SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa: 1 curr_seq: _CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((.......)))......)))))))))))))_ nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa: 1 curr_seq: _CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((.......)))......)))))))))))))_ nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa: 1 curr_seq: _CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((.......)))......)))))))))))))_ nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa: 1 curr_seq: _CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((.......)))......)))))))))))))_ nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa: 1 curr_seq: _CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((.......)))......)))))))))))))_ nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa: 1 curr_seq: _CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((.......)))......)))))))))))))_ nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa: 1 curr_seq: _CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((.......)))......)))))))))))))_ nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa: 1 curr_seq: _CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((.......)))......)))))))))))))_ nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa: 1 curr_seq: _CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((.......)))......)))))))))))))_ nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/cir-top-805780c3/inputs/seq.fa: 1 curr_seq: _CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCAUCAUUCCAGGCACAGAACGCCAGAAAAUGGAAUGGUGCUG 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((((((((.......)))......)))))))))))))_ nucl1: 15, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 13, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 12, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 11, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 8, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 7, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 450.598414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 450.598414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.011054 (E_RNA) where: Base-Base interactions energy: -9.515 where: short stacking energy: -9.515 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 635.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 450.598414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 450.598414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.011054 (E_RNA) where: Base-Base interactions energy: -9.515 where: short stacking energy: -9.515 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 635.609 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 450.598414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 450.598414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.011054 (E_RNA) where: Base-Base interactions energy: -9.515 where: short stacking energy: -9.515 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 635.609 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 450.598414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 450.598414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.011054 (E_RNA) where: Base-Base interactions energy: -9.515 where: short stacking energy: -9.515 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 635.609 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 450.598414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 450.598414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.011054 (E_RNA) where: Base-Base interactions energy: -9.515 where: short stacking energy: -9.515 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 635.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 450.598414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 450.598414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.011054 (E_RNA) where: Base-Base interactions energy: -9.515 where: short stacking energy: -9.515 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 635.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 450.598414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 450.598414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.011054 (E_RNA) where: Base-Base interactions energy: -9.515 where: short stacking energy: -9.515 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 635.609 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 450.598414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 450.598414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.011054 (E_RNA) where: Base-Base interactions energy: -9.515 where: short stacking energy: -9.515 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 635.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 450.598414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 450.598414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.011054 (E_RNA) where: Base-Base interactions energy: -9.515 where: short stacking energy: -9.515 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 635.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 450.598414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 450.598414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.011054 (E_RNA) where: Base-Base interactions energy: -9.515 where: short stacking energy: -9.515 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 635.609 (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: 2 Temperature: 0.900000 Total energy: -381.012687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.012687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.816761 (E_RNA) where: Base-Base interactions energy: -259.149 where: short stacking energy: -108.644 Base-Backbone interact. energy: 2.217 local terms energy: -138.884465 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 14.804 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -423.648557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.648557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.868932 (E_RNA) where: Base-Base interactions energy: -292.235 where: short stacking energy: -131.992 Base-Backbone interact. energy: -0.860 local terms energy: -133.774249 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -33.263 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -357.020801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.020801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.671768 (E_RNA) where: Base-Base interactions energy: -246.639 where: short stacking energy: -85.286 Base-Backbone interact. energy: 0.559 local terms energy: -115.591467 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -321.928020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.928020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.241546 (E_RNA) where: Base-Base interactions energy: -230.229 where: short stacking energy: -88.835 Base-Backbone interact. energy: 1.310 local terms energy: -103.322720 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 10.314 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -412.165958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.165958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.651824 (E_RNA) where: Base-Base interactions energy: -295.430 where: short stacking energy: -127.879 Base-Backbone interact. energy: -0.019 local terms energy: -123.202600 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 6.486 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -331.848177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.848177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.085032 (E_RNA) where: Base-Base interactions energy: -222.790 where: short stacking energy: -89.609 Base-Backbone interact. energy: -0.268 local terms energy: -119.026646 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 10.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -348.704503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.704503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.285756 (E_RNA) where: Base-Base interactions energy: -245.339 where: short stacking energy: -89.634 Base-Backbone interact. energy: -0.161 local terms energy: -110.785628 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -358.278956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.278956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.843817 (E_RNA) where: Base-Base interactions energy: -254.325 where: short stacking energy: -114.080 Base-Backbone interact. energy: -0.870 local terms energy: -109.649141 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -304.957563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.957563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.445624 (E_RNA) where: Base-Base interactions energy: -209.141 where: short stacking energy: -81.085 Base-Backbone interact. energy: -0.235 local terms energy: -102.069424 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -297.654609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.654609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.851511 (E_RNA) where: Base-Base interactions energy: -204.589 where: short stacking energy: -80.165 Base-Backbone interact. energy: -2.301 local terms energy: -96.961662 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 6.197 (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: 3 Temperature: 0.900000 Total energy: -398.261896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.261896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.385537 (E_RNA) where: Base-Base interactions energy: -275.174 where: short stacking energy: -105.823 Base-Backbone interact. energy: -1.145 local terms energy: -127.067273 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -453.064742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.064742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.124494 (E_RNA) where: Base-Base interactions energy: -309.009 where: short stacking energy: -129.582 Base-Backbone interact. energy: 0.755 local terms energy: -146.870385 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -376.297821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.297821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.474959 (E_RNA) where: Base-Base interactions energy: -247.223 where: short stacking energy: -79.794 Base-Backbone interact. energy: -0.195 local terms energy: -132.057563 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -18.310 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -461.576886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.576886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.499633 (E_RNA) where: Base-Base interactions energy: -314.337 where: short stacking energy: -138.165 Base-Backbone interact. energy: -0.078 local terms energy: -150.084575 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -408.941744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.941744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.875733 (E_RNA) where: Base-Base interactions energy: -287.386 where: short stacking energy: -114.059 Base-Backbone interact. energy: -1.287 local terms energy: -126.202839 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -365.999295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.999295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.181171 (E_RNA) where: Base-Base interactions energy: -256.931 where: short stacking energy: -110.198 Base-Backbone interact. energy: -0.411 local terms energy: -120.838883 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 12.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -323.101174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.101174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.195650 (E_RNA) where: Base-Base interactions energy: -228.038 where: short stacking energy: -89.078 Base-Backbone interact. energy: -1.648 local terms energy: -100.509301 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -464.026466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.026466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.142192 (E_RNA) where: Base-Base interactions energy: -336.489 where: short stacking energy: -131.699 Base-Backbone interact. energy: -0.116 local terms energy: -127.536899 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -31.198 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -392.038737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.038737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.954343 (E_RNA) where: Base-Base interactions energy: -286.273 where: short stacking energy: -111.615 Base-Backbone interact. energy: -0.537 local terms energy: -107.145067 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -402.367788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.367788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.099088 (E_RNA) where: Base-Base interactions energy: -271.797 where: short stacking energy: -109.591 Base-Backbone interact. energy: 1.455 local terms energy: -134.757250 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -31.248 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: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -503.232546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.232546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.674031 (E_RNA) where: Base-Base interactions energy: -346.168 where: short stacking energy: -147.302 Base-Backbone interact. energy: 0.814 local terms energy: -158.319482 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -421.408406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.408406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.612102 (E_RNA) where: Base-Base interactions energy: -294.180 where: short stacking energy: -120.660 Base-Backbone interact. energy: 1.407 local terms energy: -132.839004 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -470.426932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.426932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.023963 (E_RNA) where: Base-Base interactions energy: -328.610 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.662 local terms