Backbone interact. energy: -1.376 local terms energy: -223.540613 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -69.148 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: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -783.163639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.163639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.723265 (E_RNA) where: Base-Base interactions energy: -571.710 where: short stacking energy: -242.828 Base-Backbone interact. energy: -0.856 local terms energy: -212.157389 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -61.596 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: 356 Temperature: 1.285714 Total energy: -779.704346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.704346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.971463 (E_RNA) where: Base-Base interactions energy: -562.510 where: short stacking energy: -232.308 Base-Backbone interact. energy: -0.619 local terms energy: -217.842456 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -61.439 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -687.508339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.508339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.920305 (E_RNA) where: Base-Base interactions energy: -508.226 where: short stacking energy: -216.788 Base-Backbone interact. energy: -1.248 local terms energy: -181.446670 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -927.013247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.013247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.285168 (E_RNA) where: Base-Base interactions energy: -658.798 where: short stacking energy: -281.532 Base-Backbone interact. energy: -0.583 local terms energy: -270.904237 where: bonds (distance) C4'-P energy: -52.553 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -73.507 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: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -920.191424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.191424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.089132 (E_RNA) where: Base-Base interactions energy: -654.834 where: short stacking energy: -270.182 Base-Backbone interact. energy: -1.782 local terms energy: -266.472510 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -80.148 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -916.648502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.648502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.735757 (E_RNA) where: Base-Base interactions energy: -646.931 where: short stacking energy: -283.386 Base-Backbone interact. energy: -1.908 local terms energy: -267.896194 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -81.089 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -883.155256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.155256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.193563 (E_RNA) where: Base-Base interactions energy: -636.688 where: short stacking energy: -280.556 Base-Backbone interact. energy: -0.395 local terms energy: -247.110374 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -75.142 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: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -832.733952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.733952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.956293 (E_RNA) where: Base-Base interactions energy: -594.144 where: short stacking energy: -261.304 Base-Backbone interact. energy: -0.397 local terms energy: -238.414915 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -69.934 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: 6 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -794.227901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.227901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.794154 (E_RNA) where: Base-Base interactions energy: -551.955 where: short stacking energy: -242.285 Base-Backbone interact. energy: -0.494 local terms energy: -243.344990 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -798.849543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.849543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.813232 (E_RNA) where: Base-Base interactions energy: -578.554 where: short stacking energy: -256.797 Base-Backbone interact. energy: -0.319 local terms energy: -221.940122 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -66.558 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: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -713.424855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.424855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.880712 (E_RNA) where: Base-Base interactions energy: -512.237 where: short stacking energy: -236.496 Base-Backbone interact. energy: 0.566 local terms energy: -204.209998 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -59.859 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: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -921.283805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.283805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.277772 (E_RNA) where: Base-Base interactions energy: -648.703 where: short stacking energy: -269.176 Base-Backbone interact. energy: -1.153 local terms energy: -275.422096 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -73.674 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -912.305466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.305466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.001615 (E_RNA) where: Base-Base interactions energy: -650.476 where: short stacking energy: -288.982 Base-Backbone interact. energy: 0.066 local terms energy: -263.591229 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -74.229 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: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -901.725227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.725227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.117746 (E_RNA) where: Base-Base interactions energy: -638.936 where: short stacking energy: -278.786 Base-Backbone interact. energy: -1.598 local terms energy: -261.583733 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -77.744 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -867.352251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.352251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.863396 (E_RNA) where: Base-Base interactions energy: -631.048 where: short stacking energy: -270.032 Base-Backbone interact. energy: 0.369 local terms energy: -238.184312 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -74.999 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: 6 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -810.899515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.899515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.274878 (E_RNA) where: Base-Base interactions energy: -568.731 where: short stacking energy: -253.485 Base-Backbone interact. energy: -0.308 local terms energy: -242.236074 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -64.909 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -825.396097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.396097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.699830 (E_RNA) where: Base-Base interactions energy: -588.437 where: short stacking energy: -263.071 Base-Backbone interact. energy: -0.295 local terms energy: -236.968006 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -77.385 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: 1 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -774.357543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.357543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.455334 (E_RNA) where: Base-Base interactions energy: -540.350 where: short stacking energy: -243.780 Base-Backbone interact. energy: -1.708 local terms energy: -234.397630 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -684.133298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.133298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.996400 (E_RNA) where: Base-Base interactions energy: -506.446 where: short stacking energy: -221.681 Base-Backbone interact. energy: 0.789 local terms energy: -180.339100 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -52.746 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: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -929.806814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.806814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.199331 (E_RNA) where: Base-Base interactions energy: -657.504 where: short stacking energy: -287.458 Base-Backbone interact. energy: -0.645 local terms energy: -274.050653 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -56.255 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -68.720 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -900.090462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.090462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.267116 (E_RNA) where: Base-Base interactions energy: -645.956 where: short stacking energy: -278.194 Base-Backbone interact. energy: 0.333 local terms energy: -256.643585 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -74.916 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -884.707413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.707413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.314601 (E_RNA) where: Base-Base interactions energy: -622.856 where: short stacking energy: -277.707 Base-Backbone interact. energy: -2.415 local terms energy: -260.043308 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -77.454 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -850.577928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.577928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.026272 (E_RNA) where: Base-Base interactions energy: -627.045 where: short stacking energy: -264.891 Base-Backbone interact. energy: -0.864 local terms energy: -224.117276 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -73.196 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: 6 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -844.173730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.173730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.012112 (E_RNA) where: Base-Base interactions energy: -584.577 where: short stacking energy: -275.143 Base-Backbone interact. energy: -0.256 local terms energy: -261.179090 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -72.810 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: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -824.653711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.653711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.998564 (E_RNA) where: Base-Base interactions energy: -586.233 where: short stacking energy: -258.045 Base-Backbone interact. energy: -0.348 local terms energy: -238.417103 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -70.292 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: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -749.952746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.952746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.881821 (E_RNA) where: Base-Base interactions energy: -533.134 where: short stacking energy: -242.116 Base-Backbone interact. energy: -0.217 local terms energy: -217.531226 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -61.721 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: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -680.341890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.341890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.443192 (E_RNA) where: Base-Base interactions energy: -494.481 where: short stacking energy: -212.605 Base-Backbone interact. energy: 4.814 local terms energy: -192.776153 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -56.623 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: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -921.582838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.582838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.317030 (E_RNA) where: Base-Base interactions energy: -656.730 where: short stacking energy: -289.051 Base-Backbone interact. energy: 0.444 local terms energy: -268.030431 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -76.274 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -905.695891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.695891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.728338 (E_RNA) where: Base-Base interactions energy: -646.618 where: short stacking energy: -277.458 Base-Backbone interact. energy: -2.460 local terms energy: -259.650168 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -73.917 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -893.502685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.502685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.968526 (E_RNA) where: Base-Base interactions energy: -637.060 where: short stacking energy: -293.986 Base-Backbone interact. energy: -2.367 local terms energy: -254.541286 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -57.944 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -80.226 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -863.207173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.207173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.826810 (E_RNA) where: Base-Base interactions energy: -613.540 where: short stacking energy: -274.051 Base-Backbone interact. energy: -1.469 local terms energy: -249.817814 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -75.102 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -841.568023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.568023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.504651 (E_RNA) where: Base-Base interactions energy: -592.133 where: short stacking energy: -264.905 Base-Backbone interact. energy: -0.344 local terms energy: -250.028131 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -69.580 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -782.708627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.708627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.739161 (E_RNA) where: Base-Base interactions energy: -559.102 where: short stacking energy: -255.380 Base-Backbone interact. energy: -0.899 local terms energy: -223.737834 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -74.089 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: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -731.414095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.414095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.546575 (E_RNA) where: Base-Base interactions energy: -530.428 where: short stacking energy: -232.294 Base-Backbone interact. energy: 0.025 local terms energy: -203.143425 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -59.461 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -736.057173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.057173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.631552 (E_RNA) where: Base-Base interactions energy: -530.915 where: short stacking energy: -223.619 Base-Backbone interact. energy: -0.778 local terms energy: -205.937834 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -944.765115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.765115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.366729 (E_RNA) where: Base-Base interactions energy: -667.725 where: short stacking energy: -296.131 Base-Backbone interact. energy: 0.444 local terms energy: -281.085512 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -57.703 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -914.132620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.132620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.135203 (E_RNA) where: Base-Base interactions energy: -660.882 where: short stacking energy: -281.214 Base-Backbone interact. energy: -1.785 local terms energy: -252.468097 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -78.251 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: 7 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -891.715495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.715495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.274651 (E_RNA) where: Base-Base interactions energy: -635.904 where: short stacking energy: -289.436 Base-Backbone interact. energy: -2.583 local terms energy: -253.787319 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -77.342 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -850.205232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.205232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.023875 (E_RNA) where: Base-Base interactions energy: -595.319 where: short stacking energy: -273.281 Base-Backbone interact. energy: -1.242 local terms energy: -254.463376 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -77.246 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -840.729516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.729516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.539410 (E_RNA) where: Base-Base interactions energy: -591.495 where: short stacking energy: -257.980 Base-Backbone interact. energy: -0.333 local terms energy: -250.711255 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -74.249 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: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -797.918399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.918399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.358672 (E_RNA) where: Base-Base interactions energy: -558.157 where: short stacking energy: -245.884 Base-Backbone interact. energy: -1.712 local terms energy: -238.489037 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -71.029 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -742.144486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.144486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.272479 (E_RNA) where: Base-Base interactions energy: -542.669 where: short stacking energy: -232.374 Base-Backbone interact. energy: -0.392 local terms energy: -201.211971 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -58.920 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -753.276464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.276464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.022451 (E_RNA) where: Base-Base interactions energy: -543.116 where: short stacking energy: -240.877 Base-Backbone interact. energy: -1.591 local terms energy: -212.315375 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -58.994 Dist. restrs. and SS energy: 3.746 (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: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -941.037111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.037111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.588109 (E_RNA) where: Base-Base interactions energy: -666.699 where: short stacking energy: -305.946 Base-Backbone interact. energy: -1.515 local terms energy: -275.374209 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -79.486 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: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -902.589017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.589017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.931665 (E_RNA) where: Base-Base interactions energy: -648.838 where: short stacking energy: -275.111 Base-Backbone interact. energy: -0.422 local terms energy: -254.671898 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -67.834 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: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -886.155529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.155529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.768797 (E_RNA) where: Base-Base interactions energy: -617.106 where: short stacking energy: -259.902 Base-Backbone interact. energy: -2.823 local terms energy: -266.839131 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -71.732 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -842.351437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.351437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.984389 (E_RNA) where: Base-Base interactions energy: -599.970 where: short stacking energy: -269.044 Base-Backbone interact. energy: -0.286 local terms energy: -242.727968 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -75.666 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -836.452903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.452903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.255957 (E_RNA) where: Base-Base interactions energy: -597.276 where: short stacking energy: -264.099 Base-Backbone interact. energy: -0.684 local terms energy: -241.296205 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -75.565 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -796.219751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.219751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.533976 (E_RNA) where: Base-Base interactions energy: -570.012 where: short stacking energy: -248.779 Base-Backbone interact. energy: -2.169 local terms energy: -225.352221 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -64.726 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -738.987986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.987986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.939103 (E_RNA) where: Base-Base interactions energy: -535.820 where: short stacking energy: -222.676 Base-Backbone interact. energy: -0.765 local terms energy: -203.353646 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -58.344 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: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -721.326623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.326623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.754137 (E_RNA) where: Base-Base interactions energy: -521.992 where: short stacking energy: -219.383 Base-Backbone interact. energy: 4.317 local terms energy: -206.079590 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -56.318 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: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -952.210270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.210270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.730240 (E_RNA) where: Base-Base interactions energy: -676.522 where: short stacking energy: -294.139 Base-Backbone interact. energy: 0.755 local terms energy: -277.963182 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -77.755 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -901.358210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.358210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.836331 (E_RNA) where: Base-Base interactions energy: -630.328 where: short stacking energy: -289.988 Base-Backbone interact. energy: -1.217 local terms energy: -270.290673 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -78.129 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -893.388379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.388379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.599103 (E_RNA) where: Base-Base interactions energy: -649.396 where: short stacking energy: -269.090 Base-Backbone interact. energy: 0.311 local terms energy: -246.514485 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -71.821 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -866.041811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.041811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.360731 (E_RNA) where: Base-Base interactions energy: -624.476 where: short stacking energy: -271.823 Base-Backbone interact. energy: -0.450 local terms energy: -244.434775 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -75.338 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -822.599357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.599357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.511067 (E_RNA) where: Base-Base interactions energy: -600.639 where: short stacking energy: -263.922 Base-Backbone interact. energy: 0.435 local terms energy: -223.306847 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -65.401 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: 5 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -753.937887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.937887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.808169 (E_RNA) where: Base-Base interactions energy: -547.394 where: short stacking energy: -230.551 Base-Backbone interact. energy: -0.782 local terms energy: -207.632005 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -62.650 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: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -776.632399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.632399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.242662 (E_RNA) where: Base-Base interactions energy: -530.965 where: short stacking energy: -242.316 Base-Backbone interact. energy: -0.556 local terms energy: -245.722419 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -66.030 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -768.596209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.596209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.469590 (E_RNA) where: Base-Base interactions energy: -531.175 where: short stacking energy: -237.727 Base-Backbone interact. energy: 0.914 local terms energy: -241.208646 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -63.965 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -942.305559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.305559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.628726 (E_RNA) where: Base-Base interactions energy: -659.720 where: short stacking energy: -290.429 Base-Backbone interact. energy: -2.192 local terms energy: -282.716459 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -52.341 flat angles C4'-P-C4' energy: -62.120 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -81.006 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: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -902.178743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.178743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.424702 (E_RNA) where: Base-Base interactions energy: -648.222 where: short stacking energy: -290.495 Base-Backbone interact. energy: 0.249 local terms energy: -254.450964 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -79.625 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -886.555872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.555872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.856191 (E_RNA) where: Base-Base interactions energy: -635.674 where: short stacking energy: -282.510 Base-Backbone interact. energy: -0.016 local terms energy: -254.165920 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -77.669 Dist. restrs. and SS energy: 3.300 (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: 2 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -865.221199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.221199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.294784 (E_RNA) where: Base-Base interactions energy: -634.042 where: short stacking energy: -260.814 Base-Backbone interact. energy: -1.054 local terms energy: -233.198370 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -69.703 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -818.983954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.983954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.489903 (E_RNA) where: Base-Base interactions energy: -576.699 where: short stacking energy: -249.334 Base-Backbone interact. energy: -0.281 local terms energy: -243.509964 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -67.576 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -777.334892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.334892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.537734 (E_RNA) where: Base-Base interactions energy: -544.529 where: short stacking energy: -253.048 Base-Backbone interact. energy: -0.793 local terms energy: -235.215607 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -56.785 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -67.757 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -762.821786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.821786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.653372 (E_RNA) where: Base-Base interactions energy: -545.871 where: short stacking energy: -245.680 Base-Backbone interact. energy: 0.169 local terms energy: -219.950600 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -64.779 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: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -724.798042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.798042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.619742 (E_RNA) where: Base-Base interactions energy: -511.708 where: short stacking energy: -211.331 Base-Backbone interact. energy: 4.668 local terms energy: -218.579923 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -56.130 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -947.940966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.940966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.496487 (E_RNA) where: Base-Base interactions energy: -676.078 where: short stacking energy: -286.900 Base-Backbone interact. energy: -3.457 local terms energy: -270.961814 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -77.920 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -911.486135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.486135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.533846 (E_RNA) where: Base-Base interactions energy: -652.106 where: short stacking energy: -285.946 Base-Backbone interact. energy: -0.130 local terms energy: -261.297728 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -78.283 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: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -900.902099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.902099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.387610 (E_RNA) where: Base-Base interactions energy: -621.267 where: short stacking energy: -259.921 Base-Backbone interact. energy: -1.538 local terms energy: -278.583335 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -76.521 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: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -849.845692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.845692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.443741 (E_RNA) where: Base-Base interactions energy: -607.489 where: short stacking energy: -252.373 Base-Backbone interact. energy: -0.173 local terms energy: -243.781447 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -72.654 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: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -861.931226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.931226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.232340 (E_RNA) where: Base-Base interactions energy: -612.765 where: short stacking energy: -269.862 Base-Backbone interact. energy: -0.491 local terms energy: -248.977130 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -73.893 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: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -821.316652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.316652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.588122 (E_RNA) where: Base-Base interactions energy: -576.159 where: short stacking energy: -266.268 Base-Backbone interact. energy: -0.230 local terms energy: -247.198867 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -76.933 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -739.798797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.798797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.765504 (E_RNA) where: Base-Base interactions energy: -534.837 where: short stacking energy: -218.553 Base-Backbone interact. energy: -0.843 local terms energy: -206.085261 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -745.785239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.785239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.137767 (E_RNA) where: Base-Base interactions energy: -518.419 where: short stacking energy: -223.220 Base-Backbone interact. energy: -0.389 local terms energy: -227.329299 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -60.906 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: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -935.249790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.249790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.619973 (E_RNA) where: Base-Base interactions energy: -657.153 where: short stacking energy: -294.482 Base-Backbone interact. energy: -1.065 local terms energy: -279.401498 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -80.052 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: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -910.886129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.886129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.078904 (E_RNA) where: Base-Base interactions energy: -640.873 where: short stacking energy: -285.921 Base-Backbone interact. energy: -1.096 local terms energy: -270.109316 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -75.584 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -872.350164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.350164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.741445 (E_RNA) where: Base-Base interactions energy: -632.047 where: short stacking energy: -271.758 Base-Backbone interact. energy: 0.633 local terms energy: -241.327452 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -72.621 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -861.640300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.640300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.513364 (E_RNA) where: Base-Base interactions energy: -619.676 where: short stacking energy: -266.349 Base-Backbone interact. energy: -0.411 local terms energy: -243.426935 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -69.859 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: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -836.850493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.850493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.633504 (E_RNA) where: Base-Base interactions energy: -589.045 where: short stacking energy: -264.008 Base-Backbone interact. energy: -0.818 local terms energy: -247.770210 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -78.600 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -800.939460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.939460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.624945 (E_RNA) where: Base-Base interactions energy: -574.726 where: short stacking energy: -248.947 Base-Backbone interact. energy: -0.074 local terms energy: -227.825268 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -70.184 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: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -759.302336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.302336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.351118 (E_RNA) where: Base-Base interactions energy: -552.272 where: short stacking energy: -230.271 Base-Backbone interact. energy: -0.857 local terms energy: -207.222306 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -61.663 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -719.746963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.746963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.143451 (E_RNA) where: Base-Base interactions energy: -514.476 where: short stacking energy: -224.076 Base-Backbone interact. energy: -1.287 local terms energy: -205.380423 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -59.553 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -947.169108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.169108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.248650 (E_RNA) where: Base-Base interactions energy: -659.413 where: short stacking energy: -297.434 Base-Backbone interact. energy: -1.296 local terms energy: -289.539457 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -47.496 tors. eta vs tors. theta energy: -86.815 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -913.353085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.353085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.188895 (E_RNA) where: Base-Base interactions energy: -653.061 where: short stacking energy: -285.781 Base-Backbone interact. energy: -1.327 local terms energy: -260.800476 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -74.605 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -884.346900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.346900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.949209 (E_RNA) where: Base-Base interactions energy: -637.351 where: short stacking energy: -278.736 Base-Backbone interact. energy: -3.392 local terms energy: -244.205758 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -72.779 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -871.294021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.294021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.574699 (E_RNA) where: Base-Base interactions energy: -618.087 where: short stacking energy: -250.731 Base-Backbone interact. energy: -2.325 local terms energy: -253.163205 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -72.925 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: 4 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -832.433843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.433843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.333902 (E_RNA) where: Base-Base interactions energy: -595.816 where: short stacking energy: -265.983 Base-Backbone interact. energy: -0.245 local terms energy: -237.273147 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -74.724 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -802.208884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.208884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.356668 (E_RNA) where: Base-Base interactions energy: -563.126 where: short stacking energy: -243.809 Base-Backbone interact. energy: -0.551 local terms energy: -239.678870 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -68.882 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: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -786.723228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.723228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.338859 (E_RNA) where: Base-Base interactions energy: -560.802 where: short stacking energy: -242.475 Base-Backbone interact. energy: -1.728 local terms energy: -225.808120 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -67.298 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -735.553898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.553898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.753560 (E_RNA) where: Base-Base interactions energy: -529.064 where: short stacking energy: -221.188 Base-Backbone interact. energy: -1.205 local terms energy: -205.484559 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -56.071 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: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -931.283007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.283007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.942363 (E_RNA) where: Base-Base interactions energy: -659.595 where: short stacking energy: -293.592 Base-Backbone interact. energy: -0.084 local terms energy: -274.263612 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -81.210 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -907.356216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.356216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.776890 (E_RNA) where: Base-Base interactions energy: -648.901 where: short stacking energy: -287.191 Base-Backbone interact. energy: -2.442 local terms energy: -257.433176 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -74.975 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: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -898.846679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.846679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.750629 (E_RNA) where: Base-Base interactions energy: -645.213 where: short stacking energy: -291.992 Base-Backbone interact. energy: -0.531 local terms energy: -254.007070 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -76.119 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -858.866506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.866506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.252549 (E_RNA) where: Base-Base interactions energy: -635.879 where: short stacking energy: -273.083 Base-Backbone interact. energy: -3.889 local terms energy: -221.484025 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -71.874 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: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -842.515848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.515848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.764254 (E_RNA) where: Base-Base interactions energy: -617.208 where: short stacking energy: -276.612 Base-Backbone interact. energy: 0.099 local terms energy: -225.654965 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -69.742 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: 1 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -803.829205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.829205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.832130 (E_RNA) where: Base-Base interactions energy: -566.356 where: short stacking energy: -251.086 Base-Backbone interact. energy: -0.588 local terms energy: -238.887921 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -74.747 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -708.397692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.397692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.912883 (E_RNA) where: Base-Base interactions energy: -507.292 where: short stacking energy: -210.349 Base-Backbone interact. energy: 1.549 local terms energy: -203.169928 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -761.042274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.042274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.098600 (E_RNA) where: Base-Base interactions energy: -566.255 where: short stacking energy: -235.064 Base-Backbone interact. energy: 1.896 local terms energy: -197.738961 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -63.645 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: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -923.398278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.398278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.168185 (E_RNA) where: Base-Base interactions energy: -636.548 where: short stacking energy: -293.777 Base-Backbone interact. energy: -1.140 local terms energy: -288.480121 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -83.361 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -897.531740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.531740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.561716 (E_RNA) where: Base-Base interactions energy: -626.344 where: short stacking energy: -264.444 Base-Backbone interact. energy: -1.339 local terms energy: -269.878050 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -75.968 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -899.193623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.193623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.673576 (E_RNA) where: Base-Base interactions energy: -642.730 where: short stacking energy: -288.850 Base-Backbone interact. energy: -2.713 local terms energy: -256.230540 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -73.620 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -864.818533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.818533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.126064 (E_RNA) where: Base-Base interactions energy: -618.018 where: short stacking energy: -271.142 Base-Backbone interact. energy: 0.457 local terms energy: -247.564351 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -71.747 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -820.043109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.043109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.214748 (E_RNA) where: Base-Base interactions energy: -598.419 where: short stacking energy: -259.244 Base-Backbone interact. energy: -1.841 local terms energy: -222.955005 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -800.526444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.526444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.158369 (E_RNA) where: Base-Base interactions energy: -560.992 where: short stacking energy: -256.421 Base-Backbone interact. energy: 0.329 local terms energy: -240.495398 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -70.275 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -750.551497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.551497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.268650 (E_RNA) where: Base-Base interactions energy: -552.246 where: short stacking energy: -245.817 Base-Backbone interact. energy: -0.732 local terms energy: -198.290208 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -59.486 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: 369 Temperature: 1.350000 Total energy: -742.704056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.704056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.084555 (E_RNA) where: Base-Base interactions energy: -522.504 where: short stacking energy: -236.950 Base-Backbone interact. energy: 1.161 local terms energy: -223.741658 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -65.883 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -936.377403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.377403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.541520 (E_RNA) where: Base-Base interactions energy: -651.606 where: short stacking energy: -288.530 Base-Backbone interact. energy: -0.406 local terms energy: -284.529461 where: bonds (distance) C4'-P energy: -53.812 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -78.828 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -919.239620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.239620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.816359 (E_RNA) where: Base-Base interactions energy: -649.429 where: short stacking energy: -299.274 Base-Backbone interact. energy: -0.228 local terms energy: -273.159677 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -82.141 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -903.139084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.139084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.360926 (E_RNA) where: Base-Base interactions energy: -654.725 where: short stacking energy: -296.549 Base-Backbone interact. energy: -1.673 local terms energy: -249.963265 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -76.983 Dist. restrs. and SS energy: 3.222 (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: 4 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -874.649757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.649757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.023162 (E_RNA) where: Base-Base interactions energy: -614.247 where: short stacking energy: -275.246 Base-Backbone interact. energy: -2.771 local terms energy: -258.004604 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -67.725 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: 2 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -815.170845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.170845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.843191 (E_RNA) where: Base-Base interactions energy: -598.698 where: short stacking energy: -251.784 Base-Backbone interact. energy: -1.114 local terms energy: -218.031457 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -66.906 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -811.613272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.613272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.186232 (E_RNA) where: Base-Base interactions energy: -569.922 where: short stacking energy: -259.825 Base-Backbone interact. energy: -1.105 local terms energy: -241.158819 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -67.276 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: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -766.467846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.467846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.012727 (E_RNA) where: Base-Base interactions energy: -547.034 where: short stacking energy: -237.233 Base-Backbone interact. energy: -2.970 local terms energy: -219.008740 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -69.264 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -741.096835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.096835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.837281 (E_RNA) where: Base-Base interactions energy: -532.781 where: short stacking energy: -240.108 Base-Backbone interact. energy: -1.276 local terms energy: -207.779349 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -61.767 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: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -933.147064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.147064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.336906 (E_RNA) where: Base-Base interactions energy: -654.576 where: short stacking energy: -293.886 Base-Backbone interact. energy: -1.242 local terms energy: -277.519081 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -49.508 tors. eta vs tors. theta energy: -79.142 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -903.543389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.543389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.304484 (E_RNA) where: Base-Base interactions energy: -640.870 where: short stacking energy: -282.204 Base-Backbone interact. energy: -0.927 local terms energy: -264.507215 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -72.867 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -895.282737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.282737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.307160 (E_RNA) where: Base-Base interactions energy: -627.063 where: short stacking energy: -276.450 Base-Backbone interact. energy: -1.343 local terms energy: -269.900415 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -59.033 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -78.340 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: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -879.349440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.349440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.963197 (E_RNA) where: Base-Base interactions energy: -611.771 where: short stacking energy: -265.609 Base-Backbone interact. energy: -1.032 local terms energy: -267.160414 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -70.201 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: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -833.229866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.229866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.157395 (E_RNA) where: Base-Base interactions energy: -594.769 where: short stacking energy: -257.721 Base-Backbone interact. energy: -1.884 local terms energy: -238.504250 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -70.277 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -799.914464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.914464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.319407 (E_RNA) where: Base-Base interactions energy: -570.968 where: short stacking energy: -257.762 Base-Backbone interact. energy: -0.855 local terms energy: -228.496581 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -66.040 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: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -746.266782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.266782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.027540 (E_RNA) where: Base-Base interactions energy: -544.481 where: short stacking energy: -235.304 Base-Backbone interact. energy: -0.830 local terms energy: -204.715918 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -69.140 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -722.035168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.035168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.192282 (E_RNA) where: Base-Base interactions energy: -535.831 where: short stacking energy: -239.604 Base-Backbone interact. energy: 1.981 local terms energy: -189.342632 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -944.345132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.345132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.623712 (E_RNA) where: Base-Base interactions energy: -651.931 where: short stacking energy: -291.692 Base-Backbone interact. energy: -1.068 local terms energy: -291.624957 where: bonds (distance) C4'-P energy: -55.794 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -56.628 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -80.853 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -915.871133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.871133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.975734 (E_RNA) where: Base-Base interactions energy: -669.409 where: short stacking energy: -280.760 Base-Backbone interact. energy: -1.737 local terms energy: -246.830007 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -74.046 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: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -883.834850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.834850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.123337 (E_RNA) where: Base-Base interactions energy: -633.357 where: short stacking energy: -272.858 Base-Backbone interact. energy: -0.353 local terms energy: -253.413863 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -75.570 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -860.873809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.873809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.501682 (E_RNA) where: Base-Base interactions energy: -609.942 where: short stacking energy: -264.852 Base-Backbone interact. energy: -1.632 local terms energy: -249.927880 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -45.350 tors. eta vs tors. theta energy: -70.649 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: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -841.734060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.734060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.229083 (E_RNA) where: Base-Base interactions energy: -592.494 where: short stacking energy: -258.805 Base-Backbone interact. energy: 1.525 local terms energy: -251.260803 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -73.127 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: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -802.104743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.104743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.967910 (E_RNA) where: Base-Base interactions energy: -581.491 where: short stacking energy: -265.811 Base-Backbone interact. energy: 0.407 local terms energy: -222.883777 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -63.357 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: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -780.307911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.307911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.766380 (E_RNA) where: Base-Base interactions energy: -550.786 where: short stacking energy: -224.721 Base-Backbone interact. energy: -1.403 local terms energy: -229.578301 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -68.705 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -719.283168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.283168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.902621 (E_RNA) where: Base-Base interactions energy: -520.215 where: short stacking energy: -229.203 Base-Backbone interact. energy: -0.880 local terms energy: -199.808153 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -56.003 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: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -943.747631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.747631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.172073 (E_RNA) where: Base-Base interactions energy: -667.186 where: short stacking energy: -304.719 Base-Backbone interact. energy: -1.111 local terms energy: -275.875805 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -82.553 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: 8 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -919.253082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.253082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.308306 (E_RNA) where: Base-Base interactions energy: -667.226 where: short stacking energy: -290.979 Base-Backbone interact. energy: -0.918 local terms energy: -253.163732 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -70.786 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: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -860.861800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.861800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.164406 (E_RNA) where: Base-Base interactions energy: -622.661 where: short stacking energy: -259.914 Base-Backbone interact. energy: -0.187 local terms energy: -241.315488 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -64.837 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -873.266694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.266694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.515537 (E_RNA) where: Base-Base interactions energy: -606.851 where: short stacking energy: -271.340 Base-Backbone interact. energy: -1.350 local terms energy: -265.314515 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -74.965 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: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -820.836897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.836897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.491625 (E_RNA) where: Base-Base interactions energy: -582.295 where: short stacking energy: -252.803 Base-Backbone interact. energy: -1.309 local terms energy: -237.887660 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -67.611 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: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -803.138296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.138296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.541714 (E_RNA) where: Base-Base interactions energy: -560.615 where: short stacking energy: -248.005 Base-Backbone interact. energy: -0.539 local terms energy: -245.387966 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -60.120 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -769.175394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.175394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.491467 (E_RNA) where: Base-Base interactions energy: -548.459 where: short stacking energy: -243.931 Base-Backbone interact. energy: -0.394 local terms energy: -221.638578 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -62.661 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: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -740.084789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.084789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.009817 (E_RNA) where: Base-Base interactions energy: -527.352 where: short stacking energy: -235.051 Base-Backbone interact. energy: -0.104 local terms energy: -214.553616 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -68.100 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: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -935.406802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.406802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.627395 (E_RNA) where: Base-Base interactions energy: -665.242 where: short stacking energy: -270.924 Base-Backbone interact. energy: -2.551 local terms energy: -268.835320 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -71.711 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -903.569260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.569260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.036911 (E_RNA) where: Base-Base interactions energy: -638.678 where: short stacking energy: -287.585 Base-Backbone interact. energy: -1.079 local terms energy: -264.279489 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -73.334 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: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -896.479562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.479562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.424509 (E_RNA) where: Base-Base interactions energy: -634.207 where: short stacking energy: -282.197 Base-Backbone interact. energy: -1.637 local terms energy: -262.580385 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -79.876 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -858.193259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.193259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.444435 (E_RNA) where: Base-Base interactions energy: -590.000 where: short stacking energy: -257.542 Base-Backbone interact. energy: -0.797 local terms energy: -267.647551 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -75.442 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -784.752492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.752492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.220572 (E_RNA) where: Base-Base interactions energy: -550.234 where: short stacking energy: -255.616 Base-Backbone interact. energy: -1.106 local terms energy: -235.880806 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -61.947 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: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -818.871713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.871713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.253934 (E_RNA) where: Base-Base interactions energy: -588.271 where: short stacking energy: -262.365 Base-Backbone interact. energy: -0.912 local terms energy: -230.070999 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -66.100 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -769.657483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.657483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.027957 (E_RNA) where: Base-Base interactions energy: -549.772 where: short stacking energy: -231.179 Base-Backbone interact. energy: 1.131 local terms energy: -221.386846 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -63.481 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: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -740.013697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.013697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.210263 (E_RNA) where: Base-Base interactions energy: -538.883 where: short stacking energy: -237.056 Base-Backbone interact. energy: -0.143 local terms energy: -203.184315 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -59.390 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -936.017215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.017215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.185541 (E_RNA) where: Base-Base interactions energy: -652.572 where: short stacking energy: -291.166 Base-Backbone interact. energy: -0.763 local terms energy: -284.850737 where: bonds (distance) C4'-P energy: -55.356 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -44.406 tors. eta vs tors. theta energy: -76.961 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: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -904.738821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.738821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.323607 (E_RNA) where: Base-Base interactions energy: -634.867 where: short stacking energy: -280.057 Base-Backbone interact. energy: -0.387 local terms energy: -270.069378 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -77.842 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -876.696122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.696122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.183649 (E_RNA) where: Base-Base interactions energy: -623.898 where: short stacking energy: -279.286 Base-Backbone interact. energy: 0.558 local terms energy: -255.843410 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -77.186 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -857.067843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.067843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.178825 (E_RNA) where: Base-Base interactions energy: -592.797 where: short stacking energy: -261.176 Base-Backbone interact. energy: -2.371 local terms energy: -262.010381 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -73.126 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -794.620967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.620967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.469578 (E_RNA) where: Base-Base interactions energy: -558.577 where: short stacking energy: -242.105 Base-Backbone interact. energy: 1.584 local terms energy: -240.476546 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -63.119 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -800.551255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.551255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.342378 (E_RNA) where: Base-Base interactions energy: -554.902 where: short stacking energy: -249.358 Base-Backbone interact. energy: 0.166 local terms energy: -246.606533 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -71.725 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: 6 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -774.456490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.456490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.096298 (E_RNA) where: Base-Base interactions energy: -537.291 where: short stacking energy: -237.532 Base-Backbone interact. energy: -0.539 local terms energy: -237.266413 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -66.861 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -715.737477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.737477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.406593 (E_RNA) where: Base-Base interactions energy: -526.557 where: short stacking energy: -223.425 Base-Backbone interact. energy: -1.140 local terms energy: -191.710401 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -925.195278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.195278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.301463 (E_RNA) where: Base-Base interactions energy: -649.054 where: short stacking energy: -286.830 Base-Backbone interact. energy: -0.991 local terms energy: -275.257224 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -78.424 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: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -914.664879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.664879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.261791 (E_RNA) where: Base-Base interactions energy: -657.776 where: short stacking energy: -285.866 Base-Backbone interact. energy: -0.007 local terms energy: -260.478228 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -77.335 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -877.968950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.968950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.544546 (E_RNA) where: Base-Base interactions energy: -610.481 where: short stacking energy: -274.186 Base-Backbone interact. energy: -0.780 local terms energy: -267.283654 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -73.696 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -874.166059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.166059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.995729 (E_RNA) where: Base-Base interactions energy: -610.520 where: short stacking energy: -279.730 Base-Backbone interact. energy: 0.341 local terms energy: -266.816704 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -76.752 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -811.994108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.994108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.935303 (E_RNA) where: Base-Base interactions energy: -582.695 where: short stacking energy: -246.409 Base-Backbone interact. energy: -0.970 local terms energy: -229.270139 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -68.200 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: 2 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -814.204866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.204866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.383611 (E_RNA) where: Base-Base interactions energy: -570.355 where: short stacking energy: -242.285 Base-Backbone interact. energy: -0.497 local terms energy: -246.531149 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -67.241 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -783.251778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.251778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.308417 (E_RNA) where: Base-Base interactions energy: -558.334 where: short stacking energy: -242.125 Base-Backbone interact. energy: 0.107 local terms energy: -226.080893 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -58.167 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -758.061564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.061564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.911185 (E_RNA) where: Base-Base interactions energy: -534.043 where: short stacking energy: -229.571 Base-Backbone interact. energy: -0.662 local terms energy: -224.205911 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -65.233 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: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -919.263452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.263452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.496419 (E_RNA) where: Base-Base interactions energy: -657.137 where: short stacking energy: -287.581 Base-Backbone interact. energy: -0.049 local terms energy: -262.310768 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -77.783 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -922.915196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.915196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.847481 (E_RNA) where: Base-Base interactions energy: -666.922 where: short stacking energy: -295.578 Base-Backbone interact. energy: -1.795 local terms energy: -257.131124 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -72.006 Dist. restrs. and SS energy: 2.932 (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: 377 Temperature: 1.028571 Total energy: -894.190275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.190275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.446731 (E_RNA) where: Base-Base interactions energy: -634.847 where: short stacking energy: -294.506 Base-Backbone interact. energy: -1.022 local terms energy: -258.578110 where: bonds (distance) C4'-P energy: -53.912 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -80.055 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -844.409270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.409270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.742734 (E_RNA) where: Base-Base interactions energy: -586.274 where: short stacking energy: -244.316 Base-Backbone interact. energy: -2.537 local terms energy: -258.931569 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -75.376 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -834.922808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.922808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.351285 (E_RNA) where: Base-Base interactions energy: -573.016 where: short stacking energy: -254.010 Base-Backbone interact. energy: -0.941 local terms energy: -261.394205 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -75.710 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -795.154739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.154739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.406588 (E_RNA) where: Base-Base interactions energy: -569.927 where: short stacking energy: -245.240 Base-Backbone interact. energy: -0.321 local terms energy: -227.157795 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -67.193 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: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -773.038067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.038067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.366800 (E_RNA) where: Base-Base interactions energy: -569.682 where: short stacking energy: -246.942 Base-Backbone interact. energy: -1.900 local terms energy: -202.784997 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -733.663388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.663388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.690293 (E_RNA) where: Base-Base interactions energy: -537.580 where: short stacking energy: -235.311 Base-Backbone interact. energy: 1.359 local terms energy: -198.469366 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -60.583 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -920.890252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.890252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.809519 (E_RNA) where: Base-Base interactions energy: -668.572 where: short stacking energy: -294.960 Base-Backbone interact. energy: 0.090 local terms energy: -254.327355 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -70.575 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -912.041923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.041923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.243515 (E_RNA) where: Base-Base interactions energy: -628.757 where: short stacking energy: -272.216 Base-Backbone interact. energy: -2.707 local terms energy: -280.779860 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -45.221 tors. eta vs tors. theta energy: -74.603 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -895.935796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.935796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.144887 (E_RNA) where: Base-Base interactions energy: -631.906 where: short stacking energy: -283.635 Base-Backbone interact. energy: -0.919 local terms energy: -263.319689 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -856.101796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.101796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.849874 (E_RNA) where: Base-Base interactions energy: -609.086 where: short stacking energy: -271.412 Base-Backbone interact. energy: -0.774 local terms energy: -248.990113 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -75.619 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -836.923373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.923373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.999076 (E_RNA) where: Base-Base interactions energy: -586.691 where: short stacking energy: -261.299 Base-Backbone interact. energy: -0.427 local terms energy: -250.880814 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -70.892 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: 2 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -825.466352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.466352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.449227 (E_RNA) where: Base-Base interactions energy: -596.077 where: short stacking energy: -266.055 Base-Backbone interact. energy: -0.595 local terms energy: -230.776262 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -71.911 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -779.188014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.188014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.029443 (E_RNA) where: Base-Base interactions energy: -547.394 where: short stacking energy: -241.081 Base-Backbone interact. energy: -0.834 local terms energy: -231.801471 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -67.886 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -724.590218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.590218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.233443 (E_RNA) where: Base-Base interactions energy: -523.002 where: short stacking energy: -220.495 Base-Backbone interact. energy: -0.198 local terms energy: -204.033789 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -58.957 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: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -917.558815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.558815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.738639 (E_RNA) where: Base-Base interactions energy: -657.561 where: short stacking energy: -288.352 Base-Backbone interact. energy: -2.424 local terms energy: -259.753498 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -68.678 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: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -882.903542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.903542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.043948 (E_RNA) where: Base-Base interactions energy: -631.878 where: short stacking energy: -267.475 Base-Backbone interact. energy: -1.385 local terms energy: -249.780724 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -65.162 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -870.633487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.633487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.308916 (E_RNA) where: Base-Base interactions energy: -599.669 where: short stacking energy: -260.361 Base-Backbone interact. energy: -1.503 local terms energy: -270.136017 where: bonds (distance) C4'-P energy: -58.593 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -73.880 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: 3 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -857.506820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.506820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.279079 (E_RNA) where: Base-Base interactions energy: -600.413 where: short stacking energy: -278.129 Base-Backbone interact. energy: -1.040 local terms energy: -258.826212 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -55.298 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -76.313 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: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -832.589390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.589390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.787272 (E_RNA) where: Base-Base interactions energy: -594.312 where: short stacking energy: -254.895 Base-Backbone interact. energy: -1.416 local terms energy: -237.059341 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -71.324 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -783.419374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.419374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.962916 (E_RNA) where: Base-Base interactions energy: -552.936 where: short stacking energy: -248.565 Base-Backbone interact. energy: 1.962 local terms energy: -232.989000 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -67.798 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: 2 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -771.215072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.215072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.447754 (E_RNA) where: Base-Base interactions energy: -551.681 where: short stacking energy: -233.531 Base-Backbone interact. energy: -0.706 local terms energy: -220.060453 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -717.441444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.441444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.128309 (E_RNA) where: Base-Base interactions energy: -503.500 where: short stacking energy: -229.807 Base-Backbone interact. energy: -0.387 local terms energy: -216.241693 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -59.631 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -912.278302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.278302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.451011 (E_RNA) where: Base-Base interactions energy: -652.323 where: short stacking energy: -276.736 Base-Backbone interact. energy: 0.364 local terms energy: -261.492490 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -67.999 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: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -913.753954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.753954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.973449 (E_RNA) where: Base-Base interactions energy: -645.314 where: short stacking energy: -284.787 Base-Backbone interact. energy: -1.536 local terms energy: -267.123739 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -75.299 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: 1 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -878.286100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.286100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.578850 (E_RNA) where: Base-Base interactions energy: -605.204 where: short stacking energy: -266.534 Base-Backbone interact. energy: -0.588 local terms energy: -272.786576 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -77.598 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -847.157081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.157081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.642471 (E_RNA) where: Base-Base interactions energy: -595.839 where: short stacking energy: -274.908 Base-Backbone interact. energy: -0.354 local terms energy: -255.449386 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -71.563 Dist. restrs. and SS energy: 4.485 (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: 4 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -837.378461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.378461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.010746 (E_RNA) where: Base-Base interactions energy: -583.844 where: short stacking energy: -268.064 Base-Backbone interact. energy: -1.372 local terms energy: -252.794628 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -69.585 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: 6 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -796.073801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.073801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.769548 (E_RNA) where: Base-Base interactions energy: -569.723 where: short stacking energy: -234.646 Base-Backbone interact. energy: -1.048 local terms energy: -225.998617 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -65.375 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -767.848009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.848009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.850913 (E_RNA) where: Base-Base interactions energy: -543.576 where: short stacking energy: -239.993 Base-Backbone interact. energy: 0.132 local terms energy: -225.406935 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -61.801 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: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -741.089154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.089154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.593437 (E_RNA) where: Base-Base interactions energy: -527.775 where: short stacking energy: -243.941 Base-Backbone interact. energy: -1.667 local terms energy: -213.151791 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -61.512 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -943.408539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.408539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.991992 (E_RNA) where: Base-Base interactions energy: -668.927 where: short stacking energy: -282.032 Base-Backbone interact. energy: -2.102 local terms energy: -273.962131 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -78.282 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -919.543476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.543476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.856787 (E_RNA) where: Base-Base interactions energy: -651.927 where: short stacking energy: -291.392 Base-Backbone interact. energy: -0.641 local terms energy: -267.289273 where: bonds (distance) C4'-P energy: -53.791 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -74.827 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -863.159987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.159987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.843279 (E_RNA) where: Base-Base interactions energy: -602.992 where: short stacking energy: -258.688 Base-Backbone interact. energy: -2.458 local terms energy: -258.393693 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -75.351 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: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -834.387617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.387617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.855242 (E_RNA) where: Base-Base interactions energy: -588.398 where: short stacking energy: -270.524 Base-Backbone interact. energy: -0.169 local terms energy: -246.287722 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -71.476 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -814.066799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.066799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.559827 (E_RNA) where: Base-Base interactions energy: -598.120 where: short stacking energy: -270.296 Base-Backbone interact. energy: -1.064 local terms energy: -219.376504 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -75.766 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -811.168005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.168005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.437607 (E_RNA) where: Base-Base interactions energy: -573.317 where: short stacking energy: -256.803 Base-Backbone interact. energy: -1.445 local terms energy: -236.675616 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -67.978 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -779.530524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.530524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.008363 (E_RNA) where: Base-Base interactions energy: -566.794 where: short stacking energy: -234.869 Base-Backbone interact. energy: 0.886 local terms energy: -215.100480 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -66.961 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: 381 Temperature: 1.350000 Total energy: -745.423975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.423975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.748422 (E_RNA) where: Base-Base interactions energy: -536.688 where: short stacking energy: -223.502 Base-Backbone interact. energy: -0.684 local terms energy: -209.376462 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -60.817 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -916.431828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.431828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.887819 (E_RNA) where: Base-Base interactions energy: -651.995 where: short stacking energy: -279.157 Base-Backbone interact. energy: -2.784 local terms energy: -262.108718 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -72.286 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: 7 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -914.081358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.081358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.211088 (E_RNA) where: Base-Base interactions energy: -633.566 where: short stacking energy: -274.201 Base-Backbone interact. energy: -0.616 local terms energy: -280.029300 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -44.804 tors. eta vs tors. theta energy: -75.188 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: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -867.747988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.747988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.042969 (E_RNA) where: Base-Base interactions energy: -609.107 where: short stacking energy: -277.502 Base-Backbone interact. energy: -0.949 local terms energy: -257.986792 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -56.394 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -82.011 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: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -844.434422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.434422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.995052 (E_RNA) where: Base-Base interactions energy: -601.928 where: short stacking energy: -268.379 Base-Backbone interact. energy: 0.853 local terms energy: -243.919947 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -66.470 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -833.374016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.374016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.756667 (E_RNA) where: Base-Base interactions energy: -592.495 where: short stacking energy: -256.429 Base-Backbone interact. energy: -0.032 local terms energy: -241.230396 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -75.496 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -797.807642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.807642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.413323 (E_RNA) where: Base-Base interactions energy: -572.269 where: short stacking energy: -247.046 Base-Backbone interact. energy: 0.652 local terms energy: -229.795355 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -67.655 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -780.189371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.189371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.725966 (E_RNA) where: Base-Base interactions energy: -551.731 where: short stacking energy: -226.718 Base-Backbone interact. energy: -0.827 local terms energy: -229.168149 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -74.689 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -724.969628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.969628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.747474 (E_RNA) where: Base-Base interactions energy: -522.312 where: short stacking energy: -231.259 Base-Backbone interact. energy: -0.511 local terms energy: -203.925045 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -51.632 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -919.551143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.551143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.913245 (E_RNA) where: Base-Base interactions energy: -653.984 where: short stacking energy: -284.753 Base-Backbone interact. energy: -1.248 local terms energy: -264.681115 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -58.497 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -73.941 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -903.388045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.388045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.723426 (E_RNA) where: Base-Base interactions energy: -631.322 where: short stacking energy: -285.166 Base-Backbone interact. energy: -2.561 local terms energy: -269.840175 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -75.874 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -891.524562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.524562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.659576 (E_RNA) where: Base-Base interactions energy: -636.900 where: short stacking energy: -282.922 Base-Backbone interact. energy: -3.270 local terms energy: -251.489891 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -73.036 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -866.723672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.723672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.872798 (E_RNA) where: Base-Base interactions energy: -611.076 where: short stacking energy: -272.490 Base-Backbone interact. energy: -0.421 local terms energy: -255.376008 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -74.463 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -817.631007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.631007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.064841 (E_RNA) where: Base-Base interactions energy: -585.800 where: short stacking energy: -255.551 Base-Backbone interact. energy: -0.200 local terms energy: -232.065283 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -68.806 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -798.247894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.247894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.554112 (E_RNA) where: Base-Base interactions energy: -573.266 where: short stacking energy: -242.157 Base-Backbone interact. energy: -1.528 local terms energy: -226.759672 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -65.596 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -809.519611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.519611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.560741 (E_RNA) where: Base-Base interactions energy: -582.393 where: short stacking energy: -243.087 Base-Backbone interact. energy: 0.345 local terms energy: -228.512396 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -67.143 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: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -760.507355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.507355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.842508 (E_RNA) where: Base-Base interactions energy: -531.961 where: short stacking energy: -227.263 Base-Backbone interact. energy: -2.197 local terms energy: -227.684401 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -64.921 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: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -921.469891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.469891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.769938 (E_RNA) where: Base-Base interactions energy: -638.308 where: short stacking energy: -282.244 Base-Backbone interact. energy: -1.636 local terms energy: -281.825807 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -46.724 tors. eta vs tors. theta energy: -75.048 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -922.582250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.582250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.958899 (E_RNA) where: Base-Base interactions energy: -646.776 where: short stacking energy: -295.326 Base-Backbone interact. energy: -0.591 local terms energy: -275.591834 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -79.710 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: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -884.395185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.395185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.583416 (E_RNA) where: Base-Base interactions energy: -629.826 where: short stacking energy: -288.862 Base-Backbone interact. energy: -0.534 local terms energy: -254.223144 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -78.410 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -869.450176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.450176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.694941 (E_RNA) where: Base-Base interactions energy: -617.882 where: short stacking energy: -283.772 Base-Backbone interact. energy: -1.676 local terms energy: -250.137237 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -83.510 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: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -832.491919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.491919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.238317 (E_RNA) where: Base-Base interactions energy: -584.201 where: short stacking energy: -259.422 Base-Backbone interact. energy: 0.025 local terms energy: -249.061738 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -69.858 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: 3 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -797.738904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.738904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.013713 (E_RNA) where: Base-Base interactions energy: -569.289 where: short stacking energy: -235.918 Base-Backbone interact. energy: -0.336 local terms energy: -230.388365 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -65.383 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -754.219533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.219533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.872724 (E_RNA) where: Base-Base interactions energy: -534.957 where: short stacking energy: -227.041 Base-Backbone interact. energy: -1.672 local terms energy: -219.243873 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -69.523 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: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -736.154190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.154190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.204088 (E_RNA) where: Base-Base interactions energy: -532.421 where: short stacking energy: -226.481 Base-Backbone interact. energy: -0.217 local terms energy: -204.566711 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -60.432 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -926.904476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.904476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.952797 (E_RNA) where: Base-Base interactions energy: -657.395 where: short stacking energy: -280.867 Base-Backbone interact. energy: -1.307 local terms energy: -268.250982 where: bonds (distance) C4'-P energy: -58.902 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -71.774 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: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -909.863325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.863325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.107354 (E_RNA) where: Base-Base interactions energy: -640.741 where: short stacking energy: -284.153 Base-Backbone interact. energy: 1.903 local terms energy: -271.269451 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -85.479 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -884.536252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.536252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.308581 (E_RNA) where: Base-Base interactions energy: -622.311 where: short stacking energy: -279.671 Base-Backbone interact. energy: -0.676 local terms energy: -262.321257 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -77.310 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -865.283829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.283829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.623239 (E_RNA) where: Base-Base interactions energy: -609.589 where: short stacking energy: -268.718 Base-Backbone interact. energy: -0.763 local terms energy: -255.271376 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -74.861 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -821.808743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.808743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.132372 (E_RNA) where: Base-Base interactions energy: -575.630 where: short stacking energy: -256.899 Base-Backbone interact. energy: 0.080 local terms energy: -246.582052 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -799.446949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.446949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.399256 (E_RNA) where: Base-Base interactions energy: -562.903 where: short stacking energy: -247.419 Base-Backbone interact. energy: -0.147 local terms energy: -238.349215 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -66.494 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: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -800.585895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.585895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.574223 (E_RNA) where: Base-Base interactions energy: -573.006 where: short stacking energy: -268.616 Base-Backbone interact. energy: -1.316 local terms energy: -229.251899 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -67.221 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -736.794703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.794703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.714701 (E_RNA) where: Base-Base interactions energy: -514.829 where: short stacking energy: -221.529 Base-Backbone interact. energy: -0.163 local terms energy: -223.722029 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -935.972847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.972847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.271910 (E_RNA) where: Base-Base interactions energy: -664.545 where: short stacking energy: -293.670 Base-Backbone interact. energy: -2.788 local terms energy: -268.939628 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -59.908 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -81.962 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -921.535578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.535578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.944760 (E_RNA) where: Base-Base interactions energy: -656.882 where: short stacking energy: -290.799 Base-Backbone interact. energy: -0.353 local terms energy: -264.710210 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -77.192 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -902.787856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.787856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.131521 (E_RNA) where: Base-Base interactions energy: -625.570 where: short stacking energy: -278.934 Base-Backbone interact. energy: -2.012 local terms energy: -275.548854 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -78.826 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: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -861.708524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.708524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.304858 (E_RNA) where: Base-Base interactions energy: -607.902 where: short stacking energy: -279.166 Base-Backbone interact. energy: -2.613 local terms energy: -251.789759 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -83.839 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -816.521397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.521397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.281763 (E_RNA) where: Base-Base interactions energy: -581.381 where: short stacking energy: -252.056 Base-Backbone interact. energy: -0.112 local terms energy: -237.788305 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -63.585 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: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -792.010246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.010246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.507911 (E_RNA) where: Base-Base interactions energy: -552.116 where: short stacking energy: -247.872 Base-Backbone interact. energy: 0.089 local terms energy: -240.480636 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -66.037 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: 5 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -762.108270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.108270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.005711 (E_RNA) where: Base-Base interactions energy: -540.785 where: short stacking energy: -232.393 Base-Backbone interact. energy: 0.330 local terms energy: -223.550636 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -58.223 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -727.863322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.863322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.047804 (E_RNA) where: Base-Base interactions energy: -509.914 where: short stacking energy: -224.407 Base-Backbone interact. energy: -0.303 local terms energy: -218.829886 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -60.642 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: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -925.533594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.533594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.156940 (E_RNA) where: Base-Base interactions energy: -647.642 where: short stacking energy: -300.554 Base-Backbone interact. energy: -0.297 local terms energy: -279.218162 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -81.434 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -916.175001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.175001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.902463 (E_RNA) where: Base-Base interactions energy: -642.928 where: short stacking energy: -284.406 Base-Backbone interact. energy: -2.923 local terms energy: -271.051571 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -80.126 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: 8 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -916.750359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.750359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.268502 (E_RNA) where: Base-Base interactions energy: -643.664 where: short stacking energy: -293.756 Base-Backbone interact. energy: -0.333 local terms energy: -273.271375 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -58.238 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -76.812 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -859.772700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.772700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.998223 (E_RNA) where: Base-Base interactions energy: -608.793 where: short stacking energy: -267.958 Base-Backbone interact. energy: -1.150 local terms energy: -250.055282 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -72.168 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -816.382520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.382520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.108797 (E_RNA) where: Base-Base interactions energy: -583.183 where: short stacking energy: -258.094 Base-Backbone interact. energy: -0.590 local terms energy: -236.335840 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -75.427 Dist. restrs. and SS energy: 3.726 (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: 387 Temperature: 1.221429 Total energy: -781.100360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.100360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.906734 (E_RNA) where: Base-Base interactions energy: -558.214 where: short stacking energy: -240.110 Base-Backbone interact. energy: -0.569 local terms energy: -224.123485 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -63.252 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -768.648348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.648348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.069198 (E_RNA) where: Base-Base interactions energy: -552.360 where: short stacking energy: -244.953 Base-Backbone interact. energy: -0.566 local terms energy: -216.142910 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -61.134 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -728.414940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.414940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.881827 (E_RNA) where: Base-Base interactions energy: -517.064 where: short stacking energy: -227.935 Base-Backbone interact. energy: -0.820 local terms energy: -213.997631 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -60.573 Dist. restrs. and SS energy: 3.467 (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: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -913.152252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.152252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.393043 (E_RNA) where: Base-Base interactions energy: -655.130 where: short stacking energy: -290.219 Base-Backbone interact. energy: -1.578 local terms energy: -256.685132 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -77.966 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -921.664484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.664484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.819862 (E_RNA) where: Base-Base interactions energy: -641.925 where: short stacking energy: -285.200 Base-Backbone interact. energy: -0.242 local terms energy: -280.652697 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -77.886 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: 8 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -904.509676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.509676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.938157 (E_RNA) where: Base-Base interactions energy: -645.838 where: short stacking energy: -285.149 Base-Backbone interact. energy: -1.203 local terms energy: -257.897440 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -71.622 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -854.477085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.477085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.447909 (E_RNA) where: Base-Base interactions energy: -606.407 where: short stacking energy: -262.260 Base-Backbone interact. energy: 0.444 local terms energy: -249.484782 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -73.316 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -838.608376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.608376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.911530 (E_RNA) where: Base-Base interactions energy: -585.461 where: short stacking energy: -259.273 Base-Backbone interact. energy: -0.702 local terms energy: -255.748936 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -73.767 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -765.197461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.197461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.829387 (E_RNA) where: Base-Base interactions energy: -541.614 where: short stacking energy: -238.503 Base-Backbone interact. energy: -1.205 local terms energy: -225.010987 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -59.969 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: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -780.534754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.534754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.847137 (E_RNA) where: Base-Base interactions energy: -553.832 where: short stacking energy: -232.533 Base-Backbone interact. energy: 1.485 local terms energy: -228.499601 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -64.442 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -723.209222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.209222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.085172 (E_RNA) where: Base-Base interactions energy: -519.949 where: short stacking energy: -228.665 Base-Backbone interact. energy: -1.671 local terms energy: -203.464742 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -55.273 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -928.485425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.485425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.080728 (E_RNA) where: Base-Base interactions energy: -645.985 where: short stacking energy: -291.283 Base-Backbone interact. energy: -0.151 local terms energy: -282.943915 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -45.928 tors. eta vs tors. theta energy: -77.567 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: 8 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -921.037134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.037134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.408642 (E_RNA) where: Base-Base interactions energy: -657.759 where: short stacking energy: -283.986 Base-Backbone interact. energy: -0.548 local terms energy: -263.101391 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -73.477 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: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -890.511704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.511704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.883155 (E_RNA) where: Base-Base interactions energy: -618.368 where: short stacking energy: -268.398 Base-Backbone interact. energy: -0.200 local terms energy: -272.315562 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -71.294 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -851.594634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.594634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.460667 (E_RNA) where: Base-Base interactions energy: -608.981 where: short stacking energy: -265.301 Base-Backbone interact. energy: -1.729 local terms energy: -243.750872 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -74.273 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -817.723511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.723511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.000889 (E_RNA) where: Base-Base interactions energy: -573.703 where: short stacking energy: -256.816 Base-Backbone interact. energy: 0.062 local terms energy: -244.359808 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -74.507 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -821.291298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.291298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.579664 (E_RNA) where: Base-Base interactions energy: -586.639 where: short stacking energy: -247.794 Base-Backbone interact. energy: -1.305 local terms energy: -233.635531 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -61.429 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -743.406563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.406563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.036578 (E_RNA) where: Base-Base interactions energy: -525.391 where: short stacking energy: -234.244 Base-Backbone interact. energy: -0.890 local terms energy: -220.754877 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -57.826 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -708.495647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.495647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.556834 (E_RNA) where: Base-Base interactions energy: -521.503 where: short stacking energy: -222.151 Base-Backbone interact. energy: -0.561 local terms energy: -187.492589 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -60.264 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: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -916.846656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.846656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.330659 (E_RNA) where: Base-Base interactions energy: -641.020 where: short stacking energy: -278.037 Base-Backbone interact. energy: -0.272 local terms energy: -276.038124 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -77.735 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -909.173515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.173515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.420050 (E_RNA) where: Base-Base interactions energy: -646.200 where: short stacking energy: -288.900 Base-Backbone interact. energy: -2.488 local terms energy: -260.732527 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -74.927 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: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -865.424354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.424354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.879273 (E_RNA) where: Base-Base interactions energy: -623.260 where: short stacking energy: -266.666 Base-Backbone interact. energy: -1.021 local terms energy: -244.598353 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -71.778 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -868.826649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.826649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.568482 (E_RNA) where: Base-Base interactions energy: -614.319 where: short stacking energy: -262.737 Base-Backbone interact. energy: 1.824 local terms energy: -258.074018 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -72.900 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -824.989120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.989120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.424762 (E_RNA) where: Base-Base interactions energy: -585.169 where: short stacking energy: -255.498 Base-Backbone interact. energy: 1.126 local terms energy: -241.381649 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -72.000 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -833.038556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.038556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.392363 (E_RNA) where: Base-Base interactions energy: -584.854 where: short stacking energy: -270.508 Base-Backbone interact. energy: -3.066 local terms energy: -245.473134 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -71.411 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -733.337985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.337985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.664379 (E_RNA) where: Base-Base interactions energy: -507.932 where: short stacking energy: -225.868 Base-Backbone interact. energy: 0.101 local terms energy: -226.833527 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -57.676 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: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -737.767259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.767259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.573553 (E_RNA) where: Base-Base interactions energy: -524.783 where: short stacking energy: -210.723 Base-Backbone interact. energy: -0.211 local terms energy: -213.579694 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -58.773 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -936.781551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.781551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.901893 (E_RNA) where: Base-Base interactions energy: -657.716 where: short stacking energy: -285.379 Base-Backbone interact. energy: -0.954 local terms energy: -278.231753 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -81.323 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: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -913.405983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.405983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.736238 (E_RNA) where: Base-Base interactions energy: -653.629 where: short stacking energy: -274.824 Base-Backbone interact. energy: -1.067 local terms energy: -259.040590 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -72.857 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -867.876913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.876913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.463926 (E_RNA) where: Base-Base interactions energy: -613.526 where: short stacking energy: -263.008 Base-Backbone interact. energy: -0.011 local terms energy: -256.927651 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -56.549 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -74.194 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: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -863.206409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.206409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.209932 (E_RNA) where: Base-Base interactions energy: -607.521 where: short stacking energy: -259.059 Base-Backbone interact. energy: -0.604 local terms energy: -257.084914 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -72.281 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -873.155619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.155619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.426754 (E_RNA) where: Base-Base interactions energy: -610.091 where: short stacking energy: -268.214 Base-Backbone interact. energy: -0.484 local terms energy: -262.851700 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -82.063 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -804.599909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.599909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.087288 (E_RNA) where: Base-Base interactions energy: -563.991 where: short stacking energy: -249.662 Base-Backbone interact. energy: 0.187 local terms energy: -241.283511 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -59.377 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: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -699.547253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.547253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.828394 (E_RNA) where: Base-Base interactions energy: -508.453 where: short stacking energy: -230.779 Base-Backbone interact. energy: 2.330 local terms energy: -194.705833 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -738.850440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.850440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.330438 (E_RNA) where: Base-Base interactions energy: -532.898 where: short stacking energy: -217.687 Base-Backbone interact. energy: 1.248 local terms energy: -209.680292 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -914.105198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.105198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.281844 (E_RNA) where: Base-Base interactions energy: -639.910 where: short stacking energy: -282.384 Base-Backbone interact. energy: -0.823 local terms energy: -273.548777 where: bonds (distance) C4'-P energy: -53.700 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -75.549 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -917.752355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.752355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.865489 (E_RNA) where: Base-Base interactions energy: -656.441 where: short stacking energy: -290.468 Base-Backbone interact. energy: -0.919 local terms energy: -260.504855 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -69.794 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -907.412222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.412222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.231893 (E_RNA) where: Base-Base interactions energy: -648.871 where: short stacking energy: -276.894 Base-Backbone interact. energy: -2.266 local terms energy: -259.095043 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -76.677 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: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -866.252557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.252557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.418270 (E_RNA) where: Base-Base interactions energy: -600.687 where: short stacking energy: -272.422 Base-Backbone interact. energy: -0.251 local terms energy: -265.481134 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -56.833 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -82.381 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -845.289455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.289455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.925458 (E_RNA) where: Base-Base interactions energy: -594.339 where: short stacking energy: -264.058 Base-Backbone interact. energy: -1.302 local terms energy: -250.284091 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -43.891 tors. eta vs tors. theta energy: -80.013 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -791.739766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.739766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.454689 (E_RNA) where: Base-Base interactions energy: -567.986 where: short stacking energy: -252.772 Base-Backbone interact. energy: 1.456 local terms energy: -225.925189 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -63.923 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: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -769.096128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.096128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.176537 (E_RNA) where: Base-Base interactions energy: -557.568 where: short stacking energy: -228.471 Base-Backbone interact. energy: -0.720 local terms energy: -211.889189 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -58.787 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: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -708.247102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.247102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.048178 (E_RNA) where: Base-Base interactions energy: -507.894 where: short stacking energy: -206.605 Base-Backbone interact. energy: 0.085 local terms energy: -202.239477 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -55.594 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -906.060195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.060195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.289586 (E_RNA) where: Base-Base interactions energy: -635.814 where: short stacking energy: -267.565 Base-Backbone interact. energy: -0.369 local terms energy: -270.106087 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -75.008 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -911.792536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.792536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.256785 (E_RNA) where: Base-Base interactions energy: -651.883 where: short stacking energy: -295.384 Base-Backbone interact. energy: 1.881 local terms energy: -262.255237 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -67.799 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: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -875.915691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.915691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.020489 (E_RNA) where: Base-Base interactions energy: -612.924 where: short stacking energy: -265.522 Base-Backbone interact. energy: -0.154 local terms energy: -264.942634 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -58.672 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -76.757 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -892.266913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.266913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.631771 (E_RNA) where: Base-Base interactions energy: -625.539 where: short stacking energy: -270.211 Base-Backbone interact. energy: -0.569 local terms energy: -266.523848 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -75.017 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -849.634420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.634420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.836788 (E_RNA) where: Base-Base interactions energy: -607.125 where: short stacking energy: -270.628 Base-Backbone interact. energy: -1.073 local terms energy: -241.638559 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -73.727 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: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -783.167623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.167623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.845702 (E_RNA) where: Base-Base interactions energy: -562.765 where: short stacking energy: -246.627 Base-Backbone interact. energy: -0.798 local terms energy: -220.283300 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -64.948 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -760.997272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.997272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.962883 (E_RNA) where: Base-Base interactions energy: -543.983 where: short stacking energy: -232.468 Base-Backbone interact. energy: -1.191 local terms energy: -216.789126 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -60.081 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -710.199041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.199041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.109602 (E_RNA) where: Base-Base interactions energy: -498.205 where: short stacking energy: -218.128 Base-Backbone interact. energy: -0.116 local terms energy: -214.789229 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -54.570 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -916.901730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.901730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.102694 (E_RNA) where: Base-Base interactions energy: -662.466 where: short stacking energy: -295.718 Base-Backbone interact. energy: -0.316 local terms energy: -254.320865 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -70.616 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -897.175488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.175488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.774706 (E_RNA) where: Base-Base interactions energy: -633.524 where: short stacking energy: -272.704 Base-Backbone interact. energy: -0.877 local terms energy: -263.374069 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -75.012 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -862.572586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.572586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.126602 (E_RNA) where: Base-Base interactions energy: -619.617 where: short stacking energy: -266.789 Base-Backbone interact. energy: -1.150 local terms energy: -244.359558 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -76.692 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: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -874.336236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.336236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.885681 (E_RNA) where: Base-Base interactions energy: -624.388 where: short stacking energy: -282.247 Base-Backbone interact. energy: -2.108 local terms energy: -248.389984 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -76.579 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -844.808612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.808612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.373041 (E_RNA) where: Base-Base interactions energy: -601.973 where: short stacking energy: -264.630 Base-Backbone interact. energy: -4.038 local terms energy: -239.361894 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -64.743 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: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -757.745437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.745437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.001586 (E_RNA) where: Base-Base interactions energy: -528.453 where: short stacking energy: -222.713 Base-Backbone interact. energy: -1.027 local terms energy: -228.522162 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -57.643 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -784.598057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.598057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.668200 (E_RNA) where: Base-Base interactions energy: -558.801 where: short stacking energy: -232.272 Base-Backbone interact. energy: -0.687 local terms energy: -228.180630 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -63.877 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -707.559378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.559378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.654844 (E_RNA) where: Base-Base interactions energy: -509.817 where: short stacking energy: -212.470 Base-Backbone interact. energy: 2.560 local terms energy: -205.398629 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -58.064 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -918.329994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.329994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.485884 (E_RNA) where: Base-Base interactions energy: -667.199 where: short stacking energy: -290.830 Base-Backbone interact. energy: -0.198 local terms energy: -251.089026 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -70.350 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -897.289860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.289860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.561755 (E_RNA) where: Base-Base interactions energy: -642.723 where: short stacking energy: -287.437 Base-Backbone interact. energy: -0.819 local terms energy: -255.019954 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -77.533 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -892.939706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.939706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.399066 (E_RNA) where: Base-Base interactions energy: -634.302 where: short stacking energy: -270.543 Base-Backbone interact. energy: -1.485 local terms energy: -259.611926 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -80.103 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -859.223160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.223160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.475561 (E_RNA) where: Base-Base interactions energy: -607.185 where: short stacking energy: -269.574 Base-Backbone interact. energy: -1.987 local terms energy: -250.304170 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -72.460 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -863.883268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.883268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.288556 (E_RNA) where: Base-Base interactions energy: -611.338 where: short stacking energy: -273.376 Base-Backbone interact. energy: 1.187 local terms energy: -254.136583 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -71.414 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: 2 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -784.016011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.016011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.642477 (E_RNA) where: Base-Base interactions energy: -565.605 where: short stacking energy: -247.203 Base-Backbone interact. energy: 3.973 local terms energy: -225.010298 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -745.405514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.405514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.108332 (E_RNA) where: Base-Base interactions energy: -556.509 where: short stacking energy: -240.999 Base-Backbone interact. energy: -1.099 local terms energy: -188.500154 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -60.887 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: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -722.506094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.506094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.959096 (E_RNA) where: Base-Base interactions energy: -503.657 where: short stacking energy: -228.680 Base-Backbone interact. energy: -1.740 local terms energy: -222.561467 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -62.382 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -937.892539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.892539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.906599 (E_RNA) where: Base-Base interactions energy: -659.765 where: short stacking energy: -279.809 Base-Backbone interact. energy: -0.470 local terms energy: -277.671329 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -72.416 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -917.752361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.752361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.921858 (E_RNA) where: Base-Base interactions energy: -642.617 where: short stacking energy: -290.685 Base-Backbone interact. energy: -0.206 local terms energy: -277.097963 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -80.595 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: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -885.926079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.926079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.328410 (E_RNA) where: Base-Base interactions energy: -620.879 where: short stacking energy: -270.840 Base-Backbone interact. energy: -2.679 local terms energy: -264.770146 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -81.234 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: 4 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -850.533908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.533908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.279546 (E_RNA) where: Base-Base interactions energy: -594.622 where: short stacking energy: -271.986 Base-Backbone interact. energy: -1.293 local terms energy: -255.365414 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -65.871 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: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -848.434100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.434100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.933105 (E_RNA) where: Base-Base interactions energy: -597.440 where: short stacking energy: -269.182 Base-Backbone interact. energy: -0.736 local terms energy: -250.757126 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -69.239 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: 2 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -797.540772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.540772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.314348 (E_RNA) where: Base-Base interactions energy: -571.841 where: short stacking energy: -233.859 Base-Backbone interact. energy: -0.575 local terms energy: -226.897742 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -62.552 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: 5 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -746.380293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.380293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.731482 (E_RNA) where: Base-Base interactions energy: -521.890 where: short stacking energy: -223.448 Base-Backbone interact. energy: -0.362 local terms energy: -227.479977 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -65.046 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -764.073699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.073699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.797844 (E_RNA) where: Base-Base interactions energy: -552.348 where: short stacking energy: -242.274 Base-Backbone interact. energy: -0.549 local terms energy: -214.900470 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -59.733 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -930.445431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.445431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.752848 (E_RNA) where: Base-Base interactions energy: -671.668 where: short stacking energy: -295.650 Base-Backbone interact. energy: -2.162 local terms energy: -256.923667 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -72.176 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -930.369451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.369451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.496588 (E_RNA) where: Base-Base interactions energy: -657.407 where: short stacking energy: -284.794 Base-Backbone interact. energy: -0.746 local terms energy: -273.344029 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -84.312 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: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -891.713608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.713608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.333131 (E_RNA) where: Base-Base interactions energy: -626.723 where: short stacking energy: -286.663 Base-Backbone interact. energy: 0.277 local terms energy: -267.887284 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -77.521 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: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -882.811616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.811616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.404344 (E_RNA) where: Base-Base interactions energy: -621.184 where: short stacking energy: -270.383 Base-Backbone interact. energy: -1.410 local terms energy: -260.810377 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -79.401 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -836.038984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.038984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.423569 (E_RNA) where: Base-Base interactions energy: -602.095 where: short stacking energy: -258.282 Base-Backbone interact. energy: -0.684 local terms energy: -233.644078 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -794.930150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.930150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.630240 (E_RNA) where: Base-Base interactions energy: -581.179 where: short stacking energy: -265.687 Base-Backbone interact. energy: 0.079 local terms energy: -216.529692 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -64.501 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -741.721707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.721707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.936972 (E_RNA) where: Base-Base interactions energy: -538.463 where: short stacking energy: -224.264 Base-Backbone interact. energy: -0.545 local terms energy: -204.929224 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -754.835727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.835727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.845581 (E_RNA) where: Base-Base interactions energy: -517.560 where: short stacking energy: -222.470 Base-Backbone interact. energy: -1.806 local terms energy: -239.478727 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -65.565 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -943.509726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.509726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.607206 (E_RNA) where: Base-Base interactions energy: -678.875 where: short stacking energy: -302.243 Base-Backbone interact. energy: -1.622 local terms energy: -265.109714 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -80.966 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: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -920.647608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.647608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.794007 (E_RNA) where: Base-Base interactions energy: -666.565 where: short stacking energy: -285.770 Base-Backbone interact. energy: -0.737 local terms energy: -253.492445 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -76.008 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -894.242157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.242157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.566348 (E_RNA) where: Base-Base interactions energy: -633.531 where: short stacking energy: -286.727 Base-Backbone interact. energy: 0.460 local terms energy: -263.496172 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -76.935 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -857.203055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.203055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.109671 (E_RNA) where: Base-Base interactions energy: -613.243 where: short stacking energy: -274.771 Base-Backbone interact. energy: -1.287 local terms energy: -243.579862 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -71.686 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: 2 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -802.791907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.791907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.703048 (E_RNA) where: Base-Base interactions energy: -564.300 where: short stacking energy: -233.948 Base-Backbone interact. energy: -0.117 local terms energy: -241.285972 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -62.005 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -820.335103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.335103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.303956 (E_RNA) where: Base-Base interactions energy: -588.909 where: short stacking energy: -248.271 Base-Backbone interact. energy: 0.314 local terms energy: -232.708890 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -65.683 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -757.484004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.484004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.996991 (E_RNA) where: Base-Base interactions energy: -545.805 where: short stacking energy: -230.574 Base-Backbone interact. energy: -0.429 local terms energy: -213.763609 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -56.385 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: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -755.820857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.820857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.782122 (E_RNA) where: Base-Base interactions energy: -540.943 where: short stacking energy: -232.504 Base-Backbone interact. energy: -2.496 local terms energy: -215.343129 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -65.969 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: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -920.763849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.763849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.775972 (E_RNA) where: Base-Base interactions energy: -639.334 where: short stacking energy: -291.003 Base-Backbone interact. energy: -2.852 local terms energy: -279.590672 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -76.911 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: 8 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -945.462345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.462345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.611625 (E_RNA) where: Base-Base interactions energy: -671.550 where: short stacking energy: -286.080 Base-Backbone interact. energy: -1.132 local terms energy: -272.929529 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -75.533 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -879.232655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.232655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.240725 (E_RNA) where: Base-Base interactions energy: -606.409 where: short stacking energy: -269.277 Base-Backbone interact. energy: 0.646 local terms energy: -275.477235 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -82.911 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: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -861.153563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.153563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.668371 (E_RNA) where: Base-Base interactions energy: -618.986 where: short stacking energy: -260.953 Base-Backbone interact. energy: -0.884 local terms energy: -241.798490 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -72.224 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -797.492455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.492455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.944171 (E_RNA) where: Base-Base interactions energy: -563.619 where: short stacking energy: -242.259 Base-Backbone interact. energy: -0.845 local terms energy: -235.479269 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -64.211 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -805.635686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.635686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.975132 (E_RNA) where: Base-Base interactions energy: -595.079 where: short stacking energy: -257.481 Base-Backbone interact. energy: 0.351 local terms energy: -211.246525 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -62.637 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -759.519709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.519709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.838333 (E_RNA) where: Base-Base interactions energy: -559.694 where: short stacking energy: -243.382 Base-Backbone interact. energy: -0.999 local terms energy: -200.145653 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -66.891 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -764.561726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.561726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.459898 (E_RNA) where: Base-Base interactions energy: -542.072 where: short stacking energy: -241.575 Base-Backbone interact. energy: 1.410 local terms energy: -227.798286 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -57.651 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -941.867644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.867644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.177500 (E_RNA) where: Base-Base interactions energy: -652.484 where: short stacking energy: -288.153 Base-Backbone interact. energy: -0.820 local terms energy: -288.873499 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -83.210 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: 8 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -915.710396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.710396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.100568 (E_RNA) where: Base-Base interactions energy: -653.799 where: short stacking energy: -281.913 Base-Backbone interact. energy: -1.349 local terms energy: -260.952440 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -71.771 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -890.210643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.210643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.750498 (E_RNA) where: Base-Base interactions energy: -633.875 where: short stacking energy: -292.454 Base-Backbone interact. energy: -0.343 local terms energy: -256.531916 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -77.286 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: 3 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -873.423126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.423126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.063029 (E_RNA) where: Base-Base interactions energy: -615.958 where: short stacking energy: -264.658 Base-Backbone interact. energy: -3.359 local terms energy: -256.745577 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -76.886 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: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -851.265184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.265184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.108317 (E_RNA) where: Base-Base interactions energy: -611.208 where: short stacking energy: -261.711 Base-Backbone interact. energy: -0.363 local terms energy: -240.537606 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -65.847 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: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -783.925972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.925972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.975513 (E_RNA) where: Base-Base interactions energy: -556.397 where: short stacking energy: -239.732 Base-Backbone interact. energy: -1.889 local terms energy: -229.690239 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -68.413 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -753.776440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.776440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.576226 (E_RNA) where: Base-Base interactions energy: -529.280 where: short stacking energy: -226.146 Base-Backbone interact. energy: -1.004 local terms energy: -224.292030 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -58.474 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -711.280545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.280545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.906044 (E_RNA) where: Base-Base interactions energy: -493.001 where: short stacking energy: -211.822 Base-Backbone interact. energy: 1.493 local terms energy: -221.397657 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -60.241 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -963.815959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.815959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.966187 (E_RNA) where: Base-Base interactions energy: -674.510 where: short stacking energy: -295.821 Base-Backbone interact. energy: -1.448 local terms energy: -288.008722 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -63.429 flat angles P-C4'-P energy: -45.880 tors. eta vs tors. theta energy: -82.310 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: 8 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -945.430467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.430467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.929618 (E_RNA) where: Base-Base interactions energy: -676.497 where: short stacking energy: -294.103 Base-Backbone interact. energy: -1.063 local terms energy: -268.369636 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -79.641 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: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -891.459702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.459702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.296510 (E_RNA) where: Base-Base interactions energy: -632.264 where: short stacking energy: -267.028 Base-Backbone interact. energy: -0.432 local terms energy: -260.600413 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -78.690 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -895.114606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.114606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.429094 (E_RNA) where: Base-Base interactions energy: -631.064 where: short stacking energy: -279.837 Base-Backbone interact. energy: -0.492 local terms energy: -265.872769 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -78.396 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -866.555544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.555544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.001813 (E_RNA) where: Base-Base interactions energy: -618.432 where: short stacking energy: -263.800 Base-Backbone interact. energy: -0.808 local terms energy: -247.761702 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -57.171 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -72.228 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: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -792.875252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.875252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.633541 (E_RNA) where: Base-Base interactions energy: -565.247 where: short stacking energy: -240.815 Base-Backbone interact. energy: -0.447 local terms energy: -227.939648 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -58.892 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -758.042752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.042752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.377966 (E_RNA) where: Base-Base interactions energy: -545.707 where: short stacking energy: -244.024 Base-Backbone interact. energy: 1.623 local terms energy: -218.293065 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -62.315 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -721.401327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.401327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.787693 (E_RNA) where: Base-Base interactions energy: -507.748 where: short stacking energy: -231.578 Base-Backbone interact. energy: 0.522 local terms energy: -215.561664 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -61.564 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: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -953.539438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.539438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.749924 (E_RNA) where: Base-Base interactions energy: -684.211 where: short stacking energy: -301.477 Base-Backbone interact. energy: -0.200 local terms energy: -269.338268 where: bonds (distance) C4'-P energy: -55.110 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -79.135 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -924.295046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.295046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.544322 (E_RNA) where: Base-Base interactions energy: -654.117 where: short stacking energy: -291.193 Base-Backbone interact. energy: -0.320 local terms energy: -270.108007 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -39.729 tors. eta vs tors. theta energy: -81.964 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -886.570464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.570464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.133938 (E_RNA) where: Base-Base interactions energy: -631.500 where: short stacking energy: -280.158 Base-Backbone interact. energy: 0.457 local terms energy: -258.091036 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -76.611 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -881.350527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.350527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.692252 (E_RNA) where: Base-Base interactions energy: -628.197 where: short stacking energy: -277.889 Base-Backbone interact. energy: -1.002 local terms energy: -252.492997 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -76.377 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -847.109295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.109295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.397622 (E_RNA) where: Base-Base interactions energy: -593.074 where: short stacking energy: -267.933 Base-Backbone interact. energy: -0.749 local terms energy: -253.574765 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -62.039 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -74.806 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: 402 Temperature: 1.221429 Total energy: -776.249104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.249104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.953004 (E_RNA) where: Base-Base interactions energy: -561.700 where: short stacking energy: -239.118 Base-Backbone interact. energy: -0.167 local terms energy: -217.085807 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -55.069 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -751.854794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.854794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.799320 (E_RNA) where: Base-Base interactions energy: -522.538 where: short stacking energy: -230.819 Base-Backbone interact. energy: -0.614 local terms energy: -231.647208 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -55.564 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -738.750178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.750178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.291323 (E_RNA) where: Base-Base interactions energy: -534.307 where: short stacking energy: -237.958 Base-Backbone interact. energy: 0.882 local terms energy: -205.865913 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -59.071 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -956.170704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.170704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.532981 (E_RNA) where: Base-Base interactions energy: -681.339 where: short stacking energy: -281.999 Base-Backbone interact. energy: 1.207 local terms energy: -276.401055 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -79.600 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -938.798942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.798942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.063794 (E_RNA) where: Base-Base interactions energy: -656.722 where: short stacking energy: -292.868 Base-Backbone interact. energy: -1.762 local terms energy: -280.579875 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -56.721 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -78.996 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: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -880.375119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.375119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.994331 (E_RNA) where: Base-Base interactions energy: -625.575 where: short stacking energy: -287.666 Base-Backbone interact. energy: -0.095 local terms energy: -257.324646 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -80.543 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -885.241676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.241676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.386092 (E_RNA) where: Base-Base interactions energy: -632.061 where: short stacking energy: -267.424 Base-Backbone interact. energy: -1.681 local terms energy: -251.643410 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -832.036248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.036248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.153728 (E_RNA) where: Base-Base interactions energy: -579.871 where: short stacking energy: -254.502 Base-Backbone interact. energy: -1.141 local terms energy: -251.142379 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -72.997 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -773.744326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.744326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.913287 (E_RNA) where: Base-Base interactions energy: -545.839 where: short stacking energy: -245.565 Base-Backbone interact. energy: 1.110 local terms energy: -235.184298 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -61.652 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -733.433295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.433295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.743118 (E_RNA) where: Base-Base interactions energy: -538.497 where: short stacking energy: -231.573 Base-Backbone interact. energy: 2.007 local terms energy: -200.253000 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -734.687868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.687868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.086865 (E_RNA) where: Base-Base interactions energy: -526.237 where: short stacking energy: -227.675 Base-Backbone interact. energy: -1.279 local terms energy: -208.571046 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -65.834 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: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -945.543912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.543912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.734575 (E_RNA) where: Base-Base interactions energy: -677.337 where: short stacking energy: -283.902 Base-Backbone interact. energy: -0.994 local terms energy: -267.404146 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -77.749 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -928.400335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.400335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.561040 (E_RNA) where: Base-Base interactions energy: -649.396 where: short stacking energy: -293.526 Base-Backbone interact. energy: -3.697 local terms energy: -275.468093 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -59.046 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -82.233 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: 4 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -904.138740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.138740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.534477 (E_RNA) where: Base-Base interactions energy: -627.481 where: short stacking energy: -271.013 Base-Backbone interact. energy: -0.007 local terms energy: -277.046380 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -57.549 flat angles P-C4'-P energy: -46.863 tors. eta vs tors. theta energy: -75.126 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: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -893.972016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.972016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.611318 (E_RNA) where: Base-Base interactions energy: -630.325 where: short stacking energy: -291.566 Base-Backbone interact. energy: -0.205 local terms energy: -266.081464 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -82.843 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -851.572436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.572436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.767626 (E_RNA) where: Base-Base interactions energy: -597.433 where: short stacking energy: -255.664 Base-Backbone interact. energy: -3.662 local terms energy: -250.672594 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -72.098 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -754.618112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.618112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.183612 (E_RNA) where: Base-Base interactions energy: -528.448 where: short stacking energy: -227.416 Base-Backbone interact. energy: -0.286 local terms energy: -231.450352 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -63.735 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -758.991456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.991456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.533819 (E_RNA) where: Base-Base interactions energy: -536.057 where: short stacking energy: -227.047 Base-Backbone interact. energy: -1.417 local terms energy: -222.059413 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -61.358 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: 404 Temperature: 1.350000 Total energy: -716.113516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.113516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.883713 (E_RNA) where: Base-Base interactions energy: -544.844 where: short stacking energy: -228.492 Base-Backbone interact. energy: -2.658 local terms energy: -171.381001 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -55.606 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -952.069826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.069826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.702745 (E_RNA) where: Base-Base interactions energy: -666.384 where: short stacking energy: -297.402 Base-Backbone interact. energy: -2.575 local terms energy: -283.743134 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -82.649 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -928.952481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.952481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.265928 (E_RNA) where: Base-Base interactions energy: -649.293 where: short stacking energy: -299.869 Base-Backbone interact. energy: -1.345 local terms energy: -278.628333 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -86.467 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -883.646372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.646372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.781730 (E_RNA) where: Base-Base interactions energy: -625.087 where: short stacking energy: -275.805 Base-Backbone interact. energy: -0.873 local terms energy: -257.821306 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -77.443 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -868.507249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.507249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.980658 (E_RNA) where: Base-Base interactions energy: -618.097 where: short stacking energy: -278.187 Base-Backbone interact. energy: -0.270 local terms energy: -252.614341 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -79.675 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: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -850.379132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.379132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.622955 (E_RNA) where: Base-Base interactions energy: -610.683 where: short stacking energy: -263.498 Base-Backbone interact. energy: 0.863 local terms energy: -240.802658 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -72.505 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -785.113668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.113668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.190852 (E_RNA) where: Base-Base interactions energy: -553.548 where: short stacking energy: -242.482 Base-Backbone interact. energy: -1.686 local terms energy: -230.956727 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -63.481 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -760.813647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.813647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.209482 (E_RNA) where: Base-Base interactions energy: -550.175 where: short stacking energy: -240.763 Base-Backbone interact. energy: -0.354 local terms energy: -214.680867 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -62.914 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -711.363112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.363112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.459836 (E_RNA) where: Base-Base interactions energy: -520.389 where: short stacking energy: -218.478 Base-Backbone interact. energy: 3.943 local terms energy: -197.013450 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -49.354 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: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -972.742998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.742998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.828099 (E_RNA) where: Base-Base interactions energy: -690.463 where: short stacking energy: -290.817 Base-Backbone interact. energy: -1.348 local terms energy: -281.017242 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -79.180 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -928.496945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.496945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.634263 (E_RNA) where: Base-Base interactions energy: -656.020 where: short stacking energy: -284.507 Base-Backbone interact. energy: -1.693 local terms energy: -270.921744 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -81.165 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: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -894.058097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.058097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.220709 (E_RNA) where: Base-Base interactions energy: -629.645 where: short stacking energy: -287.873 Base-Backbone interact. energy: 0.258 local terms energy: -267.833650 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -79.262 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: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -876.518614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.518614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.877234 (E_RNA) where: Base-Base interactions energy: -621.849 where: short stacking energy: -280.866 Base-Backbone interact. energy: -0.544 local terms energy: -254.484204 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -83.221 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -850.430403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.430403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.332703 (E_RNA) where: Base-Base interactions energy: -600.303 where: short stacking energy: -268.632 Base-Backbone interact. energy: -1.263 local terms energy: -249.767327 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -61.826 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -77.099 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: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -780.815443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.815443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.750742 (E_RNA) where: Base-Base interactions energy: -551.577 where: short stacking energy: -229.608 Base-Backbone interact. energy: -2.600 local terms energy: -227.573573 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -63.703 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: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -704.228116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.228116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.552759 (E_RNA) where: Base-Base interactions energy: -495.095 where: short stacking energy: -212.780 Base-Backbone interact. energy: -0.495 local terms energy: -212.963009 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -54.645 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -746.019624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.019624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.003041 (E_RNA) where: Base-Base interactions energy: -561.940 where: short stacking energy: -254.241 Base-Backbone interact. energy: -0.802 local terms energy: -184.261553 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -60.157 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -935.737015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.737015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.448664 (E_RNA) where: Base-Base interactions energy: -665.478 where: short stacking energy: -304.616 Base-Backbone interact. energy: -0.163 local terms energy: -270.808099 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -60.041 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -77.977 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: 7 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -934.429043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.429043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.716252 (E_RNA) where: Base-Base interactions energy: -669.186 where: short stacking energy: -285.194 Base-Backbone interact. energy: -0.743 local terms energy: -264.787012 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -79.209 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -899.506415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.506415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.916765 (E_RNA) where: Base-Base interactions energy: -633.981 where: short stacking energy: -294.332 Base-Backbone interact. energy: 0.567 local terms energy: -269.502703 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -77.580 Dist. restrs. and SS energy: 3.410 (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: 407 Temperature: 1.092857 Total energy: -877.502944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.502944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.846394 (E_RNA) where: Base-Base interactions energy: -612.095 where: short stacking energy: -274.573 Base-Backbone interact. energy: -0.987 local terms energy: -264.763991 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -54.234 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -72.404 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -851.705634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.705634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.132575 (E_RNA) where: Base-Base interactions energy: -596.203 where: short stacking energy: -270.200 Base-Backbone interact. energy: 1.827 local terms energy: -257.757264 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -72.240 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: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -812.052450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.052450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.657180 (E_RNA) where: Base-Base interactions energy: -582.855 where: short stacking energy: -236.940 Base-Backbone interact. energy: -3.488 local terms energy: -226.314695 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -66.361 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: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -708.532950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.532950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.406641 (E_RNA) where: Base-Base interactions energy: -497.325 where: short stacking energy: -214.948 Base-Backbone interact. energy: -0.509 local terms energy: -215.572659 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -724.297006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.297006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.771734 (E_RNA) where: Base-Base interactions energy: -518.615 where: short stacking energy: -221.529 Base-Backbone interact. energy: -1.828 local terms energy: -204.328798 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -63.414 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -946.347241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.347241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.511309 (E_RNA) where: Base-Base interactions energy: -664.931 where: short stacking energy: -300.529 Base-Backbone interact. energy: 1.920 local terms energy: -283.499841 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -81.149 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -942.041503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.041503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.395634 (E_RNA) where: Base-Base interactions energy: -672.524 where: short stacking energy: -305.499 Base-Backbone interact. energy: -1.225 local terms energy: -268.646746 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -85.286 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: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -901.733110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.733110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.039923 (E_RNA) where: Base-Base interactions energy: -623.724 where: short stacking energy: -283.310 Base-Backbone interact. energy: -0.309 local terms energy: -278.007378 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -44.966 tors. eta vs tors. theta energy: -82.249 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -875.100479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.100479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.240885 (E_RNA) where: Base-Base interactions energy: -618.406 where: short stacking energy: -269.890 Base-Backbone interact. energy: -0.611 local terms energy: -256.223783 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -71.934 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -813.766149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.766149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.347613 (E_RNA) where: Base-Base interactions energy: -582.868 where: short stacking energy: -243.752 Base-Backbone interact. energy: -2.170 local terms energy: -229.310079 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -65.046 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: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -806.712346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.712346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.355306 (E_RNA) where: Base-Base interactions energy: -571.804 where: short stacking energy: -248.619 Base-Backbone interact. energy: 0.835 local terms energy: -236.387008 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -65.091 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -761.106805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.106805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.195883 (E_RNA) where: Base-Base interactions energy: -540.140 where: short stacking energy: -238.245 Base-Backbone interact. energy: 2.201 local terms energy: -225.257083 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -62.564 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -699.534675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.534675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.875163 (E_RNA) where: Base-Base interactions energy: -522.399 where: short stacking energy: -226.791 Base-Backbone interact. energy: -0.685 local terms energy: -182.791951 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 6.340 (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: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -949.168344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.168344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.508478 (E_RNA) where: Base-Base interactions energy: -675.768 where: short stacking energy: -302.360 Base-Backbone interact. energy: -0.547 local terms energy: -273.193649 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -77.629 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: 409 Temperature: 0.964286 Total energy: -939.544079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.544079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.788096 (E_RNA) where: Base-Base interactions energy: -665.102 where: short stacking energy: -299.376 Base-Backbone interact. energy: -2.104 local terms energy: -272.581834 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -84.123 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -898.574617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.574617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.450939 (E_RNA) where: Base-Base interactions energy: -644.627 where: short stacking energy: -285.811 Base-Backbone interact. energy: -0.007 local terms energy: -257.817391 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -76.394 Dist. restrs. and SS energy: 3.876 (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: 4 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -903.626523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.626523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.787308 (E_RNA) where: Base-Base interactions energy: -634.298 where: short stacking energy: -278.293 Base-Backbone interact. energy: -0.567 local terms energy: -268.922314 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -80.023 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -811.590999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.590999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.215003 (E_RNA) where: Base-Base interactions energy: -583.081 where: short stacking energy: -247.280 Base-Backbone interact. energy: -1.452 local terms energy: -227.682659 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -822.071164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.071164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.265179 (E_RNA) where: Base-Base interactions energy: -589.193 where: short stacking energy: -256.387 Base-Backbone interact. energy: -0.431 local terms energy: -232.641948 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -65.428 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: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -752.251162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.251162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.661880 (E_RNA) where: Base-Base interactions energy: -518.695 where: short stacking energy: -220.566 Base-Backbone interact. energy: -0.626 local terms energy: -235.340198 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -57.792 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: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -709.957542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.957542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.145957 (E_RNA) where: Base-Base interactions energy: -507.967 where: short stacking energy: -213.717 Base-Backbone interact. energy: -0.180 local terms energy: -202.998573 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -55.121 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: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -940.820076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.820076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.114508 (E_RNA) where: Base-Base interactions energy: -671.357 where: short stacking energy: -286.827 Base-Backbone interact. energy: -1.688 local terms energy: -268.069607 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -74.433 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -920.417053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.417053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.696986 (E_RNA) where: Base-Base interactions energy: -649.258 where: short stacking energy: -280.285 Base-Backbone interact. energy: -1.038 local terms energy: -270.401781 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -78.112 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -915.569120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.569120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.236664 (E_RNA) where: Base-Base interactions energy: -652.485 where: short stacking energy: -304.115 Base-Backbone interact. energy: 0.615 local terms energy: -267.366610 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -82.016 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -890.424871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.424871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.656568 (E_RNA) where: Base-Base interactions energy: -629.629 where: short stacking energy: -275.359 Base-Backbone interact. energy: -0.942 local terms energy: -260.085603 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -73.994 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -815.172127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.172127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.655555 (E_RNA) where: Base-Base interactions energy: -583.785 where: short stacking energy: -259.484 Base-Backbone interact. energy: -0.319 local terms energy: -232.551871 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -61.289 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -772.510246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.510246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.245302 (E_RNA) where: Base-Base interactions energy: -542.696 where: short stacking energy: -245.615 Base-Backbone interact. energy: 3.463 local terms energy: -234.012991 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -61.106 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: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -749.661024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.661024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.279714 (E_RNA) where: Base-Base interactions energy: -539.080 where: short stacking energy: -229.567 Base-Backbone interact. energy: 2.430 local terms energy: -213.630027 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -711.126011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.126011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.941058 (E_RNA) where: Base-Base interactions energy: -521.582 where: short stacking energy: -212.280 Base-Backbone interact. energy: 2.481 local terms energy: -192.840097 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -957.039511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.039511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.274505 (E_RNA) where: Base-Base interactions energy: -670.710 where: short stacking energy: -282.688 Base-Backbone interact. energy: -0.297 local terms energy: -286.267488 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -57.471 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -45.298 tors. eta vs tors. theta energy: -76.397 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: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -916.607553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.607553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.384117 (E_RNA) where: Base-Base interactions energy: -667.745 where: short stacking energy: -302.503 Base-Backbone interact. energy: 0.713 local terms energy: -253.352093 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -77.489 Dist. restrs. and SS energy: 3.777 (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: 7 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -894.549368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.549368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.509002 (E_RNA) where: Base-Base interactions energy: -634.491 where: short stacking energy: -293.871 Base-Backbone interact. energy: 0.716 local terms energy: -261.733933 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -84.733 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: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -872.857404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.857404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.294311 (E_RNA) where: Base-Base interactions energy: -624.106 where: short stacking energy: -276.393 Base-Backbone interact. energy: 0.103 local terms energy: -249.291888 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -70.932 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -819.661003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.661003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.935772 (E_RNA) where: Base-Base interactions energy: -565.013 where: short stacking energy: -257.945 Base-Backbone interact. energy: -2.183 local terms energy: -252.739348 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -65.566 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: 411 Temperature: 1.221429 Total energy: -783.508438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.508438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.755452 (E_RNA) where: Base-Base interactions energy: -552.117 where: short stacking energy: -236.329 Base-Backbone interact. energy: 0.038 local terms energy: -231.675847 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -65.594 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: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -752.849161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.849161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.611988 (E_RNA) where: Base-Base interactions energy: -555.529 where: short stacking energy: -227.124 Base-Backbone interact. energy: -1.176 local terms energy: -196.907755 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -56.606 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: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -707.696149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.696149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.889994 (E_RNA) where: Base-Base interactions energy: -509.651 where: short stacking energy: -226.642 Base-Backbone interact. energy: -0.621 local terms energy: -201.617526 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -56.767 Dist. restrs. and SS energy: 4.194 (S_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: 412 Temperature: 0.900000 Total energy: -948.213175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.213175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.372251 (E_RNA) where: Base-Base interactions energy: -685.946 where: short stacking energy: -295.328 Base-Backbone interact. energy: -1.091 local terms energy: -261.335339 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -76.867 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -929.855016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.855016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.205969 (E_RNA) where: Base-Base interactions energy: -661.156 where: short stacking energy: -296.707 Base-Backbone interact. energy: -0.012 local terms energy: -272.037919 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -86.614 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -883.145353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.145353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.513596 (E_RNA) where: Base-Base interactions energy: -626.383 where: short stacking energy: -285.638 Base-Backbone interact. energy: -1.134 local terms energy: -255.995802 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -75.674 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -853.622880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.622880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.882441 (E_RNA) where: Base-Base interactions energy: -606.329 where: short stacking energy: -261.310 Base-Backbone interact. energy: -1.927 local terms energy: -245.626261 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -69.151 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: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -838.545341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.545341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.211238 (E_RNA) where: Base-Base interactions energy: -573.406 where: short stacking energy: -257.464 Base-Backbone interact. energy: -1.953 local terms energy: -263.852175 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -70.448 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -794.531239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.531239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.462219 (E_RNA) where: Base-Base interactions energy: -568.280 where: short stacking energy: -255.989 Base-Backbone interact. energy: -1.102 local terms energy: -226.080011 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -62.354 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: 5 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -740.115012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.115012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.632276 (E_RNA) where: Base-Base interactions energy: -530.286 where: short stacking energy: -245.095 Base-Backbone interact. energy: -0.028 local terms energy: -211.318236 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -686.469356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.469356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.548414 (E_RNA) where: Base-Base interactions energy: -499.215 where: short stacking energy: -208.241 Base-Backbone interact. energy: -0.735 local terms energy: -195.598819 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 9.