energy: -143.752759 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -415.545926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.545926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.864552 (E_RNA) where: Base-Base interactions energy: -299.102 where: short stacking energy: -107.448 Base-Backbone interact. energy: -0.282 local terms energy: -117.480336 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -28.278 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: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -446.831904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.831904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.220885 (E_RNA) where: Base-Base interactions energy: -322.100 where: short stacking energy: -134.408 Base-Backbone interact. energy: -0.412 local terms energy: -124.708898 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -32.989 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -371.726459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.726459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.390513 (E_RNA) where: Base-Base interactions energy: -254.383 where: short stacking energy: -102.018 Base-Backbone interact. energy: -0.148 local terms energy: -122.859491 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -23.003 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -500.149110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.149110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.329373 (E_RNA) where: Base-Base interactions energy: -372.923 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.152 local terms energy: -127.254301 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -43.587 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -340.116761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.116761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.433504 (E_RNA) where: Base-Base interactions energy: -220.808 where: short stacking energy: -71.860 Base-Backbone interact. energy: -1.396 local terms energy: -124.229879 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -412.992672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.992672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.303632 (E_RNA) where: Base-Base interactions energy: -286.396 where: short stacking energy: -113.290 Base-Backbone interact. energy: -0.257 local terms energy: -127.650558 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -407.530835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.530835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.077219 (E_RNA) where: Base-Base interactions energy: -297.513 where: short stacking energy: -111.797 Base-Backbone interact. energy: -0.481 local terms energy: -110.084100 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -514.262329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.262329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.384168 (E_RNA) where: Base-Base interactions energy: -353.969 where: short stacking energy: -148.264 Base-Backbone interact. energy: 0.079 local terms energy: -160.494403 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -464.162433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.162433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.280955 (E_RNA) where: Base-Base interactions energy: -328.085 where: short stacking energy: -131.390 Base-Backbone interact. energy: -0.861 local terms energy: -137.334779 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -444.798595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.798595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.995750 (E_RNA) where: Base-Base interactions energy: -307.492 where: short stacking energy: -130.292 Base-Backbone interact. energy: -0.047 local terms energy: -141.456578 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 4.197 (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: 5 Temperature: 1.050000 Total energy: -472.774180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.774180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.224748 (E_RNA) where: Base-Base interactions energy: -324.145 where: short stacking energy: -124.609 Base-Backbone interact. energy: -0.882 local terms energy: -148.197264 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -29.363 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -501.955059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.955059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.554144 (E_RNA) where: Base-Base interactions energy: -360.269 where: short stacking energy: -150.539 Base-Backbone interact. energy: 0.471 local terms energy: -142.755704 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -503.194570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.194570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.399154 (E_RNA) where: Base-Base interactions energy: -358.068 where: short stacking energy: -151.769 Base-Backbone interact. energy: 0.115 local terms energy: -145.446059 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -41.360 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -352.233844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.233844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.259521 (E_RNA) where: Base-Base interactions energy: -254.557 where: short stacking energy: -85.085 Base-Backbone interact. energy: -0.546 local terms energy: -100.156602 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -13.141 Dist. restrs. and SS energy: 3.026 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -428.885082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.885082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.483183 (E_RNA) where: Base-Base interactions energy: -295.103 where: short stacking energy: -118.577 Base-Backbone interact. energy: 0.093 local terms energy: -137.473766 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -350.096736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.096736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.656695 (E_RNA) where: Base-Base interactions energy: -242.910 where: short stacking energy: -87.186 Base-Backbone interact. energy: 2.259 local terms energy: -115.005641 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -414.169256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.169256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.516259 (E_RNA) where: Base-Base interactions energy: -296.587 where: short stacking energy: -114.545 Base-Backbone interact. energy: -0.255 local terms energy: -117.674529 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -25.674 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -541.175466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.175466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.191173 (E_RNA) where: Base-Base interactions energy: -381.639 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.203 local terms energy: -159.349445 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -488.571817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.571817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.179463 (E_RNA) where: Base-Base interactions energy: -334.279 where: short stacking energy: -139.514 Base-Backbone interact. energy: -0.124 local terms energy: -158.776754 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -481.816136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.816136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.092219 (E_RNA) where: Base-Base interactions energy: -316.617 where: short stacking energy: -117.600 Base-Backbone interact. energy: -0.988 local terms energy: -164.487414 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -34.789 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -491.545784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.545784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.986776 (E_RNA) where: Base-Base interactions energy: -346.796 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.375 local terms energy: -144.815225 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -35.527 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: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -516.894198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.894198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.068631 (E_RNA) where: Base-Base interactions energy: -361.270 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.283 local terms energy: -155.515220 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -43.538 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: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -499.861309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.861309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.138994 (E_RNA) where: Base-Base interactions energy: -357.672 where: short stacking energy: -145.675 Base-Backbone interact. energy: 1.335 local terms energy: -143.802419 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -36.621 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -435.086371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.086371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.870957 (E_RNA) where: Base-Base interactions energy: -303.336 where: short stacking energy: -127.241 Base-Backbone interact. energy: -1.410 local terms energy: -137.124947 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -376.295743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.295743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.346536 (E_RNA) where: Base-Base interactions energy: -251.662 where: short stacking energy: -90.219 Base-Backbone interact. energy: -0.883 local terms energy: -126.801407 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -431.763989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.763989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.364920 (E_RNA) where: Base-Base interactions energy: -314.172 where: short stacking energy: -112.928 Base-Backbone interact. energy: -1.306 local terms energy: -116.886666 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -28.205 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: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -372.876420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.876420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.445273 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -99.491 Base-Backbone interact. energy: -0.817 local terms energy: -99.810937 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -24.538 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -538.706024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.706024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.096168 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.807 local terms energy: -167.750025 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -41.193 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: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -501.580573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.580573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.874069 (E_RNA) where: Base-Base interactions energy: -352.337 where: short stacking energy: -141.243 Base-Backbone interact. energy: -0.017 local terms energy: -149.519378 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -42.675 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: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -470.419548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.419548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.661460 (E_RNA) where: Base-Base interactions energy: -328.894 where: short stacking energy: -128.398 Base-Backbone interact. energy: -0.228 local terms energy: -142.539231 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -507.998523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.998523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.608284 (E_RNA) where: Base-Base interactions energy: -352.388 where: short stacking energy: -155.216 Base-Backbone interact. energy: 0.032 local terms energy: -156.252489 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -43.281 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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -511.955536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.955536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.204578 (E_RNA) where: Base-Base interactions energy: -354.457 where: short stacking energy: -144.345 Base-Backbone interact. energy: -0.847 local terms energy: -156.899984 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -494.145796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.145796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.422423 (E_RNA) where: Base-Base interactions energy: -348.110 where: short stacking energy: -135.677 Base-Backbone interact. energy: -0.333 local terms energy: -145.979003 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -43.711 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: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -432.595682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.595682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.579361 (E_RNA) where: Base-Base interactions energy: -311.792 where: short stacking energy: -121.288 Base-Backbone interact. energy: 2.018 local terms energy: -124.805314 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -481.570301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.570301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.663579 (E_RNA) where: Base-Base interactions energy: -339.507 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.523 local terms energy: -141.633611 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -35.256 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: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -358.823391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.823391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.766170 (E_RNA) where: Base-Base interactions energy: -261.568 where: short stacking energy: -105.197 Base-Backbone interact. energy: -0.463 local terms energy: -100.735256 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -25.823 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: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -359.150819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.150819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.118098 (E_RNA) where: Base-Base interactions energy: -258.350 where: short stacking energy: -97.032 Base-Backbone interact. energy: -0.770 local terms energy: -105.997578 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 5.967 (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: 8 Temperature: 0.900000 Total energy: -539.444960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.444960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.520007 (E_RNA) where: Base-Base interactions energy: -381.331 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.347 local terms energy: -157.842048 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -45.339 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: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -530.955578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.955578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.139394 (E_RNA) where: Base-Base interactions energy: -378.755 where: short stacking energy: -162.272 Base-Backbone interact. energy: 1.396 local terms energy: -153.780047 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -41.185 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: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -519.336849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.336849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.431449 (E_RNA) where: Base-Base interactions energy: -367.409 where: short stacking energy: -154.559 Base-Backbone interact. energy: -1.088 local terms energy: -150.934717 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -42.663 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: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -474.000981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.000981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.114241 (E_RNA) where: Base-Base interactions energy: -338.569 where: short stacking energy: -138.354 Base-Backbone interact. energy: -0.262 local terms energy: -135.283705 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -39.764 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: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -488.238457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.238457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.376999 (E_RNA) where: Base-Base interactions energy: -343.756 where: short stacking energy: -136.308 Base-Backbone interact. energy: -0.985 local terms energy: -143.636452 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -492.389184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.389184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.811542 (E_RNA) where: Base-Base interactions energy: -351.718 where: short stacking energy: -143.159 Base-Backbone interact. energy: -0.734 local terms energy: -140.358838 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -37.079 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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -490.120555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.120555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.308385 (E_RNA) where: Base-Base interactions energy: -345.791 where: short stacking energy: -135.827 Base-Backbone interact. energy: -0.590 local terms energy: -143.927443 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -38.877 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: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -425.002503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.002503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.190456 (E_RNA) where: Base-Base interactions energy: -301.052 where: short stacking energy: -115.498 Base-Backbone interact. energy: -0.294 local terms energy: -126.844046 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -378.812641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.812641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.531566 (E_RNA) where: Base-Base interactions energy: -261.053 where: short stacking energy: -104.877 Base-Backbone interact. energy: -0.646 local terms energy: -120.832707 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -376.459073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.459073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.049927 (E_RNA) where: Base-Base interactions energy: -264.697 where: short stacking energy: -98.335 Base-Backbone interact. energy: 1.147 local terms energy: -116.499742 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 3.591 (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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -524.009783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.009783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.170654 (E_RNA) where: Base-Base interactions energy: -369.590 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.581 local terms energy: -154.000255 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -39.642 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: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -526.903982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.903982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.384962 (E_RNA) where: Base-Base interactions energy: -364.340 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.833 local terms energy: -162.211897 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -44.479 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -522.024549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.024549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.184796 (E_RNA) where: Base-Base interactions energy: -360.372 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.380 local terms energy: -161.433445 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -42.188 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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -466.482981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.482981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.682869 (E_RNA) where: Base-Base interactions energy: -321.324 where: short stacking energy: -123.346 Base-Backbone interact. energy: -0.194 local terms energy: -146.165073 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -487.911465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.911465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.332906 (E_RNA) where: Base-Base interactions energy: -346.427 where: short stacking energy: -143.415 Base-Backbone interact. energy: -1.222 local terms energy: -140.684564 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -31.341 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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -503.518512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.518512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.001437 (E_RNA) where: Base-Base interactions energy: -353.184 where: short stacking energy: -144.244 Base-Backbone interact. energy: -0.668 local terms energy: -150.149178 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -40.148 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: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -490.201397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.201397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.462356 (E_RNA) where: Base-Base interactions energy: -335.378 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.922 local terms energy: -154.162970 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -410.276803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.276803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.576579 (E_RNA) where: Base-Base interactions energy: -277.832 where: short stacking energy: -114.238 Base-Backbone interact. energy: -0.212 local terms energy: -137.532812 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -368.062573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.062573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.552711 (E_RNA) where: Base-Base interactions energy: -262.444 where: short stacking energy: -108.274 Base-Backbone interact. energy: -0.189 local terms energy: -108.919377 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -398.450897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.450897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.043443 (E_RNA) where: Base-Base interactions energy: -285.561 where: short stacking energy: -118.161 Base-Backbone interact. energy: -0.001 local terms energy: -118.481520 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 5.593 (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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -515.956113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.956113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.036002 (E_RNA) where: Base-Base interactions energy: -364.941 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.264 local terms energy: -150.831039 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -35.860 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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -531.228471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.228471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.621934 (E_RNA) where: Base-Base interactions energy: -365.984 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.138 local terms energy: -165.499997 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -44.875 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: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -542.979086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.979086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.244647 (E_RNA) where: Base-Base interactions energy: -371.633 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.493 local terms energy: -171.118818 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -46.837 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: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -504.877936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.877936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.467003 (E_RNA) where: Base-Base interactions energy: -347.751 where: short stacking energy: -147.702 Base-Backbone interact. energy: -0.059 local terms energy: -157.656937 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -503.792461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.792461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.868807 (E_RNA) where: Base-Base interactions energy: -352.267 where: short stacking energy: -140.635 Base-Backbone interact. energy: -1.106 local terms energy: -150.495896 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -40.310 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: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -487.544478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.544478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.855054 (E_RNA) where: Base-Base interactions energy: -339.158 where: short stacking energy: -138.500 Base-Backbone interact. energy: -0.065 local terms energy: -148.631344 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -43.166 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -470.943389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.943389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.382442 (E_RNA) where: Base-Base interactions energy: -335.156 where: short stacking energy: -128.820 Base-Backbone interact. energy: -0.365 local terms energy: -135.861807 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -32.647 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: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -447.461003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.461003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.409181 (E_RNA) where: Base-Base interactions energy: -318.976 where: short stacking energy: -132.293 Base-Backbone interact. energy: -0.261 local terms energy: -131.171569 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -429.495348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.495348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.082501 (E_RNA) where: Base-Base interactions energy: -302.804 where: short stacking energy: -113.338 Base-Backbone interact. energy: 0.620 local terms energy: -127.898623 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -32.957 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: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -405.620743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.620743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.746901 (E_RNA) where: Base-Base interactions energy: -289.842 where: short stacking energy: -116.645 Base-Backbone interact. energy: -0.870 local terms energy: -119.034571 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -542.327105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.327105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.418405 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.494 local terms energy: -165.183513 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.171 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: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -533.558390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.558390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.982467 (E_RNA) where: Base-Base interactions energy: -379.380 where: short stacking energy: -165.753 Base-Backbone interact. energy: 0.585 local terms energy: -155.188017 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -44.933 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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -529.824020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.824020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.987901 (E_RNA) where: Base-Base interactions energy: -365.596 where: short stacking energy: -155.152 Base-Backbone interact. energy: 0.641 local terms energy: -165.033068 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -47.059 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: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -504.052160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.052160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.519230 (E_RNA) where: Base-Base interactions energy: -352.894 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.479 local terms energy: -151.146778 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -38.523 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: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -519.278148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.278148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.542164 (E_RNA) where: Base-Base interactions energy: -362.376 where: short stacking energy: -150.118 Base-Backbone interact. energy: -0.120 local terms energy: -157.045845 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -41.613 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: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -490.177593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.177593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.408394 (E_RNA) where: Base-Base interactions energy: -346.679 where: short stacking energy: -136.507 Base-Backbone interact. energy: -0.945 local terms energy: -142.784697 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -38.511 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: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -483.841286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.841286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.269685 (E_RNA) where: Base-Base interactions energy: -340.576 where: short stacking energy: -131.490 Base-Backbone interact. energy: -0.209 local terms energy: -143.484280 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -38.234 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: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -443.796580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.796580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.295942 (E_RNA) where: Base-Base interactions energy: -316.199 where: short stacking energy: -136.795 Base-Backbone interact. energy: -0.595 local terms energy: -128.502740 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -33.800 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: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -414.588261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.588261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.567287 (E_RNA) where: Base-Base interactions energy: -302.648 where: short stacking energy: -112.827 Base-Backbone interact. energy: -0.849 local terms energy: -115.070555 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -423.473133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.473133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.615526 (E_RNA) where: Base-Base interactions energy: -314.036 where: short stacking energy: -114.007 Base-Backbone interact. energy: -0.717 local terms energy: -108.861988 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -30.851 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: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -546.351822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.351822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.703183 (E_RNA) where: Base-Base interactions energy: -373.359 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.243 local terms energy: -173.101637 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -43.797 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: 12 Temperature: 0.950000 Total energy: -530.732396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.732396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.086006 (E_RNA) where: Base-Base interactions energy: -370.875 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.725 local terms energy: -159.485445 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -45.924 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: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -532.989227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.989227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.217563 (E_RNA) where: Base-Base interactions energy: -368.791 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.148 local terms energy: -164.277972 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -46.171 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: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -526.503279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.503279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.746468 (E_RNA) where: Base-Base interactions energy: -367.752 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.107 local terms energy: -158.887873 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -43.025 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: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -505.755660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.755660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.108270 (E_RNA) where: Base-Base interactions energy: -356.635 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.011 local terms energy: -149.462069 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -42.771 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: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -478.449237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.449237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.647712 (E_RNA) where: Base-Base interactions energy: -343.515 where: short stacking energy: -133.233 Base-Backbone interact. energy: 0.186 local terms energy: -135.319374 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -35.030 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: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -477.860433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.860433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.886262 (E_RNA) where: Base-Base interactions energy: -348.810 where: short stacking energy: -143.435 Base-Backbone interact. energy: 2.276 local terms energy: -131.352111 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.026 (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: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -435.106213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.106213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.846481 (E_RNA) where: Base-Base interactions energy: -320.992 where: short stacking energy: -127.998 Base-Backbone interact. energy: -0.847 local terms energy: -114.007876 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -30.594 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: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -465.185585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.185585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.731470 (E_RNA) where: Base-Base interactions energy: -330.233 where: short stacking energy: -142.877 Base-Backbone interact. energy: -1.009 local terms energy: -134.489660 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -409.837763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.837763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.590796 (E_RNA) where: Base-Base interactions energy: -276.930 where: short stacking energy: -109.433 Base-Backbone interact. energy: -0.371 local terms energy: -135.288906 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -535.790681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.790681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.952805 (E_RNA) where: Base-Base interactions energy: -381.621 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.090 local terms energy: -154.241449 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -41.710 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: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -545.367049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.367049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.453886 (E_RNA) where: Base-Base interactions energy: -381.686 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.068 local terms energy: -163.700205 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -47.487 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: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -540.059304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.059304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.133953 (E_RNA) where: Base-Base interactions energy: -377.320 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.014 local terms energy: -162.799769 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -49.092 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: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -510.178188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.178188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.448696 (E_RNA) where: Base-Base interactions energy: -364.607 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.742 local terms energy: -145.099493 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -39.757 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -512.646771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.646771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.961295 (E_RNA) where: Base-Base interactions energy: -360.071 where: short stacking energy: -144.500 Base-Backbone interact. energy: -0.127 local terms energy: -152.762749 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -483.992711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.992711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.256021 (E_RNA) where: Base-Base interactions energy: -342.754 where: short stacking energy: -130.390 Base-Backbone interact. energy: -0.818 local terms energy: -140.684427 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -32.104 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: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -468.760506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.760506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.304704 (E_RNA) where: Base-Base interactions energy: -344.122 where: short stacking energy: -137.334 Base-Backbone interact. energy: -1.194 local terms energy: -123.989116 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -35.313 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: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -468.700808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.700808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.040292 (E_RNA) where: Base-Base interactions energy: -339.414 where: short stacking energy: -134.166 Base-Backbone interact. energy: -0.633 local terms energy: -128.992933 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -34.708 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: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -423.393300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.393300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.519710 (E_RNA) where: Base-Base interactions energy: -298.133 where: short stacking energy: -117.048 Base-Backbone interact. energy: -0.249 local terms energy: -127.137809 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -32.862 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -431.516483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.516483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.956043 (E_RNA) where: Base-Base interactions energy: -306.387 where: short stacking energy: -120.516 Base-Backbone interact. energy: 0.657 local terms energy: -126.226214 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -29.885 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: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -545.041751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.041751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.203067 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.594 local terms energy: -164.714572 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -44.001 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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -522.335320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.335320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.685150 (E_RNA) where: Base-Base interactions energy: -366.921 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.630 local terms energy: -155.134050 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -42.299 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: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -529.039417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.039417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.146429 (E_RNA) where: Base-Base interactions energy: -374.628 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.143 local terms energy: -154.375961 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -43.307 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: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -509.730947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.730947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.815527 (E_RNA) where: Base-Base interactions energy: -364.275 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.353 local terms energy: -145.186746 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -44.681 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: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -496.304409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.304409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.455592 (E_RNA) where: Base-Base interactions energy: -349.037 where: short stacking energy: -142.418 