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -946.098682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.098682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.378221 (E_RNA) where: Base-Base interactions energy: -673.136 where: short stacking energy: -292.936 Base-Backbone interact. energy: -1.321 local terms energy: -271.921591 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -78.772 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -946.430963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.430963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.316655 (E_RNA) where: Base-Base interactions energy: -679.175 where: short stacking energy: -304.714 Base-Backbone interact. energy: -2.138 local terms energy: -268.004173 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -56.091 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -82.431 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -904.926819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.926819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.934376 (E_RNA) where: Base-Base interactions energy: -652.014 where: short stacking energy: -293.774 Base-Backbone interact. energy: -2.397 local terms energy: -250.523086 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -77.976 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -849.935871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.935871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.273658 (E_RNA) where: Base-Base interactions energy: -608.093 where: short stacking energy: -271.958 Base-Backbone interact. energy: -0.794 local terms energy: -241.386643 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -76.590 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -830.728737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.728737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.900092 (E_RNA) where: Base-Base interactions energy: -594.217 where: short stacking energy: -252.021 Base-Backbone interact. energy: -1.181 local terms energy: -236.502172 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -73.904 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -816.485432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.485432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.228947 (E_RNA) where: Base-Base interactions energy: -582.349 where: short stacking energy: -267.421 Base-Backbone interact. energy: -1.212 local terms energy: -233.667529 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -67.972 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: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -722.102118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.102118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.317062 (E_RNA) where: Base-Base interactions energy: -508.734 where: short stacking energy: -208.458 Base-Backbone interact. energy: -1.988 local terms energy: -214.594559 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -56.044 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -667.542870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.542870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.300633 (E_RNA) where: Base-Base interactions energy: -477.538 where: short stacking energy: -203.468 Base-Backbone interact. energy: -0.484 local terms energy: -194.277754 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -936.337457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.337457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.784226 (E_RNA) where: Base-Base interactions energy: -655.836 where: short stacking energy: -294.939 Base-Backbone interact. energy: -1.424 local terms energy: -282.524323 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -44.017 tors. eta vs tors. theta energy: -76.423 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -942.898660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.898660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.214720 (E_RNA) where: Base-Base interactions energy: -668.316 where: short stacking energy: -297.699 Base-Backbone interact. energy: -1.597 local terms energy: -273.302067 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -61.580 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -78.934 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -885.828981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.828981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.327852 (E_RNA) where: Base-Base interactions energy: -621.403 where: short stacking energy: -280.194 Base-Backbone interact. energy: -1.441 local terms energy: -263.484107 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -78.792 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: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -828.619629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.619629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.057562 (E_RNA) where: Base-Base interactions energy: -598.215 where: short stacking energy: -263.583 Base-Backbone interact. energy: -0.893 local terms energy: -229.949481 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -811.125525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.815045 (E_RNA) where: Base-Base interactions energy: -576.184 where: short stacking energy: -252.363 Base-Backbone interact. energy: -1.054 local terms energy: -234.577240 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -66.976 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: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -832.767581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.767581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.906305 (E_RNA) where: Base-Base interactions energy: -600.420 where: short stacking energy: -264.317 Base-Backbone interact. energy: -1.958 local terms energy: -230.528649 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -70.554 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: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -740.054849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.054849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.016649 (E_RNA) where: Base-Base interactions energy: -549.167 where: short stacking energy: -223.887 Base-Backbone interact. energy: 0.805 local terms energy: -193.655443 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -50.721 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: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -704.566069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.566069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.348607 (E_RNA) where: Base-Base interactions energy: -508.917 where: short stacking energy: -219.572 Base-Backbone interact. energy: -1.732 local terms energy: -196.699275 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -931.059323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.059323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.219310 (E_RNA) where: Base-Base interactions energy: -652.477 where: short stacking energy: -289.162 Base-Backbone interact. energy: -1.547 local terms energy: -280.195091 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -82.684 Dist. restrs. and SS energy: 3.160 (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: 415 Temperature: 0.964286 Total energy: -924.915119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.915119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.346159 (E_RNA) where: Base-Base interactions energy: -659.655 where: short stacking energy: -292.312 Base-Backbone interact. energy: -0.639 local terms energy: -265.052515 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -80.229 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: 8 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -901.485851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.485851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.305584 (E_RNA) where: Base-Base interactions energy: -647.492 where: short stacking energy: -288.776 Base-Backbone interact. energy: -2.277 local terms energy: -252.536220 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -72.762 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: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -830.421115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.421115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.193133 (E_RNA) where: Base-Base interactions energy: -595.175 where: short stacking energy: -268.942 Base-Backbone interact. energy: -0.729 local terms energy: -235.288467 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -69.343 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: 1 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -807.226137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.226137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.965441 (E_RNA) where: Base-Base interactions energy: -569.541 where: short stacking energy: -256.477 Base-Backbone interact. energy: -0.370 local terms energy: -238.054666 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -71.474 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -786.299762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.299762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.599125 (E_RNA) where: Base-Base interactions energy: -562.080 where: short stacking energy: -238.098 Base-Backbone interact. energy: 1.627 local terms energy: -226.146399 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -64.204 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -739.889453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.889453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.584239 (E_RNA) where: Base-Base interactions energy: -526.731 where: short stacking energy: -235.784 Base-Backbone interact. energy: -0.109 local terms energy: -213.743930 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -725.059036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.059036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.856987 (E_RNA) where: Base-Base interactions energy: -537.074 where: short stacking energy: -224.702 Base-Backbone interact. energy: -1.350 local terms energy: -192.432413 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -55.739 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -953.727746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.727746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.234319 (E_RNA) where: Base-Base interactions energy: -668.451 where: short stacking energy: -299.327 Base-Backbone interact. energy: -0.241 local terms energy: -288.542244 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -45.499 tors. eta vs tors. theta energy: -78.071 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -920.976404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.976404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.163071 (E_RNA) where: Base-Base interactions energy: -642.897 where: short stacking energy: -289.980 Base-Backbone interact. energy: -3.981 local terms energy: -274.285693 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -76.515 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -924.616495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.616495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.737659 (E_RNA) where: Base-Base interactions energy: -666.535 where: short stacking energy: -293.322 Base-Backbone interact. energy: 0.959 local terms energy: -259.161533 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -73.766 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -795.214832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.214832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.547175 (E_RNA) where: Base-Base interactions energy: -571.001 where: short stacking energy: -268.889 Base-Backbone interact. energy: -1.482 local terms energy: -223.064454 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -67.709 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: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -846.296779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.296779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.853187 (E_RNA) where: Base-Base interactions energy: -592.003 where: short stacking energy: -266.633 Base-Backbone interact. energy: -1.406 local terms energy: -253.444146 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -44.053 tors. eta vs tors. theta energy: -68.313 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -765.550276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.550276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.429050 (E_RNA) where: Base-Base interactions energy: -545.301 where: short stacking energy: -229.031 Base-Backbone interact. energy: -0.399 local terms energy: -220.729069 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -63.713 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: 416 Temperature: 1.285714 Total energy: -739.270075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.270075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.015168 (E_RNA) where: Base-Base interactions energy: -528.153 where: short stacking energy: -228.778 Base-Backbone interact. energy: -1.381 local terms energy: -210.480744 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -58.879 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -734.004590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.004590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.072864 (E_RNA) where: Base-Base interactions energy: -530.833 where: short stacking energy: -221.513 Base-Backbone interact. energy: 5.155 local terms energy: -210.394674 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -54.856 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: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -937.568760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.568760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.883728 (E_RNA) where: Base-Base interactions energy: -671.386 where: short stacking energy: -297.555 Base-Backbone interact. energy: -0.226 local terms energy: -268.271170 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -73.977 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: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -920.132198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.132198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.372614 (E_RNA) where: Base-Base interactions energy: -665.516 where: short stacking energy: -281.054 Base-Backbone interact. energy: 0.336 local terms energy: -255.192489 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -73.544 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: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -926.174656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.174656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.337515 (E_RNA) where: Base-Base interactions energy: -644.750 where: short stacking energy: -284.912 Base-Backbone interact. energy: -0.966 local terms energy: -280.620657 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -81.259 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -873.469412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.469412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.808372 (E_RNA) where: Base-Base interactions energy: -614.039 where: short stacking energy: -264.754 Base-Backbone interact. energy: -0.987 local terms energy: -258.782733 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -70.089 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -800.036553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.036553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.234379 (E_RNA) where: Base-Base interactions energy: -547.955 where: short stacking energy: -237.326 Base-Backbone interact. energy: -2.425 local terms energy: -249.855013 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -62.521 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -806.926877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.926877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.104294 (E_RNA) where: Base-Base interactions energy: -575.933 where: short stacking energy: -237.857 Base-Backbone interact. energy: -1.196 local terms energy: -229.975634 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -63.140 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -723.640219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.640219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.694132 (E_RNA) where: Base-Base interactions energy: -522.766 where: short stacking energy: -224.702 Base-Backbone interact. energy: -1.077 local terms energy: -201.850629 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -710.061609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.061609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.265458 (E_RNA) where: Base-Base interactions energy: -511.919 where: short stacking energy: -206.209 Base-Backbone interact. energy: -1.021 local terms energy: -202.325319 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 5.204 (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: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -940.356624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.356624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.775671 (E_RNA) where: Base-Base interactions energy: -668.506 where: short stacking energy: -296.588 Base-Backbone interact. energy: -0.492 local terms energy: -271.778144 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -77.282 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: 418 Temperature: 0.964286 Total energy: -915.395629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.395629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.053039 (E_RNA) where: Base-Base interactions energy: -651.405 where: short stacking energy: -289.144 Base-Backbone interact. energy: -0.103 local terms energy: -266.544612 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -78.995 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -926.050123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.050123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.152105 (E_RNA) where: Base-Base interactions energy: -654.817 where: short stacking energy: -292.261 Base-Backbone interact. energy: -2.652 local terms energy: -268.682946 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -86.006 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -863.831680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.831680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.163456 (E_RNA) where: Base-Base interactions energy: -607.583 where: short stacking energy: -275.614 Base-Backbone interact. energy: -0.905 local terms energy: -255.675334 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -70.491 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: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -803.978375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.978375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.041389 (E_RNA) where: Base-Base interactions energy: -558.608 where: short stacking energy: -255.496 Base-Backbone interact. energy: -2.642 local terms energy: -243.791221 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -62.868 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: 4 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -770.192526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.192526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.598775 (E_RNA) where: Base-Base interactions energy: -542.525 where: short stacking energy: -238.705 Base-Backbone interact. energy: -0.486 local terms energy: -227.587512 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -62.675 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -742.134807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.134807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.371983 (E_RNA) where: Base-Base interactions energy: -549.153 where: short stacking energy: -244.837 Base-Backbone interact. energy: -2.077 local terms energy: -192.141839 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -64.401 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -709.987745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.987745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.694037 (E_RNA) where: Base-Base interactions energy: -527.099 where: short stacking energy: -226.370 Base-Backbone interact. energy: -1.752 local terms energy: -181.842960 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -50.261 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: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -952.547287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.547287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.862425 (E_RNA) where: Base-Base interactions energy: -666.886 where: short stacking energy: -293.994 Base-Backbone interact. energy: 0.592 local terms energy: -286.568373 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -58.997 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -79.113 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: 7 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -945.677069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.677069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.314214 (E_RNA) where: Base-Base interactions energy: -660.281 where: short stacking energy: -297.759 Base-Backbone interact. energy: -1.407 local terms energy: -284.626734 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -85.045 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -910.271957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.271957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.845306 (E_RNA) where: Base-Base interactions energy: -643.430 where: short stacking energy: -282.422 Base-Backbone interact. energy: -0.184 local terms energy: -270.231503 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -78.568 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -869.744682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.744682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.065193 (E_RNA) where: Base-Base interactions energy: -613.462 where: short stacking energy: -257.471 Base-Backbone interact. energy: -1.954 local terms energy: -254.648854 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -74.502 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -789.461009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.461009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.542775 (E_RNA) where: Base-Base interactions energy: -562.797 where: short stacking energy: -245.378 Base-Backbone interact. energy: 0.566 local terms energy: -227.311478 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -66.779 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -803.211444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.211444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.616581 (E_RNA) where: Base-Base interactions energy: -565.916 where: short stacking energy: -241.065 Base-Backbone interact. energy: -0.032 local terms energy: -237.668257 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -66.681 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -763.081216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.081216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.521021 (E_RNA) where: Base-Base interactions energy: -541.684 where: short stacking energy: -254.215 Base-Backbone interact. energy: -0.173 local terms energy: -221.663545 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -60.250 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: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -703.095329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.095329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.413909 (E_RNA) where: Base-Base interactions energy: -522.639 where: short stacking energy: -214.201 Base-Backbone interact. energy: -0.957 local terms energy: -180.817956 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -50.442 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: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -940.033035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.033035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.411276 (E_RNA) where: Base-Base interactions energy: -665.880 where: short stacking energy: -301.792 Base-Backbone interact. energy: -0.971 local terms energy: -273.560758 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -56.507 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -79.542 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -924.116582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.116582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.299077 (E_RNA) where: Base-Base interactions energy: -649.205 where: short stacking energy: -281.827 Base-Backbone interact. energy: -1.476 local terms energy: -273.617880 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -70.999 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -893.338725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.338725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.859979 (E_RNA) where: Base-Base interactions energy: -643.503 where: short stacking energy: -274.627 Base-Backbone interact. energy: -1.204 local terms energy: -251.152989 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -71.729 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: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -867.669250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.669250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.917671 (E_RNA) where: Base-Base interactions energy: -621.463 where: short stacking energy: -268.180 Base-Backbone interact. energy: -0.387 local terms energy: -246.067522 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -73.354 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -805.373671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.373671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.402342 (E_RNA) where: Base-Base interactions energy: -580.697 where: short stacking energy: -234.431 Base-Backbone interact. energy: -2.211 local terms energy: -223.494181 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -65.046 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: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -782.577318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.577318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.016211 (E_RNA) where: Base-Base interactions energy: -576.148 where: short stacking energy: -256.502 Base-Backbone interact. energy: -0.354 local terms energy: -206.514902 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -64.069 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: 420 Temperature: 1.285714 Total energy: -739.205863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.205863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.620009 (E_RNA) where: Base-Base interactions energy: -545.082 where: short stacking energy: -231.445 Base-Backbone interact. energy: -0.532 local terms energy: -195.005791 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -58.943 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: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -747.707764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.707764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.693604 (E_RNA) where: Base-Base interactions energy: -531.893 where: short stacking energy: -253.670 Base-Backbone interact. energy: -0.914 local terms energy: -215.886488 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -62.437 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: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -944.430078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.430078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.605912 (E_RNA) where: Base-Base interactions energy: -666.260 where: short stacking energy: -305.693 Base-Backbone interact. energy: -0.613 local terms energy: -277.733642 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -46.351 tors. eta vs tors. theta energy: -78.793 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: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -898.614602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.614602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.747827 (E_RNA) where: Base-Base interactions energy: -631.760 where: short stacking energy: -277.852 Base-Backbone interact. energy: -3.102 local terms energy: -263.886299 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -71.873 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -911.694791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.694791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.010349 (E_RNA) where: Base-Base interactions energy: -645.800 where: short stacking energy: -282.491 Base-Backbone interact. energy: -0.764 local terms energy: -267.446064 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -77.326 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -836.698387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.698387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.271204 (E_RNA) where: Base-Base interactions energy: -593.908 where: short stacking energy: -253.526 Base-Backbone interact. energy: -0.719 local terms energy: -242.643909 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -73.975 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: 421 Temperature: 1.157143 Total energy: -813.501247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.501247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.878459 (E_RNA) where: Base-Base interactions energy: -572.266 where: short stacking energy: -256.752 Base-Backbone interact. energy: 0.416 local terms energy: -243.028265 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -74.408 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -732.525097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.525097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.346687 (E_RNA) where: Base-Base interactions energy: -528.160 where: short stacking energy: -240.686 Base-Backbone interact. energy: -2.139 local terms energy: -204.048174 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -734.467968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.467968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.575728 (E_RNA) where: Base-Base interactions energy: -514.138 where: short stacking energy: -222.158 Base-Backbone interact. energy: -1.899 local terms energy: -219.539183 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -57.507 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: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -729.906045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.906045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.335854 (E_RNA) where: Base-Base interactions energy: -543.718 where: short stacking energy: -236.227 Base-Backbone interact. energy: -0.247 local terms energy: -186.370427 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -60.492 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -924.053831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.053831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.362842 (E_RNA) where: Base-Base interactions energy: -647.667 where: short stacking energy: -295.354 Base-Backbone interact. energy: -1.099 local terms energy: -275.597086 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -78.771 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -913.737559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.737559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.203823 (E_RNA) where: Base-Base interactions energy: -646.811 where: short stacking energy: -279.681 Base-Backbone interact. energy: -1.062 local terms energy: -266.330954 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -58.900 flat angles P-C4'-P energy: -42.573 tors. eta vs tors. theta energy: -71.483 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -905.297019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.297019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.458774 (E_RNA) where: Base-Base interactions energy: -640.324 where: short stacking energy: -272.632 Base-Backbone interact. energy: -0.705 local terms energy: -267.430009 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -77.283 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -830.607501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.607501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.894768 (E_RNA) where: Base-Base interactions energy: -594.692 where: short stacking energy: -258.537 Base-Backbone interact. energy: -0.364 local terms energy: -235.839137 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -805.661920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.661920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.000382 (E_RNA) where: Base-Base interactions energy: -571.118 where: short stacking energy: -249.011 Base-Backbone interact. energy: -3.249 local terms energy: -231.632926 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -68.072 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -754.850144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.850144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.815615 (E_RNA) where: Base-Base interactions energy: -549.499 where: short stacking energy: -233.908 Base-Backbone interact. energy: -0.746 local terms energy: -205.570697 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -59.443 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: 5 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -761.196747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.196747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.440464 (E_RNA) where: Base-Base interactions energy: -539.717 where: short stacking energy: -232.453 Base-Backbone interact. energy: 0.881 local terms energy: -222.604780 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -734.232111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.232111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.672220 (E_RNA) where: Base-Base interactions energy: -517.873 where: short stacking energy: -236.482 Base-Backbone interact. energy: -0.647 local terms energy: -216.151811 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -71.635 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: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -923.670088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.670088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.822206 (E_RNA) where: Base-Base interactions energy: -653.676 where: short stacking energy: -296.004 Base-Backbone interact. energy: -0.149 local terms energy: -269.997104 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -74.735 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -933.845540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.845540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.987413 (E_RNA) where: Base-Base interactions energy: -677.672 where: short stacking energy: -299.738 Base-Backbone interact. energy: -1.659 local terms energy: -254.655927 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -80.080 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: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -889.741188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.741188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.553879 (E_RNA) where: Base-Base interactions energy: -644.828 where: short stacking energy: -272.368 Base-Backbone interact. energy: -1.232 local terms energy: -246.494735 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -77.699 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -826.683227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.683227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.635114 (E_RNA) where: Base-Base interactions energy: -591.410 where: short stacking energy: -251.257 Base-Backbone interact. energy: -0.592 local terms energy: -235.633448 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -62.761 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: 1 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -829.415051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.415051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.510928 (E_RNA) where: Base-Base interactions energy: -585.526 where: short stacking energy: -261.435 Base-Backbone interact. energy: -1.955 local terms energy: -243.029951 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -58.658 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -71.378 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: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -782.421043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.421043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.981116 (E_RNA) where: Base-Base interactions energy: -551.656 where: short stacking energy: -238.864 Base-Backbone interact. energy: -0.489 local terms energy: -230.835557 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -59.365 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: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -762.851068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.851068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.878116 (E_RNA) where: Base-Base interactions energy: -542.405 where: short stacking energy: -231.870 Base-Backbone interact. energy: -1.435 local terms energy: -221.037836 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -63.012 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -728.144355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.144355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.968341 (E_RNA) where: Base-Base interactions energy: -515.310 where: short stacking energy: -223.143 Base-Backbone interact. energy: -0.521 local terms energy: -213.137678 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -947.116830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.116830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.618163 (E_RNA) where: Base-Base interactions energy: -672.189 where: short stacking energy: -291.565 Base-Backbone interact. energy: -1.040 local terms energy: -274.389233 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -75.928 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: 424 Temperature: 0.964286 Total energy: -918.663842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.663842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.095935 (E_RNA) where: Base-Base interactions energy: -637.224 where: short stacking energy: -295.353 Base-Backbone interact. energy: -1.338 local terms energy: -280.533856 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -81.583 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -903.584070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.584070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.686857 (E_RNA) where: Base-Base interactions energy: -639.055 where: short stacking energy: -279.882 Base-Backbone interact. energy: -1.574 local terms energy: -267.058357 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -58.209 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -74.600 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -838.085834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.085834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.855838 (E_RNA) where: Base-Base interactions energy: -586.318 where: short stacking energy: -256.315 Base-Backbone interact. energy: -1.784 local terms energy: -250.754601 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -73.800 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -793.609832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.609832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.791322 (E_RNA) where: Base-Base interactions energy: -562.782 where: short stacking energy: -246.637 Base-Backbone interact. energy: 0.549 local terms energy: -231.558436 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -61.581 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: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -800.928369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.928369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.623838 (E_RNA) where: Base-Base interactions energy: -570.141 where: short stacking energy: -261.687 Base-Backbone interact. energy: -1.313 local terms energy: -230.169205 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -64.967 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -705.289253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.289253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.676007 (E_RNA) where: Base-Base interactions energy: -495.194 where: short stacking energy: -216.004 Base-Backbone interact. energy: -0.642 local terms energy: -210.839457 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -54.915 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -737.887019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.887019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.995899 (E_RNA) where: Base-Base interactions energy: -516.173 where: short stacking energy: -223.944 Base-Backbone interact. energy: -0.880 local terms energy: -222.942364 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -63.351 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: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -942.235159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.235159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.690762 (E_RNA) where: Base-Base interactions energy: -655.822 where: short stacking energy: -294.299 Base-Backbone interact. energy: 0.147 local terms energy: -287.015628 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -82.552 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: 3 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -923.431719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.431719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.648849 (E_RNA) where: Base-Base interactions energy: -656.571 where: short stacking energy: -292.809 Base-Backbone interact. energy: 1.838 local terms energy: -271.915089 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -83.131 Dist. restrs. and SS energy: 3.217 (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: 7 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -888.613028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.613028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.961777 (E_RNA) where: Base-Base interactions energy: -613.642 where: short stacking energy: -279.063 Base-Backbone interact. energy: -0.293 local terms energy: -275.027196 where: bonds (distance) C4'-P energy: -57.799 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -74.699 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -841.604155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.604155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.955749 (E_RNA) where: Base-Base interactions energy: -581.896 where: short stacking energy: -259.956 Base-Backbone interact. energy: 0.012 local terms energy: -260.072550 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -66.527 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: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -806.637526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.637526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.322456 (E_RNA) where: Base-Base interactions energy: -570.710 where: short stacking energy: -244.473 Base-Backbone interact. energy: -0.611 local terms energy: -236.001724 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -58.551 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: 5 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -799.828047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.828047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.204909 (E_RNA) where: Base-Base interactions energy: -565.399 where: short stacking energy: -251.240 Base-Backbone interact. energy: -2.006 local terms energy: -232.799730 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -68.159 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -751.698181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.698181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.497099 (E_RNA) where: Base-Base interactions energy: -522.622 where: short stacking energy: -237.311 Base-Backbone interact. energy: -0.795 local terms energy: -230.080046 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -63.364 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: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -722.021412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.021412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.609223 (E_RNA) where: Base-Base interactions energy: -506.784 where: short stacking energy: -220.377 Base-Backbone interact. energy: -0.590 local terms energy: -215.235986 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -938.248869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.248869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.520875 (E_RNA) where: Base-Base interactions energy: -662.570 where: short stacking energy: -291.014 Base-Backbone interact. energy: -0.957 local terms energy: -274.994421 where: bonds (distance) C4'-P energy: -56.556 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -78.228 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -900.740364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.740364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.060913 (E_RNA) where: Base-Base interactions energy: -651.478 where: short stacking energy: -292.820 Base-Backbone interact. energy: -0.413 local terms energy: -252.169780 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -80.345 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -887.449684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.449684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.140957 (E_RNA) where: Base-Base interactions energy: -618.195 where: short stacking energy: -282.530 Base-Backbone interact. energy: -0.338 local terms energy: -269.607505 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -77.871 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: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -848.470159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.470159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.731676 (E_RNA) where: Base-Base interactions energy: -605.431 where: short stacking energy: -262.293 Base-Backbone interact. energy: -0.789 local terms energy: -242.511654 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -71.224 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -813.388251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.388251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.110267 (E_RNA) where: Base-Base interactions energy: -566.769 where: short stacking energy: -262.548 Base-Backbone interact. energy: -0.459 local terms energy: -246.882271 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -56.112 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -65.922 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: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -794.026137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.026137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.561311 (E_RNA) where: Base-Base interactions energy: -562.677 where: short stacking energy: -244.462 Base-Backbone interact. energy: -1.416 local terms energy: -230.467824 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -72.868 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -741.638889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.638889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.033603 (E_RNA) where: Base-Base interactions energy: -530.827 where: short stacking energy: -236.464 Base-Backbone interact. energy: -0.167 local terms energy: -212.040273 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -62.451 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: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -723.600557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.600557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.494713 (E_RNA) where: Base-Base interactions energy: -521.295 where: short stacking energy: -228.204 Base-Backbone interact. energy: -0.532 local terms energy: -202.667249 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -56.283 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: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -937.644899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.644899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.305087 (E_RNA) where: Base-Base interactions energy: -666.132 where: short stacking energy: -278.759 Base-Backbone interact. energy: -1.172 local terms energy: -271.001365 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -74.171 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -918.776974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.776974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.581789 (E_RNA) where: Base-Base interactions energy: -647.838 where: short stacking energy: -279.568 Base-Backbone interact. energy: -1.219 local terms energy: -272.524571 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -78.300 Dist. restrs. and SS energy: 2.805 (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: 7 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -866.376944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.376944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.662128 (E_RNA) where: Base-Base interactions energy: -603.190 where: short stacking energy: -277.835 Base-Backbone interact. energy: -0.132 local terms energy: -263.340732 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -69.354 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: 4 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -830.781608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.781608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.612317 (E_RNA) where: Base-Base interactions energy: -588.767 where: short stacking energy: -254.211 Base-Backbone interact. energy: -0.062 local terms energy: -242.783768 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -68.333 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -832.834140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.834140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.059946 (E_RNA) where: Base-Base interactions energy: -576.405 where: short stacking energy: -253.620 Base-Backbone interact. energy: -0.888 local terms energy: -255.766167 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -74.958 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -800.782820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.782820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.371815 (E_RNA) where: Base-Base interactions energy: -561.357 where: short stacking energy: -231.868 Base-Backbone interact. energy: -1.822 local terms energy: -238.193277 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -69.567 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -763.113756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.113756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.625118 (E_RNA) where: Base-Base interactions energy: -540.215 where: short stacking energy: -236.968 Base-Backbone interact. energy: -0.173 local terms energy: -224.237192 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -59.074 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: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -670.657889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.657889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.974175 (E_RNA) where: Base-Base interactions energy: -468.110 where: short stacking energy: -209.889 Base-Backbone interact. energy: -0.397 local terms energy: -204.467788 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -55.843 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -945.532940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.532940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.762253 (E_RNA) where: Base-Base interactions energy: -678.453 where: short stacking energy: -291.762 Base-Backbone interact. energy: -0.504 local terms energy: -267.805340 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -77.815 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: 3 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -936.529026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.529026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.349405 (E_RNA) where: Base-Base interactions energy: -648.936 where: short stacking energy: -300.155 Base-Backbone interact. energy: -1.464 local terms energy: -288.949210 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -85.332 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: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -869.150780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.150780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.285250 (E_RNA) where: Base-Base interactions energy: -610.847 where: short stacking energy: -269.014 Base-Backbone interact. energy: -0.469 local terms energy: -257.968509 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -68.189 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -825.189291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.189291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.433457 (E_RNA) where: Base-Base interactions energy: -572.929 where: short stacking energy: -251.792 Base-Backbone interact. energy: -0.163 local terms energy: -253.341039 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -59.922 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -70.301 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: 5 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -814.483421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.483421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.195705 (E_RNA) where: Base-Base interactions energy: -591.879 where: short stacking energy: -269.519 Base-Backbone interact. energy: -0.509 local terms energy: -222.807968 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -68.366 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: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -794.450376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.450376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.965041 (E_RNA) where: Base-Base interactions energy: -564.348 where: short stacking energy: -241.023 Base-Backbone interact. energy: 0.507 local terms energy: -231.124006 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -69.320 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: 2 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -766.708109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.708109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.667699 (E_RNA) where: Base-Base interactions energy: -541.591 where: short stacking energy: -230.708 Base-Backbone interact. energy: -2.168 local terms energy: -224.909234 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -68.261 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -719.759254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.759254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.492681 (E_RNA) where: Base-Base interactions energy: -514.997 where: short stacking energy: -227.515 Base-Backbone interact. energy: -0.452 local terms energy: -205.043828 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -66.857 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: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -943.909476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.909476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.816865 (E_RNA) where: Base-Base interactions energy: -671.283 where: short stacking energy: -295.753 Base-Backbone interact. energy: -0.215 local terms energy: -273.318598 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -60.082 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -75.806 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -926.305006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.305006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.011294 (E_RNA) where: Base-Base interactions energy: -647.135 where: short stacking energy: -291.723 Base-Backbone interact. energy: -0.971 local terms energy: -280.905790 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -81.974 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -909.887131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.887131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.089258 (E_RNA) where: Base-Base interactions energy: -636.456 where: short stacking energy: -289.578 Base-Backbone interact. energy: -0.942 local terms energy: -272.691039 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -78.761 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: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -843.049576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.049576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.472217 (E_RNA) where: Base-Base interactions energy: -611.995 where: short stacking energy: -281.084 Base-Backbone interact. energy: -1.647 local terms energy: -229.829519 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -65.829 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -822.039806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.039806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.324454 (E_RNA) where: Base-Base interactions energy: -589.827 where: short stacking energy: -252.611 Base-Backbone interact. energy: -0.324 local terms energy: -232.172828 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -63.453 