Base-Backbone interact. energy: -1.666 local terms energy: -145.752515 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -39.913 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: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -494.557494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.557494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.255559 (E_RNA) where: Base-Base interactions energy: -353.372 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.368 local terms energy: -141.515612 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -43.388 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: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -484.862020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.862020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.285072 (E_RNA) where: Base-Base interactions energy: -348.181 where: short stacking energy: -138.844 Base-Backbone interact. energy: -0.784 local terms energy: -136.319838 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -461.616984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.616984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.244323 (E_RNA) where: Base-Base interactions energy: -337.899 where: short stacking energy: -133.959 Base-Backbone interact. energy: -0.703 local terms energy: -123.642917 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -35.456 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: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -441.554924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.554924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.031684 (E_RNA) where: Base-Base interactions energy: -318.950 where: short stacking energy: -123.894 Base-Backbone interact. energy: -0.244 local terms energy: -122.837847 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -29.298 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: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -448.321165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.321165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.601637 (E_RNA) where: Base-Base interactions energy: -313.245 where: short stacking energy: -124.466 Base-Backbone interact. energy: -0.324 local terms energy: -135.032252 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -35.911 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: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -546.673624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.673624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.815535 (E_RNA) where: Base-Base interactions energy: -376.626 where: short stacking energy: -164.375 Base-Backbone interact. energy: -1.061 local terms energy: -169.128476 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -45.433 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: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -530.525615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.525615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.744966 (E_RNA) where: Base-Base interactions energy: -374.425 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.084 local terms energy: -156.235930 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -45.166 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: 15 Temperature: 1.000000 Total energy: -535.254461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.254461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.389491 (E_RNA) where: Base-Base interactions energy: -371.594 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.120 local terms energy: -163.675183 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -44.458 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: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -524.644412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.644412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.766244 (E_RNA) where: Base-Base interactions energy: -364.315 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.064 local terms energy: -160.386837 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -486.371965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.371965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.590719 (E_RNA) where: Base-Base interactions energy: -351.449 where: short stacking energy: -142.741 Base-Backbone interact. energy: -0.438 local terms energy: -134.703836 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -35.614 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: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -474.073656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.073656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.481098 (E_RNA) where: Base-Base interactions energy: -340.370 where: short stacking energy: -136.345 Base-Backbone interact. energy: -1.007 local terms energy: -133.104485 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -36.264 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: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -497.752452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.752452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.939804 (E_RNA) where: Base-Base interactions energy: -351.117 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.477 local terms energy: -146.346421 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -41.356 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: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -466.752225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.752225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.923381 (E_RNA) where: Base-Base interactions energy: -342.175 where: short stacking energy: -139.923 Base-Backbone interact. energy: 1.516 local terms energy: -126.264440 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -36.215 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: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -466.622543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.622543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.753641 (E_RNA) where: Base-Base interactions energy: -335.344 where: short stacking energy: -127.044 Base-Backbone interact. energy: -1.182 local terms energy: -130.227361 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -35.888 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: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -463.034143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.034143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.231689 (E_RNA) where: Base-Base interactions energy: -328.392 where: short stacking energy: -134.710 Base-Backbone interact. energy: -0.527 local terms energy: -134.313212 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -33.757 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: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -539.045250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.045250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.364170 (E_RNA) where: Base-Base interactions energy: -372.472 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.218 local terms energy: -166.674356 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -45.720 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: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -532.580435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.580435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.805366 (E_RNA) where: Base-Base interactions energy: -372.441 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.688 local terms energy: -159.675994 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -43.441 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -531.151860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.151860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.318782 (E_RNA) where: Base-Base interactions energy: -376.353 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.020 local terms energy: -154.946134 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -46.577 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: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -519.675585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.675585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.051655 (E_RNA) where: Base-Base interactions energy: -376.842 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.003 local terms energy: -143.205808 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -48.170 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: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -493.100548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.100548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.314441 (E_RNA) where: Base-Base interactions energy: -352.187 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.795 local terms energy: -140.331820 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -35.946 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: 16 Temperature: 1.150000 Total energy: -481.437333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.437333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.666389 (E_RNA) where: Base-Base interactions energy: -343.408 where: short stacking energy: -136.113 Base-Backbone interact. energy: -0.324 local terms energy: -137.933726 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -36.996 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: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -484.916090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.916090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.156028 (E_RNA) where: Base-Base interactions energy: -328.683 where: short stacking energy: -137.558 Base-Backbone interact. energy: -0.110 local terms energy: -156.363582 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -43.500 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: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -455.784966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.784966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.976747 (E_RNA) where: Base-Base interactions energy: -341.058 where: short stacking energy: -132.799 Base-Backbone interact. energy: -0.180 local terms energy: -114.738956 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -34.593 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: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -458.613171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.613171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.116349 (E_RNA) where: Base-Base interactions energy: -319.794 where: short stacking energy: -125.531 Base-Backbone interact. energy: -0.049 local terms energy: -139.273092 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -25.956 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: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -469.773721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.773721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.231379 (E_RNA) where: Base-Base interactions energy: -338.885 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.224 local terms energy: -131.122064 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -41.742 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: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -537.215412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.215412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.431427 (E_RNA) where: Base-Base interactions energy: -381.669 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.003 local terms energy: -155.759692 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -43.495 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: 17 Temperature: 0.950000 Total energy: -543.386136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.386136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.582142 (E_RNA) where: Base-Base interactions energy: -376.122 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.053 local terms energy: -167.407029 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -523.384967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.384967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.840406 (E_RNA) where: Base-Base interactions energy: -356.385 where: short stacking energy: -158.044 Base-Backbone interact. energy: -1.186 local terms energy: -166.269508 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -521.572233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.572233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.760650 (E_RNA) where: Base-Base interactions energy: -370.202 where: short stacking energy: -163.075 Base-Backbone interact. energy: 0.474 local terms energy: -152.033607 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -43.871 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: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -500.608169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.608169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.121638 (E_RNA) where: Base-Base interactions energy: -353.426 where: short stacking energy: -146.724 Base-Backbone interact. energy: -0.907 local terms energy: -146.788890 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -37.509 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: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -505.490125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.490125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.020617 (E_RNA) where: Base-Base interactions energy: -365.744 where: short stacking energy: -159.769 Base-Backbone interact. energy: -1.000 local terms energy: -139.276258 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -454.287564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.287564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.884339 (E_RNA) where: Base-Base interactions energy: -320.548 where: short stacking energy: -128.369 Base-Backbone interact. energy: 0.097 local terms energy: -134.434016 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -465.035095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.035095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.197206 (E_RNA) where: Base-Base interactions energy: -330.033 where: short stacking energy: -129.788 Base-Backbone interact. energy: -0.345 local terms energy: -134.820012 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -29.888 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: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -463.217064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.217064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.392414 (E_RNA) where: Base-Base interactions energy: -348.772 where: short stacking energy: -140.373 Base-Backbone interact. energy: -0.310 local terms energy: -114.310002 where: bonds (distance) C4'-P energy: -9.712 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -457.580548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.580548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.673279 (E_RNA) where: Base-Base interactions energy: -336.053 where: short stacking energy: -139.911 Base-Backbone interact. energy: -0.665 local terms energy: -121.956018 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -40.295 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -549.496782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.496782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.601695 (E_RNA) where: Base-Base interactions energy: -384.146 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.058 local terms energy: -165.397626 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -539.058508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.058508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.261043 (E_RNA) where: Base-Base interactions energy: -369.472 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.211 local terms energy: -169.578017 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -47.225 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: 18 Temperature: 1.000000 Total energy: -536.578304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.578304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.781144 (E_RNA) where: Base-Base interactions energy: -376.048 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.361 local terms energy: -160.372189 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -525.025002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.025002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.153573 (E_RNA) where: Base-Base interactions energy: -361.854 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.473 local terms energy: -162.826191 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -41.787 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: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -504.382248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.382248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.805483 (E_RNA) where: Base-Base interactions energy: -354.491 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.623 local terms energy: -149.690863 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -39.613 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: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -486.466949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.466949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.877149 (E_RNA) where: Base-Base interactions energy: -333.521 where: short stacking energy: -133.104 Base-Backbone interact. energy: -1.140 local terms energy: -152.216045 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -41.723 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: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -482.595564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.595564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.896779 (E_RNA) where: Base-Base interactions energy: -348.038 where: short stacking energy: -138.423 Base-Backbone interact. energy: -0.045 local terms energy: -134.813948 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -37.635 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: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -473.506240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.506240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.201435 (E_RNA) where: Base-Base interactions energy: -343.643 where: short stacking energy: -139.224 Base-Backbone interact. energy: -0.339 local terms energy: -130.218928 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -441.576795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.576795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.862315 (E_RNA) where: Base-Base interactions energy: -300.567 where: short stacking energy: -122.045 Base-Backbone interact. energy: -0.562 local terms energy: -140.733080 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -32.277 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: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -464.859362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.859362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.975571 (E_RNA) where: Base-Base interactions energy: -332.948 where: short stacking energy: -133.841 Base-Backbone interact. energy: -0.555 local terms energy: -131.471638 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -35.240 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: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -534.800893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.800893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.851177 (E_RNA) where: Base-Base interactions energy: -378.621 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.005 local terms energy: -156.225644 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -42.598 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: 19 Temperature: 0.950000 Total energy: -543.432804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.432804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.697446 (E_RNA) where: Base-Base interactions energy: -378.066 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.469 local terms energy: -165.162337 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -45.530 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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -516.376780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.376780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.523480 (E_RNA) where: Base-Base interactions energy: -370.665 where: short stacking energy: -151.558 Base-Backbone interact. energy: 0.795 local terms energy: -146.654173 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -42.253 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: 19 Temperature: 1.050000 Total energy: -515.235458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.235458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.410248 (E_RNA) where: Base-Base interactions energy: -366.383 where: short stacking energy: -153.151 Base-Backbone interact. energy: -0.082 local terms energy: -148.945343 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -493.734650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.734650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.952555 (E_RNA) where: Base-Base interactions energy: -341.717 where: short stacking energy: -136.907 Base-Backbone interact. energy: 1.696 local terms energy: -153.931652 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -35.470 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: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -479.094729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.094729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.285849 (E_RNA) where: Base-Base interactions energy: -345.139 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.029 local terms energy: -134.117238 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -469.632343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.632343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.159462 (E_RNA) where: Base-Base interactions energy: -332.380 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.050 local terms energy: -137.729906 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -462.271543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.271543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.295298 (E_RNA) where: Base-Base interactions energy: -336.082 where: short stacking energy: -130.654 Base-Backbone interact. energy: -0.478 local terms energy: -125.735241 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -467.396981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.396981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.756869 (E_RNA) where: Base-Base interactions energy: -335.759 where: short stacking energy: -137.658 Base-Backbone interact. energy: -0.314 local terms energy: -131.683774 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -462.149429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.149429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.293273 (E_RNA) where: Base-Base interactions energy: -324.652 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.723 local terms energy: -136.918171 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -34.144 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: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -549.294465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.294465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.379180 (E_RNA) where: Base-Base interactions energy: -391.838 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.052 local terms energy: -157.488972 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -44.165 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -548.812116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.812116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.034180 (E_RNA) where: Base-Base interactions energy: -381.923 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.462 local terms energy: -166.648810 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -45.692 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: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -521.147430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.147430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.451257 (E_RNA) where: Base-Base interactions energy: -363.956 where: short stacking energy: -147.520 Base-Backbone interact. energy: -0.189 local terms energy: -157.306455 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -44.105 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -518.385719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.385719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.609451 (E_RNA) where: Base-Base interactions energy: -360.960 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.047 local terms energy: -157.603101 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -505.784758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.784758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.992437 (E_RNA) where: Base-Base interactions energy: -356.827 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.112 local terms energy: -149.053181 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -43.005 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: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -485.852933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.852933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.228267 (E_RNA) where: Base-Base interactions energy: -344.278 where: short stacking energy: -145.893 Base-Backbone interact. energy: 0.191 local terms energy: -142.141831 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -38.755 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: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -495.778263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.778263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.037323 (E_RNA) where: Base-Base interactions energy: -349.309 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.187 local terms energy: -146.541974 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -471.881089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.881089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.258225 (E_RNA) where: Base-Base interactions energy: -336.896 where: short stacking energy: -135.493 Base-Backbone interact. energy: -0.114 local terms energy: -135.248212 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -444.422432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.422432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.741600 (E_RNA) where: Base-Base interactions energy: -319.802 where: short stacking energy: -124.203 Base-Backbone interact. energy: -0.851 local terms energy: -124.089213 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -28.565 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: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -456.327972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.327972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.789145 (E_RNA) where: Base-Base interactions energy: -337.203 where: short stacking energy: -132.065 Base-Backbone interact. energy: -0.386 local terms energy: -119.200601 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -32.031 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: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -539.343769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.343769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.503855 (E_RNA) where: Base-Base interactions energy: -375.341 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.107 local terms energy: -164.055827 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -46.242 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: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -547.811982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.811982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.942860 (E_RNA) where: Base-Base interactions energy: -385.368 