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -779.749947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.749947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.765704 (E_RNA) where: Base-Base interactions energy: -564.474 where: short stacking energy: -247.501 Base-Backbone interact. energy: -0.940 local terms energy: -217.351859 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -781.335466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.335466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.992501 (E_RNA) where: Base-Base interactions energy: -540.205 where: short stacking energy: -237.512 Base-Backbone interact. energy: 1.584 local terms energy: -243.371390 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -70.680 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -716.495713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.495713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.551018 (E_RNA) where: Base-Base interactions energy: -505.642 where: short stacking energy: -218.893 Base-Backbone interact. energy: -0.587 local terms energy: -211.321445 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -65.753 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: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -940.859786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.859786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.438528 (E_RNA) where: Base-Base interactions energy: -660.739 where: short stacking energy: -287.121 Base-Backbone interact. energy: -1.049 local terms energy: -281.650003 where: bonds (distance) C4'-P energy: -55.580 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -83.698 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -910.632897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.632897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.860610 (E_RNA) where: Base-Base interactions energy: -643.766 where: short stacking energy: -276.578 Base-Backbone interact. energy: 0.613 local terms energy: -267.707757 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -68.746 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -900.030486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.030486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.192731 (E_RNA) where: Base-Base interactions energy: -628.967 where: short stacking energy: -286.740 Base-Backbone interact. energy: -1.203 local terms energy: -270.023254 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -58.686 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -75.281 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: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -834.084774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.084774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.272483 (E_RNA) where: Base-Base interactions energy: -585.980 where: short stacking energy: -253.126 Base-Backbone interact. energy: -0.933 local terms energy: -247.359761 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -64.268 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -820.915870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.915870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.444679 (E_RNA) where: Base-Base interactions energy: -589.662 where: short stacking energy: -255.105 Base-Backbone interact. energy: -1.179 local terms energy: -231.603441 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -65.655 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -811.934166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.934166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.520855 (E_RNA) where: Base-Base interactions energy: -560.604 where: short stacking energy: -250.688 Base-Backbone interact. energy: -0.368 local terms energy: -251.548818 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -78.442 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -783.898995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.898995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.264948 (E_RNA) where: Base-Base interactions energy: -577.105 where: short stacking energy: -266.988 Base-Backbone interact. energy: -0.594 local terms energy: -206.565714 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -69.906 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -700.967687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.967687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.232568 (E_RNA) where: Base-Base interactions energy: -518.709 where: short stacking energy: -217.824 Base-Backbone interact. energy: 0.875 local terms energy: -184.398438 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -58.256 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -930.836443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.836443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.336331 (E_RNA) where: Base-Base interactions energy: -667.499 where: short stacking energy: -303.330 Base-Backbone interact. energy: -0.818 local terms energy: -265.018966 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -84.316 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -931.666944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.666944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.902627 (E_RNA) where: Base-Base interactions energy: -671.507 where: short stacking energy: -294.062 Base-Backbone interact. energy: -2.078 local terms energy: -258.317655 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -75.660 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -894.808175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.808175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.990108 (E_RNA) where: Base-Base interactions energy: -621.460 where: short stacking energy: -279.316 Base-Backbone interact. energy: -0.989 local terms energy: -272.540739 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -76.080 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: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -813.241977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.241977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.786566 (E_RNA) where: Base-Base interactions energy: -588.176 where: short stacking energy: -258.506 Base-Backbone interact. energy: -1.343 local terms energy: -224.268058 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -60.088 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: 2 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -820.618035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.618035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.539787 (E_RNA) where: Base-Base interactions energy: -586.577 where: short stacking energy: -250.725 Base-Backbone interact. energy: -1.462 local terms energy: -234.500799 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -66.003 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: 431 Temperature: 1.221429 Total energy: -811.590191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.590191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.062444 (E_RNA) where: Base-Base interactions energy: -581.634 where: short stacking energy: -262.690 Base-Backbone interact. energy: -2.069 local terms energy: -228.360039 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -71.680 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -775.773700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.773700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.993032 (E_RNA) where: Base-Base interactions energy: -546.058 where: short stacking energy: -258.504 Base-Backbone interact. energy: 0.415 local terms energy: -231.349406 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -73.045 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: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -713.425530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.425530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.921816 (E_RNA) where: Base-Base interactions energy: -508.729 where: short stacking energy: -215.615 Base-Backbone interact. energy: -1.538 local terms energy: -203.655049 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -54.213 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: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -940.700736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.700736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.054819 (E_RNA) where: Base-Base interactions energy: -665.913 where: short stacking energy: -292.864 Base-Backbone interact. energy: -1.140 local terms energy: -274.002131 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -62.230 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -79.075 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -898.246836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.246836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.726103 (E_RNA) where: Base-Base interactions energy: -646.969 where: short stacking energy: -285.034 Base-Backbone interact. energy: -0.747 local terms energy: -253.009851 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -82.274 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -888.040172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.040172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.451958 (E_RNA) where: Base-Base interactions energy: -616.626 where: short stacking energy: -280.502 Base-Backbone interact. energy: -0.953 local terms energy: -270.873758 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -63.054 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -73.364 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: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -811.258449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.258449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.838698 (E_RNA) where: Base-Base interactions energy: -581.593 where: short stacking energy: -258.479 Base-Backbone interact. energy: -1.345 local terms energy: -228.900210 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -61.011 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: 1 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -844.488162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.488162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.954903 (E_RNA) where: Base-Base interactions energy: -597.145 where: short stacking energy: -268.546 Base-Backbone interact. energy: -3.027 local terms energy: -244.782898 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -70.188 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -830.650758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.650758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.489165 (E_RNA) where: Base-Base interactions energy: -589.543 where: short stacking energy: -256.005 Base-Backbone interact. energy: -2.526 local terms energy: -240.420233 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -72.865 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: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -781.584010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.584010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.454473 (E_RNA) where: Base-Base interactions energy: -556.681 where: short stacking energy: -254.090 Base-Backbone interact. energy: 1.937 local terms energy: -227.710981 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -66.350 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: 432 Temperature: 1.350000 Total energy: -670.019226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.019226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.140580 (E_RNA) where: Base-Base interactions energy: -480.272 where: short stacking energy: -211.485 Base-Backbone interact. energy: -1.222 local terms energy: -195.645996 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: 7.121 (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: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -928.364169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.364169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.750341 (E_RNA) where: Base-Base interactions energy: -662.697 where: short stacking energy: -289.972 Base-Backbone interact. energy: -2.301 local terms energy: -263.752408 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -74.197 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: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -936.181645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.181645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.786641 (E_RNA) where: Base-Base interactions energy: -671.254 where: short stacking energy: -306.815 Base-Backbone interact. energy: -0.703 local terms energy: -266.829022 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -80.404 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -894.271673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.271673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.596193 (E_RNA) where: Base-Base interactions energy: -641.632 where: short stacking energy: -293.425 Base-Backbone interact. energy: 0.316 local terms energy: -253.280345 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -74.864 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -846.480409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.480409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.913855 (E_RNA) where: Base-Base interactions energy: -603.633 where: short stacking energy: -265.721 Base-Backbone interact. energy: -1.271 local terms energy: -242.009572 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -73.942 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -811.958199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.958199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.165750 (E_RNA) where: Base-Base interactions energy: -573.432 where: short stacking energy: -252.656 Base-Backbone interact. energy: 0.484 local terms energy: -239.218035 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -61.443 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: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -816.629996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.629996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.090715 (E_RNA) where: Base-Base interactions energy: -577.576 where: short stacking energy: -245.522 Base-Backbone interact. energy: -1.244 local terms energy: -239.270358 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -64.698 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -790.594493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.594493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.320122 (E_RNA) where: Base-Base interactions energy: -565.581 where: short stacking energy: -243.597 Base-Backbone interact. energy: -0.639 local terms energy: -225.100964 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -67.962 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: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -683.561484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.561484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.136111 (E_RNA) where: Base-Base interactions energy: -474.884 where: short stacking energy: -206.209 Base-Backbone interact. energy: -0.641 local terms energy: -211.610936 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -56.117 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -939.659318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.659318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.960443 (E_RNA) where: Base-Base interactions energy: -663.991 where: short stacking energy: -285.875 Base-Backbone interact. energy: -1.609 local terms energy: -274.360201 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -61.684 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -80.908 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: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -928.734666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.734666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.062096 (E_RNA) where: Base-Base interactions energy: -657.034 where: short stacking energy: -293.002 Base-Backbone interact. energy: -3.453 local terms energy: -271.574360 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -83.752 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -894.479589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.479589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.712513 (E_RNA) where: Base-Base interactions energy: -648.478 where: short stacking energy: -301.312 Base-Backbone interact. energy: -0.925 local terms energy: -245.309174 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -73.699 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -867.888094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.888094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.094638 (E_RNA) where: Base-Base interactions energy: -620.513 where: short stacking energy: -279.905 Base-Backbone interact. energy: -0.457 local terms energy: -247.124272 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -75.880 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -818.842041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.842041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.321614 (E_RNA) where: Base-Base interactions energy: -591.178 where: short stacking energy: -256.534 Base-Backbone interact. energy: -1.008 local terms energy: -227.135563 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -57.785 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -798.889584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.889584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.529687 (E_RNA) where: Base-Base interactions energy: -555.617 where: short stacking energy: -234.918 Base-Backbone interact. energy: -0.468 local terms energy: -243.444757 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -72.037 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -771.559620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.559620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.512727 (E_RNA) where: Base-Base interactions energy: -549.027 where: short stacking energy: -247.639 Base-Backbone interact. energy: -0.835 local terms energy: -222.650470 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -69.947 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -718.886991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.886991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.978599 (E_RNA) where: Base-Base interactions energy: -516.744 where: short stacking energy: -220.692 Base-Backbone interact. energy: -0.503 local terms energy: -202.731020 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -53.994 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -941.759538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.759538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.610872 (E_RNA) where: Base-Base interactions energy: -675.393 where: short stacking energy: -289.018 Base-Backbone interact. energy: -1.998 local terms energy: -265.219686 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -75.208 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: 3 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -912.911373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.911373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.003052 (E_RNA) where: Base-Base interactions energy: -644.919 where: short stacking energy: -278.756 Base-Backbone interact. energy: -3.155 local terms energy: -266.929388 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -79.149 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -908.254397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.254397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.564502 (E_RNA) where: Base-Base interactions energy: -640.961 where: short stacking energy: -300.995 Base-Backbone interact. energy: -0.349 local terms energy: -267.254225 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -70.006 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: 1 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -861.576401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.576401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.798843 (E_RNA) where: Base-Base interactions energy: -603.323 where: short stacking energy: -279.417 Base-Backbone interact. energy: -0.054 local terms energy: -258.422038 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -73.604 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: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -805.243189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.243189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.900552 (E_RNA) where: Base-Base interactions energy: -566.001 where: short stacking energy: -254.693 Base-Backbone interact. energy: -0.473 local terms energy: -239.426552 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -774.195703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.195703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.173433 (E_RNA) where: Base-Base interactions energy: -540.593 where: short stacking energy: -240.228 Base-Backbone interact. energy: 0.383 local terms energy: -235.963086 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -61.097 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: 435 Temperature: 1.285714 Total energy: -789.767542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.767542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.096326 (E_RNA) where: Base-Base interactions energy: -559.657 where: short stacking energy: -242.122 Base-Backbone interact. energy: -1.038 local terms energy: -230.401984 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -67.562 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -709.497187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.497187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.389890 (E_RNA) where: Base-Base interactions energy: -516.640 where: short stacking energy: -227.242 Base-Backbone interact. energy: 0.522 local terms energy: -195.271848 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -57.829 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -957.339854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.339854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.891692 (E_RNA) where: Base-Base interactions energy: -669.934 where: short stacking energy: -273.108 Base-Backbone interact. energy: -1.200 local terms energy: -286.756990 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -61.216 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -77.038 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: 3 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -892.245951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.245951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.995972 (E_RNA) where: Base-Base interactions energy: -639.482 where: short stacking energy: -273.876 Base-Backbone interact. energy: -0.521 local terms energy: -254.993161 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -57.125 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -74.603 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: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -891.542857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.542857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.450913 (E_RNA) where: Base-Base interactions energy: -639.465 where: short stacking energy: -300.328 Base-Backbone interact. energy: -0.387 local terms energy: -252.599023 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -79.128 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -844.406582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.406582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.745317 (E_RNA) where: Base-Base interactions energy: -614.802 where: short stacking energy: -279.180 Base-Backbone interact. energy: -0.609 local terms energy: -229.333586 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -70.659 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -814.020542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.020542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.570707 (E_RNA) where: Base-Base interactions energy: -566.469 where: short stacking energy: -257.655 Base-Backbone interact. energy: -1.775 local terms energy: -246.326338 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -68.811 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: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -766.631844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.631844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.864388 (E_RNA) where: Base-Base interactions energy: -541.139 where: short stacking energy: -243.977 Base-Backbone interact. energy: -0.700 local terms energy: -225.024746 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -61.105 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -769.483638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.483638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.343872 (E_RNA) where: Base-Base interactions energy: -547.827 where: short stacking energy: -225.969 Base-Backbone interact. energy: 0.756 local terms energy: -223.273223 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -59.983 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: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -690.635632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.635632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.208960 (E_RNA) where: Base-Base interactions energy: -481.961 where: short stacking energy: -210.379 Base-Backbone interact. energy: -1.087 local terms energy: -210.161261 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -54.531 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -945.247342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.247342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.418996 (E_RNA) where: Base-Base interactions energy: -668.521 where: short stacking energy: -291.700 Base-Backbone interact. energy: -2.198 local terms energy: -274.699397 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -58.358 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -78.291 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -929.947922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.947922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.399762 (E_RNA) where: Base-Base interactions energy: -646.732 where: short stacking energy: -305.310 Base-Backbone interact. energy: -0.736 local terms energy: -282.931676 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -50.036 tors. eta vs tors. theta energy: -78.323 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -890.265741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.265741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.519586 (E_RNA) where: Base-Base interactions energy: -631.862 where: short stacking energy: -270.135 Base-Backbone interact. energy: -1.513 local terms energy: -260.143863 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -77.968 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -855.867462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.867462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.610856 (E_RNA) where: Base-Base interactions energy: -601.772 where: short stacking energy: -279.270 Base-Backbone interact. energy: -0.667 local terms energy: -254.171229 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -75.152 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: 5 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -836.102499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.102499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.472877 (E_RNA) where: Base-Base interactions energy: -588.124 where: short stacking energy: -260.838 Base-Backbone interact. energy: -1.661 local terms energy: -246.688496 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -69.132 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: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -801.544950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.544950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.792935 (E_RNA) where: Base-Base interactions energy: -566.805 where: short stacking energy: -254.916 Base-Backbone interact. energy: -1.810 local terms energy: -234.178485 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -66.175 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -745.590614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.590614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.522000 (E_RNA) where: Base-Base interactions energy: -521.640 where: short stacking energy: -245.081 Base-Backbone interact. energy: 1.554 local terms energy: -226.435586 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -672.948343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.948343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.301279 (E_RNA) where: Base-Base interactions energy: -472.091 where: short stacking energy: -213.668 Base-Backbone interact. energy: -0.704 local terms energy: -202.506863 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -56.367 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -962.612963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.612963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.644338 (E_RNA) where: Base-Base interactions energy: -689.462 where: short stacking energy: -304.695 Base-Backbone interact. energy: -1.670 local terms energy: -271.511447 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -80.202 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -897.512171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.512171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.672886 (E_RNA) where: Base-Base interactions energy: -632.547 where: short stacking energy: -275.955 Base-Backbone interact. energy: -0.747 local terms energy: -264.379343 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -74.536 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: 3 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -939.002989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.002989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.314530 (E_RNA) where: Base-Base interactions energy: -660.237 where: short stacking energy: -296.312 Base-Backbone interact. energy: -2.106 local terms energy: -279.971115 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -88.125 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: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -865.314285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.314285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.688141 (E_RNA) where: Base-Base interactions energy: -622.766 where: short stacking energy: -284.100 Base-Backbone interact. energy: -1.855 local terms energy: -241.067900 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -66.797 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: 5 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -838.867218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.867218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.068923 (E_RNA) where: Base-Base interactions energy: -585.970 where: short stacking energy: -274.663 Base-Backbone interact. energy: -1.841 local terms energy: -251.257973 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -70.290 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: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -799.141494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.141494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.346824 (E_RNA) where: Base-Base interactions energy: -575.873 where: short stacking energy: -240.200 Base-Backbone interact. energy: -0.580 local terms energy: -223.893053 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -59.675 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: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -753.022784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.022784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.724100 (E_RNA) where: Base-Base interactions energy: -519.649 where: short stacking energy: -239.703 Base-Backbone interact. energy: 0.348 local terms energy: -234.423170 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -59.538 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: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -649.367904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.367904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.912843 (E_RNA) where: Base-Base interactions energy: -470.348 where: short stacking energy: -211.436 Base-Backbone interact. energy: -0.645 local terms energy: -182.919677 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 4.545 (S_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: 439 Temperature: 0.900000 Total energy: -948.167435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.167435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.318052 (E_RNA) where: Base-Base interactions energy: -671.940 where: short stacking energy: -295.495 Base-Backbone interact. energy: -0.836 local terms energy: -275.542402 where: bonds (distance) C4'-P energy: -54.345 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -74.885 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -922.234064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.234064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.664080 (E_RNA) where: Base-Base interactions energy: -645.380 where: short stacking energy: -289.052 Base-Backbone interact. energy: -2.141 local terms energy: -275.142375 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -72.003 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: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -905.670137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.670137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.150334 (E_RNA) where: Base-Base interactions energy: -637.033 where: short stacking energy: -280.221 Base-Backbone interact. energy: -1.512 local terms energy: -269.604673 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -80.353 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -839.664641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.664641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.036399 (E_RNA) where: Base-Base interactions energy: -588.577 where: short stacking energy: -264.163 Base-Backbone interact. energy: -0.351 local terms energy: -251.108211 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -70.833 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: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -838.791339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.791339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.248958 (E_RNA) where: Base-Base interactions energy: -586.847 where: short stacking energy: -264.781 Base-Backbone interact. energy: -0.918 local terms energy: -251.484466 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -65.171 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: 2 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -811.504827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.504827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.846886 (E_RNA) where: Base-Base interactions energy: -582.252 where: short stacking energy: -249.834 Base-Backbone interact. energy: -0.347 local terms energy: -231.248158 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -785.379490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.379490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.067802 (E_RNA) where: Base-Base interactions energy: -552.029 where: short stacking energy: -242.335 Base-Backbone interact. energy: -0.332 local terms energy: -233.707341 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -66.101 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -658.874934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.874934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.585459 (E_RNA) where: Base-Base interactions energy: -460.072 where: short stacking energy: -192.399 Base-Backbone interact. energy: 0.089 local terms energy: -202.602333 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -56.202 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -948.202475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.202475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.665697 (E_RNA) where: Base-Base interactions energy: -669.353 where: short stacking energy: -297.290 Base-Backbone interact. energy: -1.774 local terms energy: -277.539216 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -76.390 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -917.581196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.581196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.831647 (E_RNA) where: Base-Base interactions energy: -638.865 where: short stacking energy: -279.841 Base-Backbone interact. energy: -0.882 local terms energy: -278.084737 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -893.655827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.655827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.847709 (E_RNA) where: Base-Base interactions energy: -641.794 where: short stacking energy: -280.031 Base-Backbone interact. energy: -0.729 local terms energy: -253.325417 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -72.279 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -834.171540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.171540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.459869 (E_RNA) where: Base-Base interactions energy: -591.579 where: short stacking energy: -260.851 Base-Backbone interact. energy: 0.690 local terms energy: -243.570919 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -71.215 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -853.305563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.305563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.902534 (E_RNA) where: Base-Base interactions energy: -603.426 where: short stacking energy: -271.902 Base-Backbone interact. energy: -0.881 local terms energy: -249.596097 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -75.151 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: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -812.141717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.141717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.033447 (E_RNA) where: Base-Base interactions energy: -575.064 where: short stacking energy: -253.532 Base-Backbone interact. energy: -0.263 local terms energy: -237.706386 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -67.768 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: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -768.115788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.115788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.051186 (E_RNA) where: Base-Base interactions energy: -538.391 where: short stacking energy: -254.562 Base-Backbone interact. energy: 1.598 local terms energy: -232.259145 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -68.441 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: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -685.537181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.537181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.011581 (E_RNA) where: Base-Base interactions energy: -495.362 where: short stacking energy: -224.125 Base-Backbone interact. energy: -0.642 local terms energy: -191.007593 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -52.056 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: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -956.706006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.706006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.943964 (E_RNA) where: Base-Base interactions energy: -687.883 where: short stacking energy: -302.519 Base-Backbone interact. energy: -2.206 local terms energy: -266.854899 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -79.977 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: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -911.412910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.412910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.655496 (E_RNA) where: Base-Base interactions energy: -638.173 where: short stacking energy: -280.858 Base-Backbone interact. energy: -0.089 local terms energy: -273.393682 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -74.857 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -897.823670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.823670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.586123 (E_RNA) where: Base-Base interactions energy: -647.537 where: short stacking energy: -271.092 Base-Backbone interact. energy: 0.304 local terms energy: -254.353865 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -71.445 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: 1 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -867.839131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.839131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.363341 (E_RNA) where: Base-Base interactions energy: -614.922 where: short stacking energy: -277.251 Base-Backbone interact. energy: -0.382 local terms energy: -253.059328 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -74.270 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: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -805.004309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.004309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.075172 (E_RNA) where: Base-Base interactions energy: -569.604 where: short stacking energy: -254.818 Base-Backbone interact. energy: 1.060 local terms energy: -237.532013 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -68.428 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: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -797.093425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.093425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.693517 (E_RNA) where: Base-Base interactions energy: -572.995 where: short stacking energy: -221.203 Base-Backbone interact. energy: 0.939 local terms energy: -226.637151 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -55.952 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: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -727.734548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.734548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.593805 (E_RNA) where: Base-Base interactions energy: -502.766 where: short stacking energy: -216.013 Base-Backbone interact. energy: -0.021 local terms energy: -225.806983 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -58.040 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: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -676.733979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.733979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.389454 (E_RNA) where: Base-Base interactions energy: -485.960 where: short stacking energy: -217.445 Base-Backbone interact. energy: -0.944 local terms energy: -192.485527 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -51.874 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: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -930.625525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.625525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.717116 (E_RNA) where: Base-Base interactions energy: -675.853 where: short stacking energy: -295.299 Base-Backbone interact. energy: -1.301 local terms energy: -253.562905 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -76.157 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -894.184711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.184711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.269384 (E_RNA) where: Base-Base interactions energy: -620.952 where: short stacking energy: -265.086 Base-Backbone interact. energy: -1.731 local terms energy: -271.586570 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -61.391 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: 0.085 (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: 1 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -898.453439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.453439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.925029 (E_RNA) where: Base-Base interactions energy: -641.674 where: short stacking energy: -284.281 Base-Backbone interact. energy: -0.710 local terms energy: -256.541390 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -76.531 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -864.376208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.376208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.333699 (E_RNA) where: Base-Base interactions energy: -632.962 where: short stacking energy: -259.008 Base-Backbone interact. energy: -0.576 local terms energy: -233.795079 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -70.050 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -818.629377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.629377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.500105 (E_RNA) where: Base-Base interactions energy: -589.188 where: short stacking energy: -258.248 Base-Backbone interact. energy: -0.913 local terms energy: -230.399955 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -68.304 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: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -816.001165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.001165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.503229 (E_RNA) where: Base-Base interactions energy: -570.912 where: short stacking energy: -231.840 Base-Backbone interact. energy: -1.168 local terms energy: -245.422796 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -67.565 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -758.080288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.080288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.097179 (E_RNA) where: Base-Base interactions energy: -539.543 where: short stacking energy: -236.435 Base-Backbone interact. energy: -0.372 local terms energy: -220.181829 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -54.648 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -690.856249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.856249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.877665 (E_RNA) where: Base-Base interactions energy: -496.522 where: short stacking energy: -226.645 Base-Backbone interact. energy: -0.473 local terms energy: -196.882428 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -961.732764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.732764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.284238 (E_RNA) where: Base-Base interactions energy: -668.484 where: short stacking energy: -300.916 Base-Backbone interact. energy: -1.681 local terms energy: -292.119156 where: bonds (distance) C4'-P energy: -56.794 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -64.095 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -78.422 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: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -905.787743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.787743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.259204 (E_RNA) where: Base-Base interactions energy: -648.929 where: short stacking energy: -302.477 Base-Backbone interact. energy: -0.263 local terms energy: -257.066607 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -78.436 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: 7 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -865.065679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.065679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.442782 (E_RNA) where: Base-Base interactions energy: -609.241 where: short stacking energy: -267.588 Base-Backbone interact. energy: -1.316 local terms energy: -254.886705 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -68.365 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: 3 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -874.548955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.548955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.708505 (E_RNA) where: Base-Base interactions energy: -614.965 where: short stacking energy: -262.930 Base-Backbone interact. energy: -0.555 local terms energy: -263.188966 where: bonds (distance) C4'-P energy: -56.658 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -70.512 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -827.747079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.747079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.360060 (E_RNA) where: Base-Base interactions energy: -587.845 where: short stacking energy: -261.831 Base-Backbone interact. energy: -0.885 local terms energy: -239.629957 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -68.314 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: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -755.214639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.214639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.354820 (E_RNA) where: Base-Base interactions energy: -526.999 where: short stacking energy: -227.144 Base-Backbone interact. energy: -0.234 local terms energy: -230.121436 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -60.450 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -784.802852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.802852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.350501 (E_RNA) where: Base-Base interactions energy: -559.589 where: short stacking energy: -252.715 Base-Backbone interact. energy: -0.611 local terms energy: -226.149849 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -69.031 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: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -733.944466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.944466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.675412 (E_RNA) where: Base-Base interactions energy: -518.893 where: short stacking energy: -234.053 Base-Backbone interact. energy: 1.266 local terms energy: -218.047926 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -57.594 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -936.998401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.998401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.608512 (E_RNA) where: Base-Base interactions energy: -653.560 where: short stacking energy: -292.559 Base-Backbone interact. energy: -1.980 local terms energy: -282.068701 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -78.440 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -925.143985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.143985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.259194 (E_RNA) where: Base-Base interactions energy: -651.422 where: short stacking energy: -279.943 Base-Backbone interact. energy: -0.953 local terms energy: -272.883679 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -79.469 Dist. restrs. and SS energy: 0.115 (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: 3 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -865.275591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.275591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.108556 (E_RNA) where: Base-Base interactions energy: -607.143 where: short stacking energy: -275.261 Base-Backbone interact. energy: -0.101 local terms energy: -261.864120 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -71.939 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -844.837695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.837695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.390018 (E_RNA) where: Base-Base interactions energy: -626.596 where: short stacking energy: -270.722 Base-Backbone interact. energy: -1.202 local terms energy: -217.591732 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -65.927 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: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -835.765370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.765370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.143138 (E_RNA) where: Base-Base interactions energy: -594.983 where: short stacking energy: -265.316 Base-Backbone interact. energy: 0.916 local terms energy: -242.075954 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -67.216 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -807.120070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.120070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.880734 (E_RNA) where: Base-Base interactions energy: -573.614 where: short stacking energy: -257.976 Base-Backbone interact. energy: 2.413 local terms energy: -236.679676 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -67.980 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -756.769182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.769182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.529720 (E_RNA) where: Base-Base interactions energy: -538.172 where: short stacking energy: -227.664 Base-Backbone interact. energy: -1.024 local terms energy: -218.333122 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -64.587 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -779.168828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.168828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.625989 (E_RNA) where: Base-Base interactions energy: -551.094 where: short stacking energy: -260.325 Base-Backbone interact. energy: -0.930 local terms energy: -229.602610 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -72.897 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -939.962688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.962688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.329099 (E_RNA) where: Base-Base interactions energy: -666.171 where: short stacking energy: -298.440 Base-Backbone interact. energy: -1.360 local terms energy: -272.797550 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -78.268 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -914.147830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.147830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.717467 (E_RNA) where: Base-Base interactions energy: -642.009 where: short stacking energy: -290.810 Base-Backbone interact. energy: -2.205 local terms energy: -270.503346 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -74.535 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: 3 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -911.320725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.320725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.700939 (E_RNA) where: Base-Base interactions energy: -648.635 where: short stacking energy: -287.997 Base-Backbone interact. energy: -1.056 local terms energy: -265.009391 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -76.781 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -849.424408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.424408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.028153 (E_RNA) where: Base-Base interactions energy: -597.446 where: short stacking energy: -261.816 Base-Backbone interact. energy: -0.423 local terms energy: -252.159888 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -70.910 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -824.276215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.276215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.505472 (E_RNA) where: Base-Base interactions energy: -587.886 where: short stacking energy: -251.914 Base-Backbone interact. energy: -1.019 local terms energy: -235.600322 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -65.242 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: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -777.957020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.957020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.328876 (E_RNA) where: Base-Base interactions energy: -550.678 where: short stacking energy: -237.178 Base-Backbone interact. energy: 0.687 local terms energy: -230.337090 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -755.966356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.966356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.250250 (E_RNA) where: Base-Base interactions energy: -538.646 where: short stacking energy: -230.947 Base-Backbone interact. energy: -0.164 local terms energy: -218.440350 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -64.322 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: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -748.212166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.212166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.039152 (E_RNA) where: Base-Base interactions energy: -541.580 where: short stacking energy: -237.615 Base-Backbone interact. energy: 1.130 local terms energy: -212.589180 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -65.679 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -958.456279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.456279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.050266 (E_RNA) where: Base-Base interactions energy: -674.598 where: short stacking energy: -295.500 Base-Backbone interact. energy: -0.000 local terms energy: -285.451917 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -77.308 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -900.090639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.090639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.527194 (E_RNA) where: Base-Base interactions energy: -640.128 where: short stacking energy: -299.144 Base-Backbone interact. energy: -0.476 local terms energy: -259.923389 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -80.094 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -873.014703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.014703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.563348 (E_RNA) where: Base-Base interactions energy: -614.693 where: short stacking energy: -275.100 Base-Backbone interact. energy: 1.868 local terms energy: -262.737746 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -73.614 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -850.589920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.589920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.834323 (E_RNA) where: Base-Base interactions energy: -618.235 where: short stacking energy: -271.844 Base-Backbone interact. energy: -0.240 local terms energy: -232.359223 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -69.636 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -815.324814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.324814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.080453 (E_RNA) where: Base-Base interactions energy: -579.821 where: short stacking energy: -244.061 Base-Backbone interact. energy: -0.564 local terms energy: -235.695797 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -66.039 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: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -786.532460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.532460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.164836 (E_RNA) where: Base-Base interactions energy: -570.534 where: short stacking energy: -245.254 Base-Backbone interact. energy: -0.738 local terms energy: -215.893050 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -64.802 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -753.357538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.357538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.822075 (E_RNA) where: Base-Base interactions energy: -540.623 where: short stacking energy: -223.692 Base-Backbone interact. energy: -0.128 local terms energy: -215.070688 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -730.341414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.341414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.627871 (E_RNA) where: Base-Base interactions energy: -511.528 where: short stacking energy: -218.679 Base-Backbone interact. energy: -1.254 local terms energy: -218.845485 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -57.044 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: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -954.789600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.789600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.083573 (E_RNA) where: Base-Base interactions energy: -681.032 where: short stacking energy: -300.818 Base-Backbone interact. energy: 2.775 local terms energy: -276.826528 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -59.580 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -76.921 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -924.593905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.593905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.817898 (E_RNA) where: Base-Base interactions energy: -653.745 where: short stacking energy: -301.286 Base-Backbone interact. energy: -1.001 local terms energy: -270.071718 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -56.507 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -74.348 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: 447 Temperature: 1.028571 Total energy: -893.358440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.358440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.007450 (E_RNA) where: Base-Base interactions energy: -634.792 where: short stacking energy: -283.189 Base-Backbone interact. energy: -0.282 local terms energy: -260.934027 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -75.780 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -855.093966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.093966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.247256 (E_RNA) where: Base-Base interactions energy: -614.124 where: short stacking energy: -266.492 Base-Backbone interact. energy: -0.987 local terms energy: -240.136119 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -71.268 Dist. restrs. and SS energy: 0.153 (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: 5 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -833.987272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.987272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.679395 (E_RNA) where: Base-Base interactions energy: -578.619 where: short stacking energy: -240.740 Base-Backbone interact. energy: -2.160 local terms energy: -253.900986 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -69.553 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -799.452877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.452877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.027941 (E_RNA) where: Base-Base interactions energy: -579.320 where: short stacking energy: -247.955 Base-Backbone interact. energy: 1.663 local terms energy: -222.370830 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -65.503 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: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -774.293948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.293948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.041464 (E_RNA) where: Base-Base interactions energy: -559.914 where: short stacking energy: -259.822 Base-Backbone interact. energy: 0.722 local terms energy: -217.849732 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -68.303 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -742.754010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.754010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.269832 (E_RNA) where: Base-Base interactions energy: -544.146 where: short stacking energy: -228.611 Base-Backbone interact. energy: -0.831 local terms energy: -198.292977 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -60.311 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -960.205478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.205478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.699459 (E_RNA) where: Base-Base interactions energy: -688.474 where: short stacking energy: -299.391 Base-Backbone interact. energy: -0.213 local terms energy: -272.012910 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -79.170 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -911.553865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.553865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.176906 (E_RNA) where: Base-Base interactions energy: -655.778 where: short stacking energy: -303.146 Base-Backbone interact. energy: -0.165 local terms energy: -256.233617 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -55.053 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -79.108 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -878.312681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.312681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.736051 (E_RNA) where: Base-Base interactions energy: -620.867 where: short stacking energy: -278.256 Base-Backbone interact. energy: -1.859 local terms energy: -259.009710 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -79.532 Dist. restrs. and SS energy: 3.423 (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: 7 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -849.037726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.037726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.647882 (E_RNA) where: Base-Base interactions energy: -603.636 where: short stacking energy: -256.969 Base-Backbone interact. energy: -1.926 local terms energy: -244.085770 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -74.256 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -844.641267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.641267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.848621 (E_RNA) where: Base-Base interactions energy: -586.542 where: short stacking energy: -252.933 Base-Backbone interact. energy: -0.975 local terms energy: -257.331823 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -75.923 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -815.646797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.646797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.830481 (E_RNA) where: Base-Base interactions energy: -576.568 where: short stacking energy: -256.235 Base-Backbone interact. energy: -0.851 local terms energy: -239.411403 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -70.312 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: 2 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -793.042120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.042120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.720284 (E_RNA) where: Base-Base interactions energy: -569.951 where: short stacking energy: -259.272 Base-Backbone interact. energy: -0.067 local terms energy: -226.701440 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -72.848 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -717.508816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.508816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.501376 (E_RNA) where: Base-Base interactions energy: -523.200 where: short stacking energy: -206.877 Base-Backbone interact. energy: -0.513 local terms energy: -194.788633 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -59.310 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: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -970.714876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.714876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.111555 (E_RNA) where: Base-Base interactions energy: -702.491 where: short stacking energy: -310.426 Base-Backbone interact. energy: -1.597 local terms energy: -267.023973 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -81.077 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -914.263016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.263016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.832709 (E_RNA) where: Base-Base interactions energy: -635.240 where: short stacking energy: -287.308 Base-Backbone interact. energy: -0.304 local terms energy: -279.289355 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -59.318 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -81.900 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: 3 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -870.609335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.609335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.179005 (E_RNA) where: Base-Base interactions energy: -622.321 where: short stacking energy: -283.370 Base-Backbone interact. energy: 0.751 local terms energy: -252.609241 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -74.112 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -859.654270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.654270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.805468 (E_RNA) where: Base-Base interactions energy: -624.565 where: short stacking energy: -264.290 Base-Backbone interact. energy: 0.077 local terms energy: -235.317182 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -69.616 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -847.329591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.329591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.651430 (E_RNA) where: Base-Base interactions energy: -601.828 where: short stacking energy: -260.384 Base-Backbone interact. energy: 0.912 local terms energy: -246.735233 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -74.781 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -803.028367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.028367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.885841 (E_RNA) where: Base-Base interactions energy: -578.626 where: short stacking energy: -248.969 Base-Backbone interact. energy: 0.935 local terms energy: -228.194600 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -65.739 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -776.414807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.414807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.959976 (E_RNA) where: Base-Base interactions energy: -560.804 where: short stacking energy: -241.615 Base-Backbone interact. energy: -0.529 local terms energy: -215.626756 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -59.365 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: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -701.337658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.337658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.281914 (E_RNA) where: Base-Base interactions energy: -500.281 where: short stacking energy: -223.345 Base-Backbone interact. energy: 0.794 local terms energy: -203.795040 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -956.275650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.275650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.618936 (E_RNA) where: Base-Base interactions energy: -669.257 where: short stacking energy: -301.553 Base-Backbone interact. energy: -1.623 local terms energy: -285.739689 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -78.823 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -914.769308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.769308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.062296 (E_RNA) where: Base-Base interactions energy: -644.480 where: short stacking energy: -287.415 Base-Backbone interact. energy: -1.563 local terms energy: -269.019539 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -77.954 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -862.102065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.102065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.675277 (E_RNA) where: Base-Base interactions energy: -613.309 where: short stacking energy: -268.862 Base-Backbone interact. energy: -0.589 local terms energy: -251.777353 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -71.360 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -858.387467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.387467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.717388 (E_RNA) where: Base-Base interactions energy: -611.116 where: short stacking energy: -266.837 Base-Backbone interact. energy: -1.395 local terms energy: -246.206268 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -66.755 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -823.666044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.666044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.074268 (E_RNA) where: Base-Base interactions energy: -592.531 where: short stacking energy: -255.231 Base-Backbone interact. energy: -0.654 local terms energy: -230.889393 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -63.693 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: 2 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -798.004316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.004316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.484473 (E_RNA) where: Base-Base interactions energy: -570.118 where: short stacking energy: -246.477 Base-Backbone interact. energy: -0.973 local terms energy: -229.393533 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -67.145 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -792.380334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.380334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.999278 (E_RNA) where: Base-Base interactions energy: -574.396 where: short stacking energy: -250.722 Base-Backbone interact. energy: -0.727 local terms energy: -217.876694 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -71.075 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -715.911226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.911226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.713621 (E_RNA) where: Base-Base interactions energy: -497.565 where: short stacking energy: -214.943 Base-Backbone interact. energy: -0.355 local terms energy: -218.794190 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -54.606 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: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -963.192702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.192702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.707672 (E_RNA) where: Base-Base interactions energy: -688.466 where: short stacking energy: -306.318 Base-Backbone interact. energy: -1.141 local terms energy: -274.100966 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -81.257 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: 1 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -927.967234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.967234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.475732 (E_RNA) where: Base-Base interactions energy: -659.753 where: short stacking energy: -300.239 Base-Backbone interact. energy: -2.098 local terms energy: -266.624623 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -82.838 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -859.363448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.363448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.296975 (E_RNA) where: Base-Base interactions energy: -601.495 where: short stacking energy: -278.201 Base-Backbone interact. energy: -0.415 local terms energy: -262.386868 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -75.804 Dist. restrs. and SS energy: 4.934 (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: 7 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -892.723716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.723716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.890722 (E_RNA) where: Base-Base interactions energy: -637.951 where: short stacking energy: -288.074 Base-Backbone interact. energy: -0.495 local terms energy: -254.445079 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -77.222 Dist. restrs. and SS energy: 0.167 (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: 5 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -832.682311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.682311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.129124 (E_RNA) where: Base-Base interactions energy: -586.725 where: short stacking energy: -261.203 Base-Backbone interact. energy: -1.731 local terms energy: -245.673327 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -71.758 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -809.454474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.454474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.817245 (E_RNA) where: Base-Base interactions energy: -585.474 where: short stacking energy: -256.489 Base-Backbone interact. energy: 0.455 local terms energy: -225.798618 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -70.741 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -808.235781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.235781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.619250 (E_RNA) where: Base-Base interactions energy: -574.664 where: short stacking energy: -243.342 Base-Backbone interact. energy: -2.747 local terms energy: -233.207880 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -70.455 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -702.168463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.168463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.405664 (E_RNA) where: Base-Base interactions energy: -509.371 where: short stacking energy: -224.464 Base-Backbone interact. energy: -1.447 local terms energy: -192.588245 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -55.078 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -962.570595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.570595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.814364 (E_RNA) where: Base-Base interactions energy: -685.679 where: short stacking energy: -291.974 Base-Backbone interact. energy: 0.454 local terms energy: -277.589482 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -78.943 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -919.925996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.925996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.093418 (E_RNA) where: Base-Base interactions energy: -656.340 where: short stacking energy: -301.778 Base-Backbone interact. energy: -0.389 local terms energy: -263.364118 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -79.321 Dist. restrs. and SS energy: 0.167 (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: 7 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -898.524133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.524133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.590369 (E_RNA) where: Base-Base interactions energy: -641.177 where: short stacking energy: -293.254 Base-Backbone interact. energy: -0.481 local terms energy: -256.932542 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -74.525 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: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -863.730102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.730102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.238699 (E_RNA) where: Base-Base interactions energy: -606.553 where: short stacking energy: -284.338 Base-Backbone interact. energy: 0.498 local terms energy: -262.183396 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -79.255 Dist. restrs. and SS energy: 4.509 (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: 4 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -840.355770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.355770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.051592 (E_RNA) where: Base-Base interactions energy: -607.170 where: short stacking energy: -275.691 Base-Backbone interact. energy: 1.104 local terms energy: -234.985418 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -76.859 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: 5 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -837.017698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.017698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.594156 (E_RNA) where: Base-Base interactions energy: -588.568 where: short stacking energy: -262.100 Base-Backbone interact. energy: 0.085 local terms energy: -249.111729 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -68.938 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -750.847617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.847617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.136806 (E_RNA) where: Base-Base interactions energy: -538.625 where: short stacking energy: -223.235 Base-Backbone interact. energy: -1.126 local terms energy: -214.386505 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -53.845 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -682.802617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.802617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.219223 (E_RNA) where: Base-Base interactions energy: -489.726 where: short stacking energy: -219.507 Base-Backbone interact. energy: -0.388 local terms energy: -194.105354 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -954.089439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.089439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.262714 (E_RNA) where: Base-Base interactions energy: -684.912 where: short stacking energy: -312.406 Base-Backbone interact. energy: -2.533 local terms energy: -266.817765 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -81.037 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -924.866488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.866488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.331648 (E_RNA) where: Base-Base interactions energy: -649.426 where: short stacking energy: -289.332 Base-Backbone interact. energy: -0.617 local terms energy: -275.288356 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -76.164 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -879.322254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.322254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.461603 (E_RNA) where: Base-Base interactions energy: -625.147 where: short stacking energy: -278.891 Base-Backbone interact. energy: -1.162 local terms energy: -253.153381 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -70.760 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: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -861.599540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.599540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.946125 (E_RNA) where: Base-Base interactions energy: -621.620 where: short stacking energy: -289.913 Base-Backbone interact. energy: -0.545 local terms energy: -242.780904 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -59.486 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -74.277 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -816.514828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.514828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.889329 (E_RNA) where: Base-Base interactions energy: -596.641 where: short stacking energy: -265.962 Base-Backbone interact. energy: 0.329 local terms energy: -220.577608 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -73.498 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -803.589094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.589094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.954913 (E_RNA) where: Base-Base interactions energy: -570.852 where: short stacking energy: -246.745 Base-Backbone interact. energy: 1.262 local terms energy: -234.365054 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -66.029 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -747.131045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.131045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.811566 (E_RNA) where: Base-Base interactions energy: -538.063 where: short stacking energy: -244.264 Base-Backbone interact. energy: -0.467 local terms energy: -210.282173 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -68.126 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: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -701.295194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.295194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.279062 (E_RNA) where: Base-Base interactions energy: -500.942 where: short stacking energy: -219.231 Base-Backbone interact. energy: -1.901 local terms energy: -201.436211 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -955.451052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.451052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.837380 (E_RNA) where: Base-Base interactions energy: -672.619 where: short stacking energy: -301.738 Base-Backbone interact. energy: -0.901 local terms energy: -282.317484 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -62.439 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -78.903 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: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -925.171722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.171722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.540152 (E_RNA) where: Base-Base interactions energy: -653.643 where: short stacking energy: -294.885 Base-Backbone interact. energy: -0.825 local terms energy: -271.071971 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -76.225 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -886.528526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.528526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.886924 (E_RNA) where: Base-Base interactions energy: -620.003 where: short stacking energy: -289.383 Base-Backbone interact. energy: -0.079 local terms energy: -268.804149 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -79.370 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -869.967627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.967627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.318071 (E_RNA) where: Base-Base interactions energy: -629.625 where: short stacking energy: -275.605 Base-Backbone interact. energy: -3.209 local terms energy: -237.484130 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -75.700 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: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -843.282620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.282620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.826369 (E_RNA) where: Base-Base interactions energy: -629.530 where: short stacking energy: -288.329 Base-Backbone interact. energy: 0.566 local terms energy: -214.862351 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -74.988 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: 5 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -808.009233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.009233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.895843 (E_RNA) where: Base-Base interactions energy: -576.673 where: short stacking energy: -259.789 Base-Backbone interact. energy: -2.707 local terms energy: -229.515210 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -68.353 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -800.337735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.337735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.596219 (E_RNA) where: Base-Base interactions energy: -553.318 where: short stacking energy: -247.579 Base-Backbone interact. energy: -0.574 local terms energy: -247.703868 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -65.869 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -715.655614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.655614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.437492 (E_RNA) where: Base-Base interactions energy: -516.495 where: short stacking energy: -221.122 Base-Backbone interact. energy: -2.018 local terms energy: -198.924874 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -947.806077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.806077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.559887 (E_RNA) where: Base-Base interactions energy: -674.406 where: short stacking energy: -309.358 Base-Backbone interact. energy: -0.349 local terms energy: -273.804693 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -45.111 tors. eta vs tors. theta energy: -78.417 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -909.673026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.673026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.423206 (E_RNA) where: Base-Base interactions energy: -636.298 where: short stacking energy: -289.130 Base-Backbone interact. energy: -1.092 local terms energy: -275.033161 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -78.952 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: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -914.083710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.083710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.264712 (E_RNA) where: Base-Base interactions energy: -648.600 where: short stacking energy: -300.513 Base-Backbone interact. energy: -0.735 local terms energy: -264.929694 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -82.144 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: 7 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -867.055668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.055668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.615568 (E_RNA) where: Base-Base interactions energy: -605.101 where: short stacking energy: -278.738 Base-Backbone interact. energy: -1.587 local terms energy: -260.928049 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -68.171 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -819.656197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.656197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.829965 (E_RNA) where: Base-Base interactions energy: -577.058 where: short stacking energy: -258.284 Base-Backbone interact. energy: -0.865 local terms energy: -241.907645 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -70.793 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -829.727396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.727396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.964697 (E_RNA) where: Base-Base interactions energy: -589.614 where: short stacking energy: -259.364 Base-Backbone interact. energy: -1.906 local terms energy: -238.444536 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -62.545 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -761.145706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.145706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.956415 (E_RNA) where: Base-Base interactions energy: -542.772 where: short stacking energy: -235.910 Base-Backbone interact. energy: -1.021 local terms energy: -219.163401 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -60.941 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: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -711.878140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.878140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.778487 (E_RNA) where: Base-Base interactions energy: -501.781 where: short stacking energy: -224.199 Base-Backbone interact. energy: -0.469 local terms energy: -211.528949 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -57.928 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -947.468734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.468734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.914942 (E_RNA) where: Base-Base interactions energy: -679.184 where: short stacking energy: -301.004 Base-Backbone interact. energy: -0.200 local terms energy: -268.530903 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -77.687 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: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -896.187723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.187723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.587729 (E_RNA) where: Base-Base interactions energy: -628.464 where: short stacking energy: -288.591 Base-Backbone interact. energy: -0.002 local terms energy: -269.122017 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -85.411 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -890.706340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.706340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.417681 (E_RNA) where: Base-Base interactions energy: -638.586 where: short stacking energy: -299.706 Base-Backbone interact. energy: -1.189 local terms energy: -251.642756 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -76.182 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -871.745885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.745885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.211037 (E_RNA) where: Base-Base interactions energy: -624.249 where: short stacking energy: -281.135 Base-Backbone interact. energy: -1.908 local terms energy: -246.053685 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -70.603 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -824.202459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.202459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.593831 (E_RNA) where: Base-Base interactions energy: -579.953 where: short stacking energy: -254.109 Base-Backbone interact. energy: -2.086 local terms energy: -242.555327 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -67.500 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: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -806.760443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.760443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.239984 (E_RNA) where: Base-Base interactions energy: -572.220 where: short stacking energy: -259.374 Base-Backbone interact. energy: -2.312 local terms energy: -232.708420 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -74.997 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: 6 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -726.463228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.463228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.307647 (E_RNA) where: Base-Base interactions energy: -526.792 where: short stacking energy: -242.590 Base-Backbone interact. energy: -0.602 local terms energy: -201.913943 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -57.289 Dist. restrs. and SS energy: 2.844 (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: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -733.830855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.830855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.311037 (E_RNA) where: Base-Base interactions energy: -545.538 where: short stacking energy: -234.936 Base-Backbone interact. energy: -0.505 local terms energy: -189.267840 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -55.677 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: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -955.338190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.338190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.731225 (E_RNA) where: Base-Base interactions energy: -687.151 where: short stacking energy: -298.871 Base-Backbone interact. energy: -1.250 local terms energy: -267.330708 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -74.189 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -924.433806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.433806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.717170 (E_RNA) where: Base-Base interactions energy: -666.275 where: short stacking energy: -297.583 Base-Backbone interact. energy: -2.869 local terms energy: -255.573166 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -75.804 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -896.441678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.441678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.435660 (E_RNA) where: Base-Base interactions energy: -632.553 where: short stacking energy: -301.534 Base-Backbone interact. energy: 3.286 local terms energy: -269.169003 where: bonds (distance) C4'-P energy: -52.233 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -80.641 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -873.987239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.987239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.278148 (E_RNA) where: Base-Base interactions energy: -622.009 where: short stacking energy: -277.728 Base-Backbone interact. energy: -1.630 local terms energy: -250.639670 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -70.241 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -829.825436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.825436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.180053 (E_RNA) where: Base-Base interactions energy: -575.298 where: short stacking energy: -248.215 Base-Backbone interact. energy: -1.046 local terms energy: -253.836079 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -67.708 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -810.035630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.035630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.688256 (E_RNA) where: Base-Base interactions energy: -588.238 where: short stacking energy: -260.241 Base-Backbone interact. energy: -0.192 local terms energy: -222.258393 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -70.256 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -742.294247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.294247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.458360 (E_RNA) where: Base-Base interactions energy: -509.925 where: short stacking energy: -215.452 Base-Backbone interact. energy: 1.776 local terms energy: -236.308972 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -758.125150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.125150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.736236 (E_RNA) where: Base-Base interactions energy: -549.620 where: short stacking energy: -230.132 Base-Backbone interact. energy: -1.089 local terms energy: -209.027291 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -66.110 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -960.082807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.082807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.654357 (E_RNA) where: Base-Base interactions energy: -687.048 where: short stacking energy: -294.177 Base-Backbone interact. energy: -0.305 local terms energy: -273.301417 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -77.021 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: 1 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -926.607305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.607305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.116898 (E_RNA) where: Base-Base interactions energy: -670.036 where: short stacking energy: -306.990 Base-Backbone interact. energy: -2.350 local terms energy: -254.730934 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -76.115 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: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -897.857491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.857491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.622145 (E_RNA) where: Base-Base interactions energy: -641.516 where: short stacking energy: -294.381 Base-Backbone interact. energy: -0.706 local terms energy: -258.400765 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -76.678 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: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -841.349733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.349733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.847730 (E_RNA) where: Base-Base interactions energy: -591.780 where: short stacking energy: -252.308 Base-Backbone interact. energy: -1.893 local terms energy: -248.174509 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -71.339 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: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -842.551463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.551463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.854285 (E_RNA) where: Base-Base interactions energy: -601.779 where: short stacking energy: -256.808 Base-Backbone interact. energy: -1.193 local terms energy: -239.882634 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -68.216 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -823.348814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.348814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.606788 (E_RNA) where: Base-Base interactions energy: -590.241 where: short stacking energy: -259.915 Base-Backbone interact. energy: -0.475 local terms energy: -232.890657 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -72.641 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: 458 Temperature: 1.285714 Total energy: -770.316852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.316852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.136516 (E_RNA) where: Base-Base interactions energy: -564.006 where: short stacking energy: -244.681 Base-Backbone interact. energy: -2.267 local terms energy: -205.863227 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -64.367 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -731.367971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.367971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.673013 (E_RNA) where: Base-Base interactions energy: -538.892 where: short stacking energy: -232.538 Base-Backbone interact. energy: -1.629 local terms energy: -193.151580 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -52.294 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: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -947.361165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.361165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.542060 (E_RNA) where: Base-Base interactions energy: -689.692 where: short stacking energy: -292.122 Base-Backbone interact. energy: 2.062 local terms energy: -259.912296 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -75.908 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -909.031366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.031366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.305930 (E_RNA) where: Base-Base interactions energy: -645.442 where: short stacking energy: -296.510 Base-Backbone interact. energy: -0.394 local terms energy: -265.470776 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -76.280 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -884.009946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.009946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.469861 (E_RNA) where: Base-Base interactions energy: -631.190 where: short stacking energy: -271.601 Base-Backbone interact. energy: -2.376 local terms energy: -250.904554 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -72.902 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -838.902765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.902765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.421502 (E_RNA) where: Base-Base interactions energy: -597.879 where: short stacking energy: -257.338 Base-Backbone interact. energy: -0.896 local terms energy: -240.646113 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -67.629 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -794.912518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.912518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.200455 (E_RNA) where: Base-Base interactions energy: -565.692 where: short stacking energy: -258.308 Base-Backbone interact. energy: -1.721 local terms energy: -227.788312 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -72.302 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: 4 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -833.643906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.643906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.805636 (E_RNA) where: Base-Base interactions energy: -584.313 where: short stacking energy: -266.071 Base-Backbone interact. energy: -0.757 local terms energy: -248.735786 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -59.061 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -71.165 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -768.416950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.416950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.874488 (E_RNA) where: Base-Base interactions energy: -552.020 where: short stacking energy: -236.621 Base-Backbone interact. energy: -1.294 local terms energy: -215.559866 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -62.356 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -751.132501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.132501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.734920 (E_RNA) where: Base-Base interactions energy: -545.205 where: short stacking energy: -244.643 Base-Backbone interact. energy: 4.090 local terms energy: -212.619873 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -63.250 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -955.693940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.693940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.125104 (E_RNA) where: Base-Base interactions energy: -690.646 where: short stacking energy: -296.701 Base-Backbone interact. energy: -0.110 local terms energy: -265.369421 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -74.812 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -911.169349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.169349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.718088 (E_RNA) where: Base-Base interactions energy: -649.044 where: short stacking energy: -290.434 Base-Backbone interact. energy: 3.496 local terms energy: -268.169793 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -79.690 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -905.288155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.288155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.436816 (E_RNA) where: Base-Base interactions energy: -642.837 where: short stacking energy: -294.894 Base-Backbone interact. energy: -1.175 local terms energy: -261.424146 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -73.265 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -852.627608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.627608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.839569 (E_RNA) where: Base-Base interactions energy: -600.397 where: short stacking energy: -267.364 Base-Backbone interact. energy: -0.329 local terms energy: -252.114270 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -66.276 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: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -839.210176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.210176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.980011 (E_RNA) where: Base-Base interactions energy: -592.367 where: short stacking energy: -270.061 Base-Backbone interact. energy: -2.242 local terms energy: -245.370101 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -68.943 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -774.817131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.817131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.264102 (E_RNA) where: Base-Base interactions energy: -568.140 where: short stacking energy: -256.744 Base-Backbone interact. energy: -1.826 local terms energy: -205.298078 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -64.668 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -770.453714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.453714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.518016 (E_RNA) where: Base-Base interactions energy: -546.489 where: short stacking energy: -225.431 Base-Backbone interact. energy: 0.440 local terms energy: -225.469127 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -723.367835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.367835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.645941 (E_RNA) where: Base-Base interactions energy: -500.382 where: short stacking energy: -223.354 Base-Backbone interact. energy: -0.325 local terms energy: -225.938335 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -61.799 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -947.081788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.081788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.389486 (E_RNA) where: Base-Base interactions energy: -680.804 where: short stacking energy: -293.094 Base-Backbone interact. energy: -2.585 local terms energy: -264.000479 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -70.877 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -888.521686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.521686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.683960 (E_RNA) where: Base-Base interactions energy: -637.136 where: short stacking energy: -283.164 Base-Backbone interact. energy: -0.100 local terms energy: -251.448456 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -73.139 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: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -907.596628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.596628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.811777 (E_RNA) where: Base-Base interactions energy: -648.432 where: short stacking energy: -291.257 Base-Backbone interact. energy: -0.906 local terms energy: -260.474565 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -79.207 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: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -850.516483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.516483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.837777 (E_RNA) where: Base-Base interactions energy: -593.038 where: short stacking energy: -259.235 Base-Backbone interact. energy: -0.785 local terms energy: -257.014871 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -70.428 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -818.777220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.777220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.413435 (E_RNA) where: Base-Base interactions energy: -578.074 where: short stacking energy: -254.136 Base-Backbone interact. energy: -2.379 local terms energy: -238.959976 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -67.202 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: 5 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -761.488406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.488406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.341811 (E_RNA) where: Base-Base interactions energy: -547.898 where: short stacking energy: -232.107 Base-Backbone interact. energy: 0.392 local terms energy: -214.835742 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -56.450 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -749.770176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.770176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.706007 (E_RNA) where: Base-Base interactions energy: -559.967 where: short stacking energy: -236.790 Base-Backbone interact. energy: -0.372 local terms energy: -192.366701 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -722.671638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.671638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.124007 (E_RNA) where: Base-Base interactions energy: -530.833 where: short stacking energy: -225.971 Base-Backbone interact. energy: -3.646 local terms energy: -190.645270 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -940.232195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.232195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.962602 (E_RNA) where: Base-Base interactions energy: -661.622 where: short stacking energy: -288.163 Base-Backbone interact. energy: -0.574 local terms energy: -278.766002 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -62.673 flat angles P-C4'-P energy: -46.930 tors. eta vs tors. theta energy: -70.800 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -908.132110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.132110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.851120 (E_RNA) where: Base-Base interactions energy: -642.276 where: short stacking energy: -288.740 Base-Backbone interact. energy: -0.043 local terms energy: -266.531994 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -78.569 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -892.051211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.051211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.406335 (E_RNA) where: Base-Base interactions energy: -644.293 where: short stacking energy: -295.017 Base-Backbone interact. energy: -0.832 local terms energy: -248.280838 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -78.658 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: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -877.586236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.586236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.773016 (E_RNA) where: Base-Base interactions energy: -630.565 where: short stacking energy: -279.574 Base-Backbone interact. energy: -0.211 local terms energy: -246.997105 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -69.127 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -812.301346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.301346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.357399 (E_RNA) where: Base-Base interactions energy: -568.619 where: short stacking energy: -233.791 Base-Backbone interact. energy: -1.087 local terms energy: -243.650983 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -56.091 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -62.519 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: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -790.901822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.901822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.418589 (E_RNA) where: Base-Base interactions energy: -567.479 where: short stacking energy: -251.819 Base-Backbone interact. energy: -1.052 local terms energy: -222.887092 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -63.770 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -776.994099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.994099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.046538 (E_RNA) where: Base-Base interactions energy: -549.310 where: short stacking energy: -251.408 Base-Backbone interact. energy: -1.430 local terms energy: -227.306587 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -59.328 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -712.779504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.779504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.525629 (E_RNA) where: Base-Base interactions energy: -510.917 where: short stacking energy: -228.324 Base-Backbone interact. energy: -0.833 local terms energy: -203.776035 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -977.819962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.819962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.085027 (E_RNA) where: Base-Base interactions energy: -693.117 where: short stacking energy: -305.212 Base-Backbone interact. energy: -1.310 local terms energy: -283.658335 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -47.188 tors. eta vs tors. theta energy: -75.789 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: 1 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -909.919725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.919725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.983423 (E_RNA) where: Base-Base interactions energy: -646.944 where: short stacking energy: -287.615 Base-Backbone interact. energy: -0.845 local terms energy: -263.193499 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -80.134 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: 3 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -900.780679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.780679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.099183 (E_RNA) where: Base-Base interactions energy: -646.906 where: short stacking energy: -294.931 Base-Backbone interact. energy: -0.983 local terms energy: -256.210230 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -75.385 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -881.865245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.865245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.926517 (E_RNA) where: Base-Base interactions energy: -629.272 where: short stacking energy: -283.704 Base-Backbone interact. energy: -0.244 local terms energy: -252.410695 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -73.233 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -798.832402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.832402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.292203 (E_RNA) where: Base-Base interactions energy: -577.302 where: short stacking energy: -254.281 Base-Backbone interact. energy: -0.181 local terms energy: -221.809150 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -70.406 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: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -786.139685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.139685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.489640 (E_RNA) where: Base-Base interactions energy: -564.325 where: short stacking energy: -256.232 Base-Backbone interact. energy: -0.391 local terms energy: -221.773679 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -65.852 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: 2 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -781.935359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.935359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.819596 (E_RNA) where: Base-Base interactions energy: -557.401 where: short stacking energy: -239.078 Base-Backbone interact. energy: -0.973 local terms energy: -225.445365 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -62.092 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -738.135648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.135648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.053032 (E_RNA) where: Base-Base interactions energy: -545.844 where: short stacking energy: -238.537 Base-Backbone interact. energy: -0.482 local terms energy: -193.727382 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -63.963 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -941.046780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.046780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.754681 (E_RNA) where: Base-Base interactions energy: -673.556 where: short stacking energy: -311.162 Base-Backbone interact. energy: -0.297 local terms energy: -267.901034 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -80.143 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -935.608706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.608706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.140060 (E_RNA) where: Base-Base interactions energy: -665.833 where: short stacking energy: -298.968 Base-Backbone interact. energy: 0.824 local terms energy: -271.131136 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -54.833 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -71.442 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -896.164473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.164473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.872765 (E_RNA) where: Base-Base interactions energy: -644.102 where: short stacking energy: -301.456 Base-Backbone interact. energy: -0.249 local terms energy: -254.521923 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -78.759 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -857.119047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.119047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.990976 (E_RNA) where: Base-Base interactions energy: -615.868 where: short stacking energy: -262.289 Base-Backbone interact. energy: -0.057 local terms energy: -242.065135 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -69.282 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -839.720770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.720770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.963927 (E_RNA) where: Base-Base interactions energy: -590.154 where: short stacking energy: -278.521 Base-Backbone interact. energy: -1.375 local terms energy: -248.435437 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -80.152 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -770.940822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.940822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.671395 (E_RNA) where: Base-Base interactions energy: -532.411 where: short stacking energy: -247.880 Base-Backbone interact. energy: -0.257 local terms energy: -239.003194 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -65.594 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -813.006585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.006585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.898110 (E_RNA) where: Base-Base interactions energy: -574.391 where: short stacking energy: -256.059 Base-Backbone interact. energy: -0.978 local terms energy: -241.528996 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -72.356 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -737.601281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.601281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.458788 (E_RNA) where: Base-Base interactions energy: -544.688 where: short stacking energy: -239.732 Base-Backbone interact. energy: -0.199 local terms energy: -196.571942 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -65.610 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -957.803802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.803802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.058916 (E_RNA) where: Base-Base interactions energy: -679.281 where: short stacking energy: -315.180 Base-Backbone interact. energy: -0.056 local terms energy: -278.722395 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -84.136 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: 8 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -926.803567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.803567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.520801 (E_RNA) where: Base-Base interactions energy: -648.981 where: short stacking energy: -288.500 Base-Backbone interact. energy: -1.819 local terms energy: -276.720983 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -73.321 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -887.740879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.740879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.576023 (E_RNA) where: Base-Base interactions energy: -633.164 where: short stacking energy: -286.143 Base-Backbone interact. energy: 1.765 local terms energy: -259.176740 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -73.342 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -871.169616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.169616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.401327 (E_RNA) where: Base-Base interactions energy: -627.007 where: short stacking energy: -281.711 Base-Backbone interact. energy: -0.777 local terms energy: -243.616919 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -43.875 tors. eta vs tors. theta energy: -74.602 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -843.297533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.297533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.824916 (E_RNA) where: Base-Base interactions energy: -601.244 where: short stacking energy: -265.873 Base-Backbone interact. energy: -1.440 local terms energy: -241.140665 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -73.634 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -763.944227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.944227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.889491 (E_RNA) where: Base-Base interactions energy: -537.740 where: short stacking energy: -245.065 Base-Backbone interact. energy: 2.598 local terms energy: -229.747420 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -64.113 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -757.560652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.560652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.763161 (E_RNA) where: Base-Base interactions energy: -542.168 where: short stacking energy: -236.609 Base-Backbone interact. energy: 0.801 local terms energy: -218.395918 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -55.315 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -740.485055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.485055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.037132 (E_RNA) where: Base-Base interactions energy: -532.860 where: short stacking energy: -214.137 Base-Backbone interact. energy: 5.415 local terms energy: -214.592076 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -61.126 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: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -942.412903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.412903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.855578 (E_RNA) where: Base-Base interactions energy: -658.536 where: short stacking energy: -303.709 Base-Backbone interact. energy: -1.282 local terms energy: -283.036795 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -81.013 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -921.053739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.053739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.596550 (E_RNA) where: Base-Base interactions energy: -652.200 where: short stacking energy: -281.565 Base-Backbone interact. energy: -2.484 local terms energy: -266.912307 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -77.518 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: 7 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -883.066661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.066661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.288448 (E_RNA) where: Base-Base interactions energy: -629.754 where: short stacking energy: -279.247 Base-Backbone interact. energy: -0.287 local terms energy: -253.247580 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -71.524 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -857.861596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.861596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.605979 (E_RNA) where: Base-Base interactions energy: -605.570 where: short stacking energy: -257.001 Base-Backbone interact. energy: -3.001 local terms energy: -252.034648 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -72.504 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: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -847.798854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.798854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.089392 (E_RNA) where: Base-Base interactions energy: -585.458 where: short stacking energy: -265.865 Base-Backbone interact. energy: -1.893 local terms energy: -260.738703 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -76.582 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -774.087638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.087638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.750056 (E_RNA) where: Base-Base interactions energy: -517.555 where: short stacking energy: -229.653 Base-Backbone interact. energy: -0.790 local terms energy: -256.404320 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -61.732 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -66.586 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -743.047491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.047491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.801191 (E_RNA) where: Base-Base interactions energy: -533.644 where: short stacking energy: -234.862 Base-Backbone interact. energy: 0.648 local terms energy: -211.805117 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -769.287085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.287085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.861737 (E_RNA) where: Base-Base interactions energy: -553.844 where: short stacking energy: -232.094 Base-Backbone interact. energy: 0.046 local terms energy: -217.063581 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -63.975 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: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -947.670209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.670209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.943226 (E_RNA) where: Base-Base interactions energy: -674.318 where: short stacking energy: -296.465 Base-Backbone interact. energy: -1.879 local terms energy: -271.746597 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -76.918 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: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -890.736870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.736870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.857599 (E_RNA) where: Base-Base interactions energy: -637.534 where: short stacking energy: -266.465 Base-Backbone interact. energy: -2.292 local terms energy: -251.031221 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -71.991 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -898.742351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.742351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.048950 (E_RNA) where: Base-Base interactions energy: -656.414 where: short stacking energy: -274.066 Base-Backbone interact. energy: -1.442 local terms energy: -241.192936 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -72.243 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: 3 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -859.492023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.492023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.268845 (E_RNA) where: Base-Base interactions energy: -603.986 where: short stacking energy: -285.442 Base-Backbone interact. energy: -0.942 local terms energy: -256.341252 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -76.449 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -857.341602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.341602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.980844 (E_RNA) where: Base-Base interactions energy: -606.759 where: short stacking energy: -262.247 Base-Backbone interact. energy: -1.279 local terms energy: -249.942678 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -48.179 tors. eta vs tors. theta energy: -81.111 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -755.960550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.960550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.828401 (E_RNA) where: Base-Base interactions energy: -527.747 where: short stacking energy: -238.872 Base-Backbone interact. energy: -1.120 local terms energy: -227.961544 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -55.503 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: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -724.503937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.503937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.686137 (E_RNA) where: Base-Base interactions energy: -520.134 where: short stacking energy: -229.450 Base-Backbone interact. energy: -0.083 local terms energy: -205.468954 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -58.475 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -716.766727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.766727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.957193 (E_RNA) where: Base-Base interactions energy: -517.813 where: short stacking energy: -214.164 Base-Backbone interact. energy: -1.469 local terms energy: -198.675135 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -25.863 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: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -959.585745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.585745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.957643 (E_RNA) where: Base-Base interactions energy: -678.882 where: short stacking energy: -304.643 Base-Backbone interact. energy: -0.520 local terms energy: -280.555817 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -46.510 tors. eta vs tors. theta energy: -82.963 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: 7 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -903.127644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.127644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.748176 (E_RNA) where: Base-Base interactions energy: -638.103 where: short stacking energy: -279.824 Base-Backbone interact. energy: -0.662 local terms energy: -264.983832 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -70.749 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -910.350158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.350158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.779051 (E_RNA) where: Base-Base interactions energy: -654.803 where: short stacking energy: -283.907 Base-Backbone interact. energy: -0.604 local terms energy: -255.372076 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -76.619 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -866.144610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.144610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.075905 (E_RNA) where: Base-Base interactions energy: -628.054 where: short stacking energy: -298.409 Base-Backbone interact. energy: 0.607 local terms energy: -239.629350 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -76.744 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: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -844.853149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.853149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.117274 (E_RNA) where: Base-Base interactions energy: -575.615 where: short stacking energy: -266.598 Base-Backbone interact. energy: -2.266 local terms energy: -267.236004 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -74.681 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -743.415534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.415534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.268031 (E_RNA) where: Base-Base interactions energy: -546.268 where: short stacking energy: -236.783 Base-Backbone interact. energy: -0.781 local terms energy: -197.219099 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -56.410 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -741.282611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.282611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.132881 (E_RNA) where: Base-Base interactions energy: -552.007 where: short stacking energy: -221.591 Base-Backbone interact. energy: -1.591 local terms energy: -190.534501 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -708.825758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.825758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.965957 (E_RNA) where: Base-Base interactions energy: -496.023 where: short stacking energy: -228.116 Base-Backbone interact. energy: -1.921 local terms energy: -213.021874 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -58.870 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -932.258493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.258493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.789641 (E_RNA) where: Base-Base interactions energy: -668.543 where: short stacking energy: -302.109 Base-Backbone interact. energy: -0.636 local terms energy: -263.610531 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -80.040 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: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -911.935922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.935922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.571545 (E_RNA) where: Base-Base interactions energy: -639.478 where: short stacking energy: -280.005 Base-Backbone interact. energy: -1.725 local terms energy: -271.368635 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -59.646 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -78.755 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: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -907.907905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.907905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.383457 (E_RNA) where: Base-Base interactions energy: -650.994 where: short stacking energy: -279.414 Base-Backbone interact. energy: 0.028 local terms energy: -257.416881 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -77.433 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -881.251510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.251510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.066728 (E_RNA) where: Base-Base interactions energy: -622.597 where: short stacking energy: -281.711 Base-Backbone interact. energy: -1.202 local terms energy: -258.268536 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -75.798 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: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -850.576043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.576043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.075180 (E_RNA) where: Base-Base interactions energy: -591.925 where: short stacking energy: -272.606 Base-Backbone interact. energy: -1.257 local terms energy: -257.893512 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -78.288 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: 2 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -758.225798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.225798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.828454 (E_RNA) where: Base-Base interactions energy: -548.065 where: short stacking energy: -239.712 Base-Backbone interact. energy: -1.066 local terms energy: -212.698186 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -57.649 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -737.062925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.062925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.283193 (E_RNA) where: Base-Base interactions energy: -533.124 where: short stacking energy: -222.286 Base-Backbone interact. energy: -0.291 local terms energy: -205.867360 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -54.379 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: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -747.667077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.667077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.216969 (E_RNA) where: Base-Base interactions energy: -549.417 where: short stacking energy: -231.633 Base-Backbone interact. energy: -0.222 local terms energy: -200.577736 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -65.176 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -937.976106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.976106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.450609 (E_RNA) where: Base-Base interactions energy: -681.476 where: short stacking energy: -300.604 Base-Backbone interact. energy: -2.098 local terms energy: -254.876308 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -76.693 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: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -905.685960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.685960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.030433 (E_RNA) where: Base-Base interactions energy: -631.564 where: short stacking energy: -275.942 Base-Backbone interact. energy: -0.673 local terms energy: -273.793616 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -81.833 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -897.928237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.928237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.141864 (E_RNA) where: Base-Base interactions energy: -646.841 where: short stacking energy: -285.818 Base-Backbone interact. energy: -0.962 local terms energy: -251.338681 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -76.623 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: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -866.921251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.921251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.005551 (E_RNA) where: Base-Base interactions energy: -637.366 where: short stacking energy: -268.703 Base-Backbone interact. energy: 1.071 local terms energy: -231.710320 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -71.321 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: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -788.438140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.438140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.242315 (E_RNA) where: Base-Base interactions energy: -560.843 where: short stacking energy: -256.046 Base-Backbone interact. energy: -0.680 local terms energy: -228.718961 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -65.271 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -828.545004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.545004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.649133 (E_RNA) where: Base-Base interactions energy: -591.649 where: short stacking energy: -254.907 Base-Backbone interact. energy: -0.354 local terms energy: -237.646430 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -75.718 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: 6 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -731.070193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.070193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.957351 (E_RNA) where: Base-Base interactions energy: -530.673 where: short stacking energy: -221.164 Base-Backbone interact. energy: -0.184 local terms energy: -202.100864 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -733.007520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.007520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.210192 (E_RNA) where: Base-Base interactions energy: -515.894 where: short stacking energy: -217.797 Base-Backbone interact. energy: 0.322 local terms energy: -218.637947 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -59.113 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -943.391524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.391524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.579817 (E_RNA) where: Base-Base interactions energy: -673.156 where: short stacking energy: -304.123 Base-Backbone interact. energy: -1.031 local terms energy: -269.392615 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -57.973 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -82.622 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -899.120458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.120458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.503426 (E_RNA) where: Base-Base interactions energy: -640.559 where: short stacking energy: -281.206 Base-Backbone interact. energy: -2.185 local terms energy: -256.759217 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -80.593 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: 7 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -886.597853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.597853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.926626 (E_RNA) where: Base-Base interactions energy: -637.676 where: short stacking energy: -274.349 Base-Backbone interact. energy: 1.286 local terms energy: -250.537268 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -77.241 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: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -874.789063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.789063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.846772 (E_RNA) where: Base-Base interactions energy: -632.456 where: short stacking energy: -285.067 Base-Backbone interact. energy: -0.345 local terms energy: -243.045772 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -79.405 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -806.508724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.508724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.786619 (E_RNA) where: Base-Base interactions energy: -569.611 where: short stacking energy: -258.784 Base-Backbone interact. energy: -0.089 local terms energy: -239.087044 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -67.531 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: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -816.603835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.603835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.101683 (E_RNA) where: Base-Base interactions energy: -586.643 where: short stacking energy: -258.796 Base-Backbone interact. energy: -0.098 local terms energy: -230.360172 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -68.951 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: 6 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -686.390243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.390243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.666858 (E_RNA) where: Base-Base interactions energy: -472.576 where: short stacking energy: -210.615 Base-Backbone interact. energy: -0.174 local terms energy: -216.916541 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -715.818972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.818972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.226814 (E_RNA) where: Base-Base interactions energy: -516.272 where: short stacking energy: -212.360 Base-Backbone interact. energy: -0.839 local terms energy: -199.115456 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -54.081 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -929.536869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.536869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.704389 (E_RNA) where: Base-Base interactions energy: -647.280 where: short stacking energy: -299.683 Base-Backbone interact. energy: -0.849 local terms energy: -281.574848 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -80.367 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: 3 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -917.472017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.472017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.762279 (E_RNA) where: Base-Base interactions energy: -644.428 where: short stacking energy: -286.722 Base-Backbone interact. energy: -1.732 local terms energy: -271.602061 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -80.514 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -892.815956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.815956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.162804 (E_RNA) where: Base-Base interactions energy: -625.198 where: short stacking energy: -279.458 Base-Backbone interact. energy: -0.697 local terms energy: -267.268183 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -61.901 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -77.956 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: 8 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -889.187305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.187305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.771421 (E_RNA) where: Base-Base interactions energy: -632.153 where: short stacking energy: -269.587 Base-Backbone interact. energy: -1.024 local terms energy: -256.594094 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -74.637 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -850.339107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.339107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.633585 (E_RNA) where: Base-Base interactions energy: -616.982 where: short stacking energy: -270.991 Base-Backbone interact. energy: -0.246 local terms energy: -233.404873 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -75.772 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: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -795.792731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.792731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.003371 (E_RNA) where: Base-Base interactions energy: -577.676 where: short stacking energy: -250.828 Base-Backbone interact. energy: -0.166 local terms energy: -220.161380 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -65.993 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -744.635099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.635099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.504123 (E_RNA) where: Base-Base interactions energy: -526.811 where: short stacking energy: -245.536 Base-Backbone interact. energy: 3.560 local terms energy: -222.253393 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -61.998 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -662.989320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.989320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.437734 (E_RNA) where: Base-Base interactions energy: -477.728 where: short stacking energy: -209.849 Base-Backbone interact. energy: 0.967 local terms energy: -188.676844 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -49.260 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: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -932.099865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.099865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.325014 (E_RNA) where: Base-Base interactions energy: -663.764 where: short stacking energy: -294.836 Base-Backbone interact. energy: 1.324 local terms energy: -269.884918 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -79.525 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: 3 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -912.961552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.961552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.462156 (E_RNA) where: Base-Base interactions energy: -653.525 where: short stacking energy: -286.207 Base-Backbone interact. energy: 0.085 local terms energy: -260.022099 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -79.676 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: 7 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -893.322885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.322885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.771536 (E_RNA) where: Base-Base interactions energy: -631.304 where: short stacking energy: -284.269 Base-Backbone interact. energy: -1.593 local terms energy: -260.874875 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -76.135 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: 473 Temperature: 1.092857 Total energy: -873.698862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.698862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.089955 (E_RNA) where: Base-Base interactions energy: -610.885 where: short stacking energy: -277.206 Base-Backbone interact. energy: -0.811 local terms energy: -262.394631 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -77.896 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: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -858.435818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.435818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.620926 (E_RNA) where: Base-Base interactions energy: -613.041 where: short stacking energy: -262.280 Base-Backbone interact. energy: 0.109 local terms energy: -245.688467 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -71.425 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -744.304781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.304781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.618702 (E_RNA) where: Base-Base interactions energy: -522.826 where: short stacking energy: -232.366 Base-Backbone interact. energy: -2.731 local terms energy: -220.062246 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -65.467 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -747.207666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.207666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.810655 (E_RNA) where: Base-Base interactions energy: -548.052 where: short stacking energy: -225.637 Base-Backbone interact. energy: -0.987 local terms energy: -200.772224 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -58.415 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: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -688.250600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.250600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.258407 (E_RNA) where: Base-Base interactions energy: -482.979 where: short stacking energy: -211.865 Base-Backbone interact. energy: 4.258 local terms energy: -211.536857 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -56.308 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: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -921.166552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.166552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.654799 (E_RNA) where: Base-Base interactions energy: -651.830 where: short stacking energy: -289.945 Base-Backbone interact. energy: -2.088 local terms energy: -267.736477 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -78.373 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -914.793626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.793626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.034436 (E_RNA) where: Base-Base interactions energy: -637.522 where: short stacking energy: -277.654 Base-Backbone interact. energy: -1.548 local terms energy: -275.964460 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -60.184 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -76.083 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -882.848074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.848074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.106818 (E_RNA) where: Base-Base interactions energy: -628.008 where: short stacking energy: -280.291 Base-Backbone interact. energy: -1.161 local terms energy: -253.937476 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -75.300 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -886.057948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.057948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.635705 (E_RNA) where: Base-Base interactions energy: -617.573 where: short stacking energy: -291.086 Base-Backbone interact. energy: -0.013 local terms energy: -270.050269 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -82.782 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -860.898411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.898411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.433507 (E_RNA) where: Base-Base interactions energy: -613.362 where: short stacking energy: -268.844 Base-Backbone interact. energy: -1.901 local terms energy: -246.169959 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -74.618 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: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -786.028063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.028063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.727034 (E_RNA) where: Base-Base interactions energy: -555.686 where: short stacking energy: -257.240 Base-Backbone interact. energy: -1.002 local terms energy: -230.039276 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -68.040 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: 2 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -769.392984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.392984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.570589 (E_RNA) where: Base-Base interactions energy: -568.391 where: short stacking energy: -246.108 Base-Backbone interact. energy: -0.329 local terms energy: -203.850705 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -62.098 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -743.099108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.099108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.545617 (E_RNA) where: Base-Base interactions energy: -526.885 where: short stacking energy: -230.448 Base-Backbone interact. energy: 0.696 local terms energy: -217.356177 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -65.232 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -929.221515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.221515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.540394 (E_RNA) where: Base-Base interactions energy: -653.168 where: short stacking energy: -297.036 Base-Backbone interact. energy: -2.215 local terms energy: -274.157478 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -74.500 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -920.726450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.726450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.066894 (E_RNA) where: Base-Base interactions energy: -647.942 where: short stacking energy: -286.043 Base-Backbone interact. energy: 2.200 local terms energy: -275.325506 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -78.685 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -871.566146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.566146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.836668 (E_RNA) where: Base-Base interactions energy: -625.395 where: short stacking energy: -276.358 Base-Backbone interact. energy: -0.813 local terms energy: -246.628071 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -56.778 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -67.780 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: 8 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -883.765434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.765434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.082124 (E_RNA) where: Base-Base interactions energy: -632.945 where: short stacking energy: -281.900 Base-Backbone interact. energy: -0.663 local terms energy: -250.473466 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -70.412 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: 4 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -846.608107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.608107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.607931 (E_RNA) where: Base-Base interactions energy: -606.194 where: short stacking energy: -278.251 Base-Backbone interact. energy: -0.075 local terms energy: -242.339355 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -72.643 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: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -800.552313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.552313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.164984 (E_RNA) where: Base-Base interactions energy: -570.451 where: short stacking energy: -253.805 Base-Backbone interact. energy: 0.725 local terms energy: -231.439054 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -61.984 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: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -791.864020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.864020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.764738 (E_RNA) where: Base-Base interactions energy: -572.555 where: short stacking energy: -273.339 Base-Backbone interact. energy: -1.125 local terms energy: -220.084961 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -64.758 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -746.938472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.938472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.990637 (E_RNA) where: Base-Base interactions energy: -540.253 where: short stacking energy: -232.468 Base-Backbone interact. energy: -0.243 local terms energy: -207.494721 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -62.674 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: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -923.869528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.869528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.074409 (E_RNA) where: Base-Base interactions energy: -645.522 where: short stacking energy: -283.673 Base-Backbone interact. energy: -2.309 local terms energy: -276.243415 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -75.997 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -919.602626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.602626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.922193 (E_RNA) where: Base-Base interactions energy: -648.704 where: short stacking energy: -279.246 Base-Backbone interact. energy: -0.723 local terms energy: -270.495166 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -75.376 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: 8 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -886.056913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.056913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.388420 (E_RNA) where: Base-Base interactions energy: -645.837 where: short stacking energy: -285.600 Base-Backbone interact. energy: 0.160 local terms energy: -240.710833 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -69.382 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: 7 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -857.018849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.018849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.421861 (E_RNA) where: Base-Base interactions energy: -597.266 where: short stacking energy: -255.611 Base-Backbone interact. energy: 0.977 local terms energy: -261.132702 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -68.572 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -844.485338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.485338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.707990 (E_RNA) where: Base-Base interactions energy: -600.474 where: short stacking energy: -267.073 Base-Backbone interact. energy: -0.585 local terms energy: -245.648595 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -70.789 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -788.729448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.729448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.905523 (E_RNA) where: Base-Base interactions energy: -584.461 where: short stacking energy: -256.559 Base-Backbone interact. energy: 1.820 local terms energy: -206.263691 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -769.045616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.045616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.510349 (E_RNA) where: Base-Base interactions energy: -571.735 where: short stacking energy: -251.839 Base-Backbone interact. energy: -0.943 local terms energy: -198.832316 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -59.730 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -754.450210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.450210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.096721 (E_RNA) where: Base-Base interactions energy: -533.977 where: short stacking energy: -217.963 Base-Backbone interact. energy: -2.081 local terms energy: -221.039012 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -58.820 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: 477 Temperature: 0.900000 Total energy: -951.539585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.539585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.788427 (E_RNA) where: Base-Base interactions energy: -670.258 where: short stacking energy: -306.370 Base-Backbone interact. energy: -1.469 local terms energy: -280.061471 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -59.251 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -84.787 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -930.057287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.057287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.258393 (E_RNA) where: Base-Base interactions energy: -638.545 where: short stacking energy: -290.279 Base-Backbone interact. energy: -1.106 local terms energy: -290.608380 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -63.113 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -80.056 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -902.578509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.578509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.946128 (E_RNA) where: Base-Base interactions energy: -643.901 where: short stacking energy: -293.324 Base-Backbone interact. energy: -1.212 local terms energy: -257.833541 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -69.223 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -874.565581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.565581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.033699 (E_RNA) where: Base-Base interactions energy: -630.066 where: short stacking energy: -275.326 Base-Backbone interact. energy: -0.203 local terms energy: -244.764751 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -72.501 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -842.934692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.934692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.771912 (E_RNA) where: Base-Base interactions energy: -601.045 where: short stacking energy: -272.689 Base-Backbone interact. energy: -1.026 local terms energy: -243.700520 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -72.938 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -805.454056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.454056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.136478 (E_RNA) where: Base-Base interactions energy: -553.987 where: short stacking energy: -247.896 Base-Backbone interact. energy: 1.213 local terms energy: -256.363197 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -59.668 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 3.682 (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: 5 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -750.997163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.997163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.648375 (E_RNA) where: Base-Base interactions energy: -534.369 where: short stacking energy: -234.163 Base-Backbone interact. energy: -1.181 local terms energy: -216.098059 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -66.275 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: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -727.191310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.191310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.799502 (E_RNA) where: Base-Base interactions energy: -527.677 where: short stacking energy: -220.327 Base-Backbone interact. energy: 1.934 local terms energy: -203.056633 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -56.667 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -931.746039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.746039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.378534 (E_RNA) where: Base-Base interactions energy: -650.287 where: short stacking energy: -305.696 Base-Backbone interact. energy: 1.004 local terms energy: -283.094913 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -58.159 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -85.079 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: 1 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -907.002358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.002358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.734625 (E_RNA) where: Base-Base interactions energy: -627.509 where: short stacking energy: -278.889 Base-Backbone interact. energy: -1.214 local terms energy: -279.011642 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -74.941 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: 478 Temperature: 1.028571 Total energy: -891.817311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.817311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.976822 (E_RNA) where: Base-Base interactions energy: -634.115 where: short stacking energy: -285.683 Base-Backbone interact. energy: -0.458 local terms energy: -257.403381 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -68.398 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -846.094018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.094018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.404429 (E_RNA) where: Base-Base interactions energy: -601.885 where: short stacking energy: -264.334 Base-Backbone interact. energy: -0.195 local terms energy: -244.324736 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -70.686 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -814.720432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.720432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.873332 (E_RNA) where: Base-Base interactions energy: -583.232 where: short stacking energy: -257.959 Base-Backbone interact. energy: -0.056 local terms energy: -233.585397 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -68.835 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -797.156205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.156205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.691744 (E_RNA) where: Base-Base interactions energy: -571.120 where: short stacking energy: -255.713 Base-Backbone interact. energy: 1.033 local terms energy: -229.604990 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -69.893 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -754.372402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.372402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.458285 (E_RNA) where: Base-Base interactions energy: -552.639 where: short stacking energy: -234.872 Base-Backbone interact. energy: 0.339 local terms energy: -203.157922 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -59.959 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -724.655236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.655236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.153622 (E_RNA) where: Base-Base interactions energy: -525.360 where: short stacking energy: -224.931 Base-Backbone interact. energy: -1.348 local terms energy: -198.445575 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -58.608 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: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -944.752539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.752539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.939039 (E_RNA) where: Base-Base interactions energy: -667.332 where: short stacking energy: -300.395 Base-Backbone interact. energy: -2.247 local terms energy: -275.360249 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -87.059 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -921.583634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.583634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.786697 (E_RNA) where: Base-Base interactions energy: -665.504 where: short stacking energy: -295.789 Base-Backbone interact. energy: -0.928 local terms energy: -255.355063 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -71.801 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: 1 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -899.670093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.670093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.945136 (E_RNA) where: Base-Base interactions energy: -633.470 where: short stacking energy: -277.071 Base-Backbone interact. energy: -0.980 local terms energy: -265.494230 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -76.806 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -851.608749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.608749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.090283 (E_RNA) where: Base-Base interactions energy: -619.695 where: short stacking energy: -273.969 Base-Backbone interact. energy: -0.270 local terms energy: -233.124653 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -63.555 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -850.273123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.273123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.935340 (E_RNA) where: Base-Base interactions energy: -624.290 where: short stacking energy: -271.760 Base-Backbone interact. energy: -1.224 local terms energy: -225.421088 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -72.583 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -816.630125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.630125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.532624 (E_RNA) where: Base-Base interactions energy: -591.692 where: short stacking energy: -263.064 Base-Backbone interact. energy: -1.160 local terms energy: -225.680777 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -67.307 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -753.517142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.517142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.941420 (E_RNA) where: Base-Base interactions energy: -547.868 where: short stacking energy: -238.986 Base-Backbone interact. energy: -1.662 local terms energy: -205.411050 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -60.254 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -762.002831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.002831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.918929 (E_RNA) where: Base-Base interactions energy: -546.724 where: short stacking energy: -233.346 Base-Backbone interact. energy: -2.368 local terms energy: -213.827407 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -59.120 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -943.344834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.344834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.429242 (E_RNA) where: Base-Base interactions energy: -666.925 where: short stacking energy: -309.089 Base-Backbone interact. energy: -1.408 local terms energy: -275.096258 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -40.754 tors. eta vs tors. theta energy: -82.732 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: 8 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -917.498396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.498396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.776390 (E_RNA) where: Base-Base interactions energy: -655.474 where: short stacking energy: -278.492 Base-Backbone interact. energy: -0.987 local terms energy: -261.315108 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -72.438 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -890.145591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.145591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.254607 (E_RNA) where: Base-Base interactions energy: -610.215 where: short stacking energy: -261.559 Base-Backbone interact. energy: -1.496 local terms energy: -279.542984 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -78.921 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: 4 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -869.761533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.761533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.984191 (E_RNA) where: Base-Base interactions energy: -615.821 where: short stacking energy: -272.011 Base-Backbone interact. energy: -0.477 local terms energy: -255.686762 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -73.039 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -832.482183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.482183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.395983 (E_RNA) where: Base-Base interactions energy: -596.767 where: short stacking energy: -248.212 Base-Backbone interact. energy: 0.603 local terms energy: -239.232101 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -70.212 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -792.956759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.956759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.559325 (E_RNA) where: Base-Base interactions energy: -576.330 where: short stacking energy: -249.679 Base-Backbone interact. energy: -0.387 local terms energy: -216.841717 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -60.143 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -748.277404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.277404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.350797 (E_RNA) where: Base-Base interactions energy: -541.571 where: short stacking energy: -230.703 Base-Backbone interact. energy: -0.559 local terms energy: -207.220380 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -60.773 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: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -730.065479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.065479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.782651 (E_RNA) where: Base-Base interactions energy: -526.627 where: short stacking energy: -228.356 Base-Backbone interact. energy: -0.147 local terms energy: -205.009032 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -66.003 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: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -934.712538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.712538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.416133 (E_RNA) where: Base-Base interactions energy: -660.085 where: short stacking energy: -293.347 Base-Backbone interact. energy: -1.665 local terms energy: -273.665989 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -80.905 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -918.936267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.936267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.375182 (E_RNA) where: Base-Base interactions energy: -658.821 where: short stacking energy: -298.012 Base-Backbone interact. energy: -1.974 local terms energy: -258.579808 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -73.022 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: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -871.988737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.988737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.198407 (E_RNA) where: Base-Base interactions energy: -625.354 where: short stacking energy: -281.979 Base-Backbone interact. energy: 1.185 local terms energy: -248.029159 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -72.039 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: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -855.780923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.780923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.192170 (E_RNA) where: Base-Base interactions energy: -611.527 where: short stacking energy: -275.091 Base-Backbone interact. energy: -0.210 local terms energy: -245.455292 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -75.093 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -809.074630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.074630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.658490 (E_RNA) where: Base-Base interactions energy: -566.936 where: short stacking energy: -236.506 Base-Backbone interact. energy: 2.467 local terms energy: -246.189459 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -63.019 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -798.045437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.045437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.971471 (E_RNA) where: Base-Base interactions energy: -570.677 where: short stacking energy: -253.296 Base-Backbone interact. energy: -0.161 local terms energy: -229.133248 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -751.596370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.596370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.503465 (E_RNA) where: Base-Base interactions energy: -536.616 where: short stacking energy: -225.484 Base-Backbone interact. energy: -2.251 local terms energy: -213.636852 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -63.503 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: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -723.247120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.247120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.059435 (E_RNA) where: Base-Base interactions energy: -494.301 where: short stacking energy: -209.518 Base-Backbone interact. energy: -1.086 local terms energy: -229.672772 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -68.027 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -939.175184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.175184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.562020 (E_RNA) where: Base-Base interactions energy: -662.293 where: short stacking energy: -301.209 Base-Backbone interact. energy: -0.025 local terms energy: -277.243506 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -62.341 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -78.087 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: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -937.203377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.203377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.544758 (E_RNA) where: Base-Base interactions energy: -651.353 where: short stacking energy: -297.593 Base-Backbone interact. energy: -0.569 local terms energy: -285.622509 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -89.085 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -878.838375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.838375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.156981 (E_RNA) where: Base-Base interactions energy: -633.147 where: short stacking energy: -281.657 Base-Backbone interact. energy: -0.449 local terms energy: -248.560791 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -74.782 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -850.045619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.045619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.193526 (E_RNA) where: Base-Base interactions energy: -586.297 where: short stacking energy: -248.182 Base-Backbone interact. energy: -1.446 local terms energy: -262.450379 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -72.972 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -836.801637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.801637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.791400 (E_RNA) where: Base-Base interactions energy: -597.164 where: short stacking energy: -272.453 Base-Backbone interact. energy: -0.617 local terms energy: -241.010412 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -74.228 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: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -795.270456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.270456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.601368 (E_RNA) where: Base-Base interactions energy: -557.696 where: short stacking energy: -248.248 Base-Backbone interact. energy: -0.477 local terms energy: -239.427628 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -729.403071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.403071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.795041 (E_RNA) where: Base-Base interactions energy: -533.334 where: short stacking energy: -228.431 Base-Backbone interact. energy: -1.146 local terms energy: -196.315562 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -54.904 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -748.601755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.601755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.660953 (E_RNA) where: Base-Base interactions energy: -533.785 where: short stacking energy: -230.456 Base-Backbone interact. energy: 0.749 local terms energy: -218.625303 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -62.343 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -935.123974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.123974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.748903 (E_RNA) where: Base-Base interactions energy: -668.434 where: short stacking energy: -291.893 Base-Backbone interact. energy: 0.706 local terms energy: -268.020871 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -64.254 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -75.119 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: 483 Temperature: 0.964286 Total energy: -933.190643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.190643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.297791 (E_RNA) where: Base-Base interactions energy: -650.792 where: short stacking energy: -286.847 Base-Backbone interact. energy: -1.860 local terms energy: -280.645638 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -84.852 Dist. restrs. and SS energy: 0.107 (S_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: 483 Temperature: 1.028571 Total energy: -895.248629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.248629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.396363 (E_RNA) where: Base-Base interactions energy: -643.464 where: short stacking energy: -295.430 Base-Backbone interact. energy: -0.595 local terms energy: -254.337070 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -79.356 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -855.343962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.343962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.026571 (E_RNA) where: Base-Base interactions energy: -606.322 where: short stacking energy: -245.982 Base-Backbone interact. energy: -1.736 local terms energy: -247.968625 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -74.632 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: 7 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -851.178993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.178993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.429805 (E_RNA) where: Base-Base interactions energy: -627.038 where: short stacking energy: -275.103 Base-Backbone interact. energy: -2.732 local terms energy: -223.659728 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -73.171 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -788.514079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.514079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.905521 (E_RNA) where: Base-Base interactions energy: -558.096 where: short stacking energy: -244.483 Base-Backbone interact. energy: -1.085 local terms energy: -230.725164 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -66.550 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -708.260883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.260883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.991612 (E_RNA) where: Base-Base interactions energy: -503.460 where: short stacking energy: -213.664 Base-Backbone interact. energy: -0.851 local terms energy: -205.680294 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -776.335315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.335315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.236650 (E_RNA) where: Base-Base interactions energy: -550.239 where: short stacking energy: -244.197 Base-Backbone interact. energy: 4.838 local terms energy: -232.836059 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -948.193900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.193900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.252895 (E_RNA) where: Base-Base interactions energy: -682.104 where: short stacking energy: -300.647 Base-Backbone interact. energy: 2.012 local terms energy: -268.160857 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -75.298 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -911.825584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.825584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.362419 (E_RNA) where: Base-Base interactions energy: -638.323 where: short stacking energy: -285.047 Base-Backbone interact. energy: -1.598 local terms energy: -272.440720 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -81.557 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -872.764505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.764505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.453129 (E_RNA) where: Base-Base interactions energy: -620.537 where: short stacking energy: -273.250 Base-Backbone interact. energy: -0.633 local terms energy: -254.282989 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -74.350 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -890.695322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.695322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.877329 (E_RNA) where: Base-Base interactions energy: -637.352 where: short stacking energy: -274.695 Base-Backbone interact. energy: -2.264 local terms energy: -251.261738 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -78.213 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: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -803.337146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.337146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.566940 (E_RNA) where: Base-Base interactions energy: -574.596 where: short stacking energy: -251.315 Base-Backbone interact. energy: -0.832 local terms energy: -229.138462 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -67.135 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: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -790.314536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.314536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.199164 (E_RNA) where: Base-Base interactions energy: -570.695 where: short stacking energy: -245.813 Base-Backbone interact. energy: -1.632 local terms energy: -219.872636 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -69.355 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: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -753.082651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.082651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.837092 (E_RNA) where: Base-Base interactions energy: -547.553 where: short stacking energy: -244.178 Base-Backbone interact. energy: -1.670 local terms energy: -205.613900 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -67.594 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -754.372743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.372743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.900485 (E_RNA) where: Base-Base interactions energy: -534.199 where: short stacking energy: -228.594 Base-Backbone interact. energy: 0.975 local terms energy: -223.676336 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -56.920 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -955.362204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.362204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.830756 (E_RNA) where: Base-Base interactions energy: -679.509 where: short stacking energy: -297.078 Base-Backbone interact. energy: -1.596 local terms energy: -274.726144 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -80.190 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -929.558831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.558831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.860206 (E_RNA) where: Base-Base interactions energy: -655.632 where: short stacking energy: -297.721 Base-Backbone interact. energy: -0.034 local terms energy: -274.193653 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -57.430 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -85.353 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -867.971803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.971803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.848594 (E_RNA) where: Base-Base interactions energy: -618.811 where: short stacking energy: -277.373 Base-Backbone interact. energy: -0.445 local terms energy: -250.592410 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -71.984 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -854.817288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.817288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.286526 (E_RNA) where: Base-Base interactions energy: -613.573 where: short stacking energy: -273.712 Base-Backbone interact. energy: -0.645 local terms energy: -241.069020 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -76.164 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: 485 Temperature: 1.157143 Total energy: -827.276766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.276766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.833576 (E_RNA) where: Base-Base interactions energy: -583.306 where: short stacking energy: -249.490 Base-Backbone interact. energy: -0.263 local terms energy: -244.265264 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -71.491 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -809.573766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.573766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.286158 (E_RNA) where: Base-Base interactions energy: -583.779 where: short stacking energy: -256.787 Base-Backbone interact. energy: -0.449 local terms energy: -227.057368 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -68.693 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -760.938517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.938517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.599561 (E_RNA) where: Base-Base interactions energy: -539.732 where: short stacking energy: -241.040 Base-Backbone interact. energy: -0.691 local terms energy: -222.176632 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -62.900 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -776.307794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.307794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.004322 (E_RNA) where: Base-Base interactions energy: -557.142 where: short stacking energy: -240.878 Base-Backbone interact. energy: 2.843 local terms energy: -224.705375 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -68.367 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: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -967.637481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.637481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.897151 (E_RNA) where: Base-Base interactions energy: -682.969 where: short stacking energy: -304.895 Base-Backbone interact. energy: -2.447 local terms energy: -282.480654 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -78.876 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -920.152564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.152564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.472728 (E_RNA) where: Base-Base interactions energy: -644.116 where: short stacking energy: -283.979 Base-Backbone interact. energy: 0.342 local terms energy: -276.698669 where: bonds (distance) C4'-P energy: -60.012 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -80.709 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: 1 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -907.592475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.592475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.211929 (E_RNA) where: Base-Base interactions energy: -624.319 where: short stacking energy: -288.383 Base-Backbone interact. energy: -1.600 local terms energy: -282.292480 where: bonds (distance) C4'-P energy: -56.564 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -81.213 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: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -853.449519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.449519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.366629 (E_RNA) where: Base-Base interactions energy: -603.209 where: short stacking energy: -260.070 Base-Backbone interact. energy: -0.390 local terms energy: -252.767511 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -43.454 tors. eta vs tors. theta energy: -66.663 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -841.257141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.257141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.136142 (E_RNA) where: Base-Base interactions energy: -590.110 where: short stacking energy: -275.217 Base-Backbone interact. energy: -0.573 local terms energy: -251.452643 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -74.449 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: 2 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -796.641385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.641385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.404375 (E_RNA) where: Base-Base interactions energy: -561.967 where: short stacking energy: -241.317 Base-Backbone interact. energy: -1.150 local terms energy: -235.288111 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -784.063784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.063784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.789281 (E_RNA) where: Base-Base interactions energy: -557.290 where: short stacking energy: -248.019 Base-Backbone interact. energy: -2.036 local terms energy: -226.462987 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -64.333 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -748.760996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.760996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.387187 (E_RNA) where: Base-Base interactions energy: -552.459 where: short stacking energy: -226.943 Base-Backbone interact. energy: -0.893 local terms energy: -197.035627 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -55.888 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -959.222402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.222402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.425142 (E_RNA) where: Base-Base interactions energy: -682.955 where: short stacking energy: -301.258 Base-Backbone interact. energy: 1.116 local terms energy: -277.585554 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -54.713 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -45.127 tors. eta vs tors. theta energy: -72.973 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -918.442043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.442043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.843642 (E_RNA) where: Base-Base interactions energy: -646.779 where: short stacking energy: -292.421 Base-Backbone interact. energy: -2.763 local terms energy: -269.301583 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -78.152 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: 1 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -897.588816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.588816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.108124 (E_RNA) where: Base-Base interactions energy: -641.070 where: short stacking energy: -289.692 Base-Backbone interact. energy: 0.102 local terms energy: -257.139665 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -81.529 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: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -872.627018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.627018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.906138 (E_RNA) where: Base-Base interactions energy: -602.412 where: short stacking energy: -277.349 Base-Backbone interact. energy: -0.417 local terms energy: -270.077323 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -79.911 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: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -828.082786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.082786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.993547 (E_RNA) where: Base-Base interactions energy: -590.595 where: short stacking energy: -256.796 Base-Backbone interact. energy: -1.034 local terms energy: -239.364620 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -74.982 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -816.094173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.094173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.179541 (E_RNA) where: Base-Base interactions energy: -579.465 where: short stacking energy: -240.457 Base-Backbone interact. energy: -1.504 local terms energy: -236.210349 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -62.256 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: 5 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -777.318114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.318114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.189285 (E_RNA) where: Base-Base interactions energy: -546.331 where: short stacking energy: -252.296 Base-Backbone interact. energy: -1.193 local terms energy: -231.665460 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -65.064 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: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -700.028291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.028291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.451232 (E_RNA) where: Base-Base interactions energy: -501.110 where: short stacking energy: -215.323 Base-Backbone interact. energy: -1.930 local terms energy: -198.411128 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -49.458 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: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -937.191330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.191330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.426116 (E_RNA) where: Base-Base interactions energy: -657.251 where: short stacking energy: -290.687 Base-Backbone interact. energy: -1.591 local terms energy: -278.584860 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -81.543 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: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -929.466172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.466172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.884533 (E_RNA) where: Base-Base interactions energy: -651.461 where: short stacking energy: -285.756 Base-Backbone interact. energy: -1.776 local terms energy: -276.647965 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -60.849 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -71.917 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: 1 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -885.073444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.073444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.719734 (E_RNA) where: Base-Base interactions energy: -623.254 where: short stacking energy: -276.597 Base-Backbone interact. energy: -2.261 local terms energy: -260.205087 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -69.851 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: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -870.232187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.232187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.845739 (E_RNA) where: Base-Base interactions energy: -613.081 where: short stacking energy: -276.825 Base-Backbone interact. energy: -2.468 local terms energy: -255.296839 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -76.193 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -832.292303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.292303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.723503 (E_RNA) where: Base-Base interactions energy: -588.624 where: short stacking energy: -258.092 Base-Backbone interact. energy: -0.608 local terms energy: -245.491150 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -75.240 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: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -804.710268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.710268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.210350 (E_RNA) where: Base-Base interactions energy: -558.774 where: short stacking energy: -246.721 Base-Backbone interact. energy: 0.300 local terms energy: -251.736360 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -71.167 Dist. restrs. and SS energy: 5.500 (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: 488 Temperature: 1.285714 Total energy: -753.350351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.350351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.317972 (E_RNA) where: Base-Base interactions energy: -543.749 where: short stacking energy: -249.073 Base-Backbone interact. energy: -0.551 local terms energy: -210.017965 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -58.585 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: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -704.901699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.901699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.432439 (E_RNA) where: Base-Base interactions energy: -502.783 where: short stacking energy: -204.364 Base-Backbone interact. energy: 0.163 local terms energy: -202.813071 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -941.545805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.545805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.935227 (E_RNA) where: Base-Base interactions energy: -652.084 where: short stacking energy: -292.970 Base-Backbone interact. energy: -1.959 local terms energy: -287.891877 where: bonds (distance) C4'-P energy: -59.558 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -82.251 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -890.952418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.952418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.211430 (E_RNA) where: Base-Base interactions energy: -624.413 where: short stacking energy: -275.545 Base-Backbone interact. energy: -0.638 local terms energy: -266.160549 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -75.771 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -912.980263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.980263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.358543 (E_RNA) where: Base-Base interactions energy: -642.242 where: short stacking energy: -284.750 Base-Backbone interact. energy: -0.061 local terms energy: -271.055722 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -68.546 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -863.684365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.684365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.740742 (E_RNA) where: Base-Base interactions energy: -599.834 where: short stacking energy: -271.590 Base-Backbone interact. energy: -1.647 local terms energy: -263.259690 where: bonds (distance) C4'-P energy: -54.797 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -77.114 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: 4 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -845.225859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.225859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.588534 (E_RNA) where: Base-Base interactions energy: -606.663 where: short stacking energy: -268.555 Base-Backbone interact. energy: -0.506 local terms energy: -239.419178 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -73.448 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: 2 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -770.521205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.521205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.186332 (E_RNA) where: Base-Base interactions energy: -560.234 where: short stacking energy: -245.092 Base-Backbone interact. energy: -0.171 local terms energy: -213.781476 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -60.034 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -735.820220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.820220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.974486 (E_RNA) where: Base-Base interactions energy: -527.398 where: short stacking energy: -218.361 Base-Backbone interact. energy: -1.782 local terms energy: -207.794950 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -59.716 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: 489 Temperature: 1.350000 Total energy: -743.280924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.280924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.883473 (E_RNA) where: Base-Base interactions energy: -539.824 where: short stacking energy: -233.675 Base-Backbone interact. energy: -1.130 local terms energy: -204.929556 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -64.630 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: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -937.755288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.755288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.073844 (E_RNA) where: Base-Base interactions energy: -665.338 where: short stacking energy: -292.226 Base-Backbone interact. energy: -2.903 local terms energy: -269.832866 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -79.175 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -897.495257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.495257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.729825 (E_RNA) where: Base-Base interactions energy: -625.388 where: short stacking energy: -269.135 Base-Backbone interact. energy: -0.622 local terms energy: -271.719732 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -59.434 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -81.714 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: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -900.759285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.759285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.262366 (E_RNA) where: Base-Base interactions energy: -647.124 where: short stacking energy: -277.315 Base-Backbone interact. energy: -1.657 local terms energy: -252.481339 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -70.122 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: 7 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -875.073290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.073290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.308978 (E_RNA) where: Base-Base interactions energy: -626.631 where: short stacking energy: -281.983 Base-Backbone interact. energy: -1.247 local terms energy: -247.431617 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -78.714 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -846.293445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.293445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.020525 (E_RNA) where: Base-Base interactions energy: -603.100 where: short stacking energy: -273.871 Base-Backbone interact. energy: 0.704 local terms energy: -245.624163 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -76.318 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: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -764.588825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.588825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.956356 (E_RNA) where: Base-Base interactions energy: -535.823 where: short stacking energy: -241.008 Base-Backbone interact. energy: -0.519 local terms energy: -229.614105 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -65.459 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: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -769.196718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.196718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.798147 (E_RNA) where: Base-Base interactions energy: -557.335 where: short stacking energy: -233.217 Base-Backbone interact. energy: -1.345 local terms energy: -212.118010 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -690.969259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.969259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.192841 (E_RNA) where: Base-Base interactions energy: -487.410 where: short stacking energy: -209.901 Base-Backbone interact. energy: 0.271 local terms energy: -205.053440 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -938.721650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.721650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.153437 (E_RNA) where: Base-Base interactions energy: -647.787 where: short stacking energy: -285.691 Base-Backbone interact. energy: -2.683 local terms energy: -288.683387 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -83.537 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -909.316687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.316687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.854592 (E_RNA) where: Base-Base interactions energy: -641.320 where: short stacking energy: -298.044 Base-Backbone interact. energy: -0.431 local terms energy: -268.104046 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -41.708 tors. eta vs tors. theta energy: -83.699 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: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -885.482472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.482472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.775189 (E_RNA) where: Base-Base interactions energy: -618.260 where: short stacking energy: -271.591 Base-Backbone interact. energy: -0.994 local terms energy: -266.521579 where: bonds (distance) C4'-P energy: -55.850 bonds (distance) P-C4' energy: -57.602 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -68.730 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -861.590937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.590937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.004303 (E_RNA) where: Base-Base interactions energy: -609.523 where: short stacking energy: -269.061 Base-Backbone interact. energy: -1.240 local terms energy: -251.241439 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -58.788 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -80.218 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -846.181683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.181683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.058316 (E_RNA) where: Base-Base interactions energy: -608.723 where: short stacking energy: -256.361 Base-Backbone interact. energy: -0.899 local terms energy: -237.436019 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -69.058 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -772.467138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.467138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.826758 (E_RNA) where: Base-Base interactions energy: -554.342 where: short stacking energy: -238.207 Base-Backbone interact. energy: -0.915 local terms energy: -218.569816 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -61.281 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: 2 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -774.699478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.699478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.915406 (E_RNA) where: Base-Base interactions energy: -546.394 where: short stacking energy: -233.280 Base-Backbone interact. energy: 0.395 local terms energy: -231.916416 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -694.543664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.543664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.184979 (E_RNA) where: Base-Base interactions energy: -499.321 where: short stacking energy: -212.843 Base-Backbone interact. energy: -0.840 local terms energy: -195.023699 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -60.805 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -933.637743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.637743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.138304 (E_RNA) where: Base-Base interactions energy: -661.255 where: short stacking energy: -295.222 Base-Backbone interact. energy: -1.399 local terms energy: -271.483804 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -84.633 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: 1 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -920.192884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.192884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.371214 (E_RNA) where: Base-Base interactions energy: -643.099 where: short stacking energy: -290.298 Base-Backbone interact. energy: -0.057 local terms energy: -277.215237 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -62.399 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -85.299 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: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -883.923559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.923559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.383418 (E_RNA) where: Base-Base interactions energy: -628.889 where: short stacking energy: -274.597 Base-Backbone interact. energy: -0.213 local terms energy: -255.281525 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -68.368 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -850.991285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.991285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.392731 (E_RNA) where: Base-Base interactions energy: -615.154 where: short stacking energy: -276.454 Base-Backbone interact. energy: -0.594 local terms energy: -235.643928 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -75.733 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -809.337248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.337248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.583906 (E_RNA) where: Base-Base interactions energy: -584.936 where: short stacking energy: -263.871 Base-Backbone interact. energy: -0.440 local terms energy: -227.207514 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -67.476 Dist. restrs. and SS energy: 3.247 (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: 4 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -815.006024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.006024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.963168 (E_RNA) where: Base-Base interactions energy: -592.641 where: short stacking energy: -260.811 Base-Backbone interact. energy: -0.571 local terms energy: -222.751113 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -67.153 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: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -716.284392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.284392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.591004 (E_RNA) where: Base-Base interactions energy: -505.356 where: short stacking energy: -212.559 Base-Backbone interact. energy: -0.125 local terms energy: -212.109912 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -56.929 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: 492 Temperature: 1.350000 Total energy: -749.391830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.391830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.416754 (E_RNA) where: Base-Base interactions energy: -533.771 where: short stacking energy: -226.423 Base-Backbone interact. energy: -0.413 local terms energy: -218.232358 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -55.962 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -942.778454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.778454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.047197 (E_RNA) where: Base-Base interactions energy: -666.951 where: short stacking energy: -297.086 Base-Backbone interact. energy: -1.891 local terms energy: -274.205434 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -78.651 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: 1 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -928.888051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.888051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.110063 (E_RNA) where: Base-Base interactions energy: -644.857 where: short stacking energy: -298.492 Base-Backbone interact. energy: -0.960 local terms energy: -283.293496 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -82.901 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: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -920.736619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.736619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.780520 (E_RNA) where: Base-Base interactions energy: -650.700 where: short stacking energy: -270.871 Base-Backbone interact. energy: -0.768 local terms energy: -269.311934 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -72.502 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -838.332870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.332870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.779786 (E_RNA) where: Base-Base interactions energy: -597.036 where: short stacking energy: -261.639 Base-Backbone interact. energy: 2.001 local terms energy: -244.744488 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -67.118 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -805.652226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.652226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.018653 (E_RNA) where: Base-Base interactions energy: -570.502 where: short stacking energy: -255.738 Base-Backbone interact. energy: -1.125 local terms energy: -234.391348 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -66.988 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -819.337034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.337034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.052367 (E_RNA) where: Base-Base interactions energy: -594.176 where: short stacking energy: -254.245 Base-Backbone interact. energy: 0.622 local terms energy: -226.497803 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -69.554 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: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -733.787450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.787450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.873729 (E_RNA) where: Base-Base interactions energy: -525.733 where: short stacking energy: -236.306 Base-Backbone interact. energy: -0.492 local terms energy: -208.648600 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -55.946 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: 493 Temperature: 1.350000 Total energy: -723.919969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.919969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.624148 (E_RNA) where: Base-Base interactions energy: -499.493 where: short stacking energy: -229.706 Base-Backbone interact. energy: -0.128 local terms energy: -228.002393 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -55.114 Dist. restrs. and SS energy: 3.704 (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: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -941.963156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.963156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.208147 (E_RNA) where: Base-Base interactions energy: -661.186 where: short stacking energy: -298.524 Base-Backbone interact. energy: -0.306 local terms energy: -280.716167 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -41.255 tors. eta vs tors. theta energy: -84.130 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: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -911.881777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.881777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.184143 (E_RNA) where: Base-Base interactions energy: -637.330 where: short stacking energy: -283.500 Base-Backbone interact. energy: -1.404 local terms energy: -273.450299 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -78.937 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -875.663072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.663072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.239898 (E_RNA) where: Base-Base interactions energy: -618.997 where: short stacking energy: -279.074 Base-Backbone interact. energy: -1.983 local terms energy: -256.259215 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -74.354 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: 8 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -904.600700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.600700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.144233 (E_RNA) where: Base-Base interactions energy: -641.231 where: short stacking energy: -275.172 Base-Backbone interact. energy: -1.309 local terms energy: -262.604638 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -75.566 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: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -832.614861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.614861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.456471 (E_RNA) where: Base-Base interactions energy: -604.140 where: short stacking energy: -269.398 Base-Backbone interact. energy: -0.551 local terms energy: -229.765082 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -67.804 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -801.091592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.091592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.691679 (E_RNA) where: Base-Base interactions energy: -581.385 where: short stacking energy: -263.931 Base-Backbone interact. energy: 1.032 local terms energy: -222.338607 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -60.815 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: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -748.500832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.500832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.404950 (E_RNA) where: Base-Base interactions energy: -527.909 where: short stacking energy: -241.875 Base-Backbone interact. energy: -0.585 local terms energy: -223.911185 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -63.183 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -682.701500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.701500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.043543 (E_RNA) where: Base-Base interactions energy: -485.168 where: short stacking energy: -223.261 Base-Backbone interact. energy: -1.208 local terms energy: -197.667102 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -59.284 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -944.949283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.949283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.172097 (E_RNA) where: Base-Base interactions energy: -663.229 where: short stacking energy: -307.626 Base-Backbone interact. energy: 0.029 local terms energy: -281.971979 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -60.815 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -84.741 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -922.354348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.354348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.494361 (E_RNA) where: Base-Base interactions energy: -657.222 where: short stacking energy: -291.386 Base-Backbone interact. energy: -0.075 local terms energy: -265.198036 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -62.119 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -81.848 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -870.767513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.767513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.861180 (E_RNA) where: Base-Base interactions energy: -624.027 where: short stacking energy: -273.491 Base-Backbone interact. energy: 0.120 local terms energy: -248.954042 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -73.828 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -841.511498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.511498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.214834 (E_RNA) where: Base-Base interactions energy: -588.606 where: short stacking energy: -243.156 Base-Backbone interact. energy: -0.674 local terms energy: -253.935106 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -70.047 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: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -830.339330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.339330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.837911 (E_RNA) where: Base-Base interactions energy: -586.327 where: short stacking energy: -268.861 Base-Backbone interact. energy: 0.988 local terms energy: -245.498557 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -72.218 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: 7 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -811.327035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.327035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.267194 (E_RNA) where: Base-Base interactions energy: -573.173 where: short stacking energy: -236.145 Base-Backbone interact. energy: -1.732 local terms energy: -237.362273 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -64.706 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: 495 Temperature: 1.285714 Total energy: -742.912335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.912335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.369780 (E_RNA) where: Base-Base interactions energy: -524.748 where: short stacking energy: -232.112 Base-Backbone interact. energy: -0.176 local terms energy: -221.446399 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -657.955536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.955536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.669806 (E_RNA) where: Base-Base interactions energy: -461.295 where: short stacking energy: -190.880 Base-Backbone interact. energy: 1.835 local terms energy: -200.209711 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -45.617 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: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -955.345438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.345438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.650391 (E_RNA) where: Base-Base interactions energy: -681.120 where: short stacking energy: -292.154 Base-Backbone interact. energy: 0.506 local terms energy: -275.036171 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -44.366 tors. eta vs tors. theta energy: -76.797 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: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -901.930005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.930005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.114066 (E_RNA) where: Base-Base interactions energy: -642.091 where: short stacking energy: -295.744 Base-Backbone interact. energy: -0.074 local terms energy: -259.948869 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -77.604 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: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -884.937294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.937294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.196141 (E_RNA) where: Base-Base interactions energy: -617.835 where: short stacking energy: -274.876 Base-Backbone interact. energy: -0.176 local terms energy: -270.184462 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -70.951 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -848.825178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.825178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.633189 (E_RNA) where: Base-Base interactions energy: -605.433 where: short stacking energy: -260.792 Base-Backbone interact. energy: -1.669 local terms energy: -242.531897 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -61.465 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -847.345917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.345917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.796420 (E_RNA) where: Base-Base interactions energy: -593.478 where: short stacking energy: -264.563 Base-Backbone interact. energy: 0.228 local terms energy: -254.546291 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -815.770269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.770269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.404180 (E_RNA) where: Base-Base interactions energy: -583.487 where: short stacking energy: -257.768 Base-Backbone interact. energy: -1.805 local terms energy: -231.112998 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -68.605 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -784.415743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.415743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.487309 (E_RNA) where: Base-Base interactions energy: -558.753 where: short stacking energy: -245.538 Base-Backbone interact. energy: -0.876 local terms energy: -227.858469 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -68.399 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -705.818942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.818942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.511044 (E_RNA) where: Base-Base interactions energy: -497.036 where: short stacking energy: -217.952 Base-Backbone interact. energy: -0.411 local terms energy: -209.064682 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -949.654814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.654814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.767564 (E_RNA) where: Base-Base interactions energy: -656.824 where: short stacking energy: -276.497 Base-Backbone interact. energy: -2.967 local terms energy: -289.976769 where: bonds (distance) C4'-P energy: -52.498 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -46.845 tors. eta vs tors. theta energy: -80.112 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -900.282088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.282088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.698134 (E_RNA) where: Base-Base interactions energy: -646.811 where: short stacking energy: -292.857 Base-Backbone interact. energy: -0.380 local terms energy: -253.507094 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -75.721 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -889.756423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.756423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.481368 (E_RNA) where: Base-Base interactions energy: -626.728 where: short stacking energy: -282.608 Base-Backbone interact. energy: -1.229 local terms energy: -264.524320 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -77.654 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: 4 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -847.366454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.366454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.724528 (E_RNA) where: Base-Base interactions energy: -612.598 where: short stacking energy: -261.521 Base-Backbone interact. energy: -1.333 local terms energy: -233.793741 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -71.347 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -825.331271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.331271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.149758 (E_RNA) where: Base-Base interactions energy: -599.583 where: short stacking energy: -258.568 Base-Backbone interact. energy: 1.670 local terms energy: -228.236499 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -68.481 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -807.977880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.977880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.800467 (E_RNA) where: Base-Base interactions energy: -574.620 where: short stacking energy: -264.028 Base-Backbone interact. energy: -0.834 local terms energy: -235.346623 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -64.171 Dist. restrs. and SS energy: 2.823 (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: 7 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -757.441103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.441103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.647970 (E_RNA) where: Base-Base interactions energy: -550.097 where: short stacking energy: -250.936 Base-Backbone interact. energy: 0.332 local terms energy: -208.883008 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -60.865 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: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -719.880113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.880113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.463856 (E_RNA) where: Base-Base interactions energy: -512.644 where: short stacking energy: -229.274 Base-Backbone interact. energy: 0.107 local terms energy: -207.927202 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -60.899 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: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -961.810152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.810152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.926176 (E_RNA) where: Base-Base interactions energy: -668.387 where: short stacking energy: -296.317 Base-Backbone interact. energy: -4.464 local terms energy: -289.075047 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -84.569 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -908.142657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.142657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.562617 (E_RNA) where: Base-Base interactions energy: -639.469 where: short stacking energy: -290.269 Base-Backbone interact. energy: -0.133 local terms energy: -268.961328 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -81.426 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: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -871.699151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.699151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.692989 (E_RNA) where: Base-Base interactions energy: -613.315 where: short stacking energy: -271.132 Base-Backbone interact. energy: -1.566 local terms energy: -257.811304 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -75.578 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: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -876.888354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.888354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.144572 (E_RNA) where: Base-Base interactions energy: -625.582 where: short stacking energy: -275.955 Base-Backbone interact. energy: -0.712 local terms energy: -250.850817 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -77.768 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: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -830.915380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.915380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.265329 (E_RNA) where: Base-Base interactions energy: -595.790 where: short stacking energy: -255.452 Base-Backbone interact. energy: -1.826 local terms energy: -233.649001 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -67.159 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: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -779.535220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.535220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.515942 (E_RNA) where: Base-Base interactions energy: -551.009 where: short stacking energy: -223.709 Base-Backbone interact. energy: -0.530 local terms energy: -229.976996 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -63.634 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -764.136957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.136957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.478563 (E_RNA) where: Base-Base interactions energy: -561.786 where: short stacking energy: -237.888 Base-Backbone interact. energy: -0.381 local terms energy: -202.311057 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -60.491 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -689.349793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.349793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.063330 (E_RNA) where: Base-Base interactions energy: -514.088 where: short stacking energy: -231.049 Base-Backbone interact. energy: -0.719 local terms energy: -185.256007 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 10.714 (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: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -944.467228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.467228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.699289 (E_RNA) where: Base-Base interactions energy: -674.781 where: short stacking energy: -287.500 Base-Backbone interact. energy: -1.960 local terms energy: -267.958469 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -77.495 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -906.732918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.732918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.959377 (E_RNA) where: Base-Base interactions energy: -641.194 where: short stacking energy: -292.647 Base-Backbone interact. energy: -0.272 local terms energy: -265.492860 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -81.929 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -881.306116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.306116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.944824 (E_RNA) where: Base-Base interactions energy: -623.782 where: short stacking energy: -270.116 Base-Backbone interact. energy: -0.652 local terms energy: -257.510688 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -78.579 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: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -874.671342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.671342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.409752 (E_RNA) where: Base-Base interactions energy: -615.792 where: short stacking energy: -281.849 Base-Backbone interact. energy: -0.486 local terms energy: -259.131867 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -76.645 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -864.315843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.315843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.664654 (E_RNA) where: Base-Base interactions energy: -614.693 where: short stacking energy: -267.483 Base-Backbone interact. energy: 1.851 local terms energy: -251.823095 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -771.041711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.041711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.205353 (E_RNA) where: Base-Base interactions energy: -537.462 where: short stacking energy: -229.328 Base-Backbone interact. energy: 1.810 local terms energy: -236.553186 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -63.852 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: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -763.964914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.964914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.372414 (E_RNA) where: Base-Base interactions energy: -541.100 where: short stacking energy: -235.987 Base-Backbone interact. energy: -1.154 local terms energy: -222.118780 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -55.518 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: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -678.812055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.812055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.319128 (E_RNA) where: Base-Base interactions energy: -503.566 where: short stacking energy: -223.243 Base-Backbone interact. energy: -0.457 local terms energy: -179.296266 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -53.954 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -939.799428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.799428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.048536 (E_RNA) where: Base-Base interactions energy: -660.542 where: short stacking energy: -300.196 Base-Backbone interact. energy: -1.112 local terms energy: -278.394925 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -58.273 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -84.011 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -923.487056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.487056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.647222 (E_RNA) where: Base-Base interactions energy: -637.861 where: short stacking energy: -281.073 Base-Backbone interact. energy: -2.029 local terms energy: -283.757288 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -45.487 tors. eta vs tors. theta energy: -82.570 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -896.514843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.514843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.103873 (E_RNA) where: Base-Base interactions energy: -629.786 where: short stacking energy: -277.779 Base-Backbone interact. energy: -0.858 local terms energy: -267.459530 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -78.467 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: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -883.595755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.595755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.399977 (E_RNA) where: Base-Base interactions energy: -617.603 where: short stacking energy: -277.638 Base-Backbone interact. energy: -0.612 local terms energy: -266.185259 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -78.214 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: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -855.956714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.956714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.930199 (E_RNA) where: Base-Base interactions energy: -600.888 where: short stacking energy: -262.818 Base-Backbone interact. energy: -0.413 local terms energy: -255.629094 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -71.509 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -773.434646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.434646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.178039 (E_RNA) where: Base-Base interactions energy: -556.749 where: short stacking energy: -244.160 Base-Backbone interact. energy: -0.607 local terms energy: -218.822769 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -64.000 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -774.203003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.203003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.578781 (E_RNA) where: Base-Base interactions energy: -549.653 where: short stacking energy: -246.546 Base-Backbone interact. energy: -0.088 local terms energy: -224.838443 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -66.208 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -769.460956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.460956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.097817 (E_RNA) where: Base-Base interactions energy: -564.688 where: short stacking energy: -245.663 Base-Backbone interact. energy: -1.300 local terms energy: -204.109436 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -941.156030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.156030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.214833 (E_RNA) where: Base-Base interactions energy: -655.893 where: short stacking energy: -295.333 Base-Backbone interact. energy: -1.565 local terms energy: -283.756803 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -82.037 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -925.960917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.960917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.186408 (E_RNA) where: Base-Base interactions energy: -653.264 where: short stacking energy: -298.636 Base-Backbone interact. energy: -2.724 local terms energy: -270.198495 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -82.806 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -874.976380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.976380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.868320 (E_RNA) where: Base-Base interactions energy: -622.096 where: short stacking energy: -279.499 Base-Backbone interact. energy: 4.992 local terms energy: -259.764448 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -78.735 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -872.287303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.287303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.563352 (E_RNA) where: Base-Base interactions energy: -639.267 where: short stacking energy: -269.874 Base-Backbone interact. energy: 0.637 local terms energy: -233.933718 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -69.909 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -852.318592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.318592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.532254 (E_RNA) where: Base-Base interactions energy: -607.515 where: short stacking energy: -267.296 Base-Backbone interact. energy: -0.886 local terms energy: -244.131010 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -73.013 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: 7 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -799.534437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.534437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.484103 (E_RNA) where: Base-Base interactions energy: -564.864 where: short stacking energy: -248.632 Base-Backbone interact. energy: -1.948 local terms energy: -233.672451 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -65.425 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -777.701490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.701490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.779101 (E_RNA) where: Base-Base interactions energy: -559.064 where: short stacking energy: -223.238 Base-Backbone interact. energy: -1.403 local terms energy: -219.312107 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -60.874 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -731.802603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.802603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.831288 (E_RNA) where: Base-Base interactions energy: -515.139 where: short stacking energy: -224.528 Base-Backbone interact. energy: -0.729 local terms energy: -216.963493 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -61.903 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) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 3701944 moves confirmed later: 4103759 all moves confirmed: 7805703 percent of confirmed moves: 9.757129 current total energy: -883.230084 recalc. total energy: -883.230084 replica 1 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 3740846 moves confirmed later: 4173059 all moves confirmed: 7913905 percent of confirmed moves: 9.892381 current total energy: -896.195795 recalc. total energy: -896.195795 replica 6 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 3889815 moves confirmed later: 4348735 all moves confirmed: 8238550 percent of confirmed moves: 10.298187 current total energy: -828.962451 recalc. total energy: -828.962451 replica 8 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 3463156 moves confirmed later: 3786495 all moves confirmed: 7249651 percent of confirmed moves: 9.062064 current total energy: -824.856925 recalc. total energy: -824.856925 replica 7 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 3627521 moves confirmed later: 3986603 all moves confirmed: 7614124 percent of confirmed moves: 9.517655 current total energy: -753.814190 recalc. total energy: -753.814190 replica 4 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 3707828 moves confirmed later: 4139605 all moves confirmed: 7847433 percent of confirmed moves: 9.809291 current total energy: -763.019639 recalc. total energy: -763.019639 replica 5 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 3944195 moves confirmed later: 4456748 all moves confirmed: 8400943 percent of confirmed moves: 10.501179 current total energy: -697.469711 recalc. total energy: -697.469711 replica 2 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 3493593 moves confirmed later: 3838640 all moves confirmed: 7332233 percent of confirmed moves: 9.165291 current total energy: -693.215505 recalc. total energy: -693.215505 out arg RESULTS//1/S7_RNA-eef35119_01 Time of doing 800000 iterations: 1053.311 seconds