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.058 local terms energy: -162.517100 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.294 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: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -533.588476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.701688 (E_RNA) where: Base-Base interactions energy: -371.929 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.294 local terms energy: -161.479289 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -46.636 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: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -524.060836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.060836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.147604 (E_RNA) where: Base-Base interactions energy: -362.326 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.075 local terms energy: -161.746194 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -44.327 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: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -522.238540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.238540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.492628 (E_RNA) where: Base-Base interactions energy: -363.292 where: short stacking energy: -152.424 Base-Backbone interact. energy: -1.588 local terms energy: -157.611785 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -45.615 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: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -494.865109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.865109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.977141 (E_RNA) where: Base-Base interactions energy: -340.556 where: short stacking energy: -137.047 Base-Backbone interact. energy: -0.069 local terms energy: -154.352089 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -37.532 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: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -467.382185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.382185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.576133 (E_RNA) where: Base-Base interactions energy: -327.206 where: short stacking energy: -120.593 Base-Backbone interact. energy: 1.898 local terms energy: -142.268752 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -36.518 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: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -457.198427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.198427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.399324 (E_RNA) where: Base-Base interactions energy: -334.173 where: short stacking energy: -138.828 Base-Backbone interact. energy: -0.012 local terms energy: -123.213886 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -34.171 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: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -451.773209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.773209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.066990 (E_RNA) where: Base-Base interactions energy: -317.996 where: short stacking energy: -124.710 Base-Backbone interact. energy: -0.197 local terms energy: -133.874060 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -34.872 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: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -452.410623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.410623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.963958 (E_RNA) where: Base-Base interactions energy: -332.754 where: short stacking energy: -136.849 Base-Backbone interact. energy: 0.766 local terms energy: -120.975983 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -557.785304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.785304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.852765 (E_RNA) where: Base-Base interactions energy: -393.739 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.633 local terms energy: -163.480492 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -47.458 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: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -550.381758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.381758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.641675 (E_RNA) where: Base-Base interactions energy: -387.191 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.748 local terms energy: -162.702330 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.055 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: 22 Temperature: 1.000000 Total energy: -530.190987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.190987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.415953 (E_RNA) where: Base-Base interactions energy: -367.386 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.023 local terms energy: -163.006577 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -45.641 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: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -525.293399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.293399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.536873 (E_RNA) where: Base-Base interactions energy: -373.893 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.014 local terms energy: -151.630131 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -48.685 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: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -505.619857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.619857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.094716 (E_RNA) where: Base-Base interactions energy: -351.929 where: short stacking energy: -142.309 Base-Backbone interact. energy: -0.234 local terms energy: -153.931300 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -480.595071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.595071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.728230 (E_RNA) where: Base-Base interactions energy: -340.925 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.376 local terms energy: -139.427442 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -35.746 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: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -484.048656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.048656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.097638 (E_RNA) where: Base-Base interactions energy: -339.645 where: short stacking energy: -134.237 Base-Backbone interact. energy: -0.364 local terms energy: -144.088560 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -37.534 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: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -474.016186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.016186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.702427 (E_RNA) where: Base-Base interactions energy: -338.807 where: short stacking energy: -136.494 Base-Backbone interact. energy: -0.451 local terms energy: -135.444946 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -453.874283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.874283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.966600 (E_RNA) where: Base-Base interactions energy: -330.478 where: short stacking energy: -131.584 Base-Backbone interact. energy: -1.811 local terms energy: -121.677922 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -32.836 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: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -456.715488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.715488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.882607 (E_RNA) where: Base-Base interactions energy: -325.600 where: short stacking energy: -118.492 Base-Backbone interact. energy: -0.294 local terms energy: -130.989149 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -35.608 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: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -551.545832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.545832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.757433 (E_RNA) where: Base-Base interactions energy: -384.549 where: short stacking energy: -169.343 Base-Backbone interact. energy: 1.557 local terms energy: -168.766041 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -45.962 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: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -554.061743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.061743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.095518 (E_RNA) where: Base-Base interactions energy: -390.854 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.547 local terms energy: -162.694609 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -532.161975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.161975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.372491 (E_RNA) where: Base-Base interactions energy: -375.063 where: short stacking energy: -157.036 Base-Backbone interact. energy: 0.604 local terms energy: -157.913269 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -495.577181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.577181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.964429 (E_RNA) where: Base-Base interactions energy: -340.857 where: short stacking energy: -135.243 Base-Backbone interact. energy: 0.287 local terms energy: -155.394819 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -38.661 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: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -495.704955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.704955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.842530 (E_RNA) where: Base-Base interactions energy: -346.357 where: short stacking energy: -145.805 Base-Backbone interact. energy: -0.467 local terms energy: -149.018506 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -38.173 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: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -488.450215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.450215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.692928 (E_RNA) where: Base-Base interactions energy: -350.538 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.076 local terms energy: -138.078409 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -38.028 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: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -473.004609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.004609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.227909 (E_RNA) where: Base-Base interactions energy: -337.796 where: short stacking energy: -124.651 Base-Backbone interact. energy: -0.735 local terms energy: -134.697516 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -475.645143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.645143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.049532 (E_RNA) where: Base-Base interactions energy: -345.979 where: short stacking energy: -142.812 Base-Backbone interact. energy: -0.631 local terms energy: -129.440073 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -467.314044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.314044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.818283 (E_RNA) where: Base-Base interactions energy: -323.529 where: short stacking energy: -131.299 Base-Backbone interact. energy: -0.224 local terms energy: -144.064995 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -458.706514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.706514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.760256 (E_RNA) where: Base-Base interactions energy: -319.444 where: short stacking energy: -125.104 Base-Backbone interact. energy: -0.571 local terms energy: -138.745094 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.054 (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: 24 Temperature: 0.900000 Total energy: -561.262197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.262197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.488949 (E_RNA) where: Base-Base interactions energy: -380.278 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.006 local terms energy: -181.204755 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -51.444 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: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -550.430393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.430393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.628860 (E_RNA) where: Base-Base interactions energy: -382.743 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.591 local terms energy: -167.294406 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -532.253132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.253132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.558578 (E_RNA) where: Base-Base interactions energy: -375.921 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.231 local terms energy: -156.405841 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -503.702275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.702275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.840184 (E_RNA) where: Base-Base interactions energy: -356.240 where: short stacking energy: -134.738 Base-Backbone interact. energy: -1.034 local terms energy: -146.566186 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -37.844 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: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -511.868087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.868087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.065425 (E_RNA) where: Base-Base interactions energy: -356.666 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.208 local terms energy: -155.190965 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -45.399 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: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -490.079321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.079321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.425777 (E_RNA) where: Base-Base interactions energy: -357.517 where: short stacking energy: -153.192 Base-Backbone interact. energy: -1.077 local terms energy: -131.832039 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -37.470 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: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -486.462294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.462294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.075641 (E_RNA) where: Base-Base interactions energy: -344.339 where: short stacking energy: -141.387 Base-Backbone interact. energy: -0.614 local terms energy: -142.121817 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -38.897 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: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -466.787879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.787879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.945300 (E_RNA) where: Base-Base interactions energy: -330.469 where: short stacking energy: -127.543 Base-Backbone interact. energy: -0.348 local terms energy: -136.127649 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -33.814 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: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -467.790878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.790878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.273615 (E_RNA) where: Base-Base interactions energy: -337.411 where: short stacking energy: -129.208 Base-Backbone interact. energy: -0.674 local terms energy: -130.188604 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -453.822008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.822008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.128706 (E_RNA) where: Base-Base interactions energy: -326.515 where: short stacking energy: -125.343 Base-Backbone interact. energy: 0.087 local terms energy: -127.700234 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -37.954 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: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -554.747781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.747781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.962005 (E_RNA) where: Base-Base interactions energy: -386.500 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.014 local terms energy: -168.448554 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -49.333 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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -539.712732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.712732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.801173 (E_RNA) where: Base-Base interactions energy: -380.021 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.346 local terms energy: -159.433485 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -45.555 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: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -538.420057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.420057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.420601 (E_RNA) where: Base-Base interactions energy: -369.466 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.836 local terms energy: -168.118167 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -514.035318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.035318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.262727 (E_RNA) where: Base-Base interactions energy: -364.267 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.511 local terms energy: -149.484523 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -42.489 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: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -506.364139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.364139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.713926 (E_RNA) where: Base-Base interactions energy: -361.422 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.220 local terms energy: -145.071129 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -44.141 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: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -488.228088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.228088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.613778 (E_RNA) where: Base-Base interactions energy: -339.388 where: short stacking energy: -137.851 Base-Backbone interact. energy: -0.819 local terms energy: -148.407164 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -35.404 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: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -472.235229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.235229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.295085 (E_RNA) where: Base-Base interactions energy: -332.073 where: short stacking energy: -132.007 Base-Backbone interact. energy: -0.390 local terms energy: -139.832010 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -475.989723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.989723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.440700 (E_RNA) where: Base-Base interactions energy: -334.389 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.228 local terms energy: -141.824569 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -457.435250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.435250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.053087 (E_RNA) where: Base-Base interactions energy: -319.881 where: short stacking energy: -125.156 Base-Backbone interact. energy: -0.173 local terms energy: -137.999196 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -30.648 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: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -425.572514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.572514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.966845 (E_RNA) where: Base-Base interactions energy: -305.172 where: short stacking energy: -112.431 Base-Backbone interact. energy: -1.018 local terms energy: -119.777048 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -29.898 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: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -555.429357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.429357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649709 (E_RNA) where: Base-Base interactions energy: -378.319 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.246 local terms energy: -177.085266 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -46.423 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: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -531.594178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.594178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.699044 (E_RNA) where: Base-Base interactions energy: -371.530 where: short stacking energy: -157.475 Base-Backbone interact. energy: -0.011 local terms energy: -160.158128 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -531.551482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.551482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.810765 (E_RNA) where: Base-Base interactions energy: -372.973 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.122 local terms energy: -158.716102 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -48.112 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: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -542.003483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.003483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.058536 (E_RNA) where: Base-Base interactions energy: -372.629 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.574 local terms energy: -168.855349 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -491.538043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.538043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.699154 (E_RNA) where: Base-Base interactions energy: -336.960 where: short stacking energy: -133.859 Base-Backbone interact. energy: -0.014 local terms energy: -154.724618 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -41.978 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: 26 Temperature: 1.150000 Total energy: -510.339795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.339795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.792459 (E_RNA) where: Base-Base interactions energy: -361.047 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.347 local terms energy: -149.398140 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -454.865500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.865500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.961293 (E_RNA) where: Base-Base interactions energy: -325.087 where: short stacking energy: -125.277 Base-Backbone interact. energy: -0.069 local terms energy: -129.804529 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. 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: 1.250000 Total energy: -472.363712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.363712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.823872 (E_RNA) where: Base-Base interactions energy: -337.417 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.199 local terms energy: -135.208122 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -40.998 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: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -463.988008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.988008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.332034 (E_RNA) where: Base-Base interactions energy: -328.263 where: short stacking energy: -143.008 Base-Backbone interact. energy: 1.827 local terms energy: -137.896444 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -38.523 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: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -452.975836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.975836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.337364 (E_RNA) where: Base-Base interactions energy: -316.968 where: short stacking energy: -124.605 Base-Backbone interact. energy: -0.078 local terms energy: -136.291260 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -35.384 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: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -556.589814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.589814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.600685 (E_RNA) where: Base-Base interactions energy: -401.112 where: short stacking energy: -167.777 Base-Backbone interact. energy: 0.327 local terms energy: -155.815755 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -530.527334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.527334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.582926 (E_RNA) where: Base-Base interactions energy: -364.915 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.068 local terms energy: -165.599699 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -48.538 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -526.192930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.192930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.384780 (E_RNA) where: Base-Base interactions energy: -367.241 where: short stacking energy: -156.691 Base-Backbone interact. energy: -0.103 local terms energy: -159.040688 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -511.419182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.419182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.695176 (E_RNA) where: Base-Base interactions energy: -354.505 where: short stacking energy: -147.294 Base-Backbone interact. energy: -0.332 local terms energy: -156.858439 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -44.348 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: 27 Temperature: 1.100000 Total energy: -516.121993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.121993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.396864 (E_RNA) where: Base-Base interactions energy: -358.828 where: short stacking energy: -157.385 Base-Backbone interact. energy: -1.210 local terms energy: -156.358851 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -47.081 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: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -500.617814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.617814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.833555 (E_RNA) where: Base-Base interactions energy: -350.148 where: short stacking energy: -141.828 Base-Backbone interact. energy: 0.785 local terms energy: -151.471240 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -41.993 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: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -487.944464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.944464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.136524 (E_RNA) where: Base-Base interactions energy: -335.321 where: short stacking energy: -139.191 Base-Backbone interact. energy: -0.028 local terms energy: -152.787598 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -43.295 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: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -481.379429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.379429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.459920 (E_RNA) where: Base-Base interactions energy: -346.253 where: short stacking energy: -148.991 Base-Backbone interact. energy: -0.182 local terms energy: -135.025268 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -42.664 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: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -453.180566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.180566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.475009 (E_RNA) where: Base-Base interactions energy: -316.650 where: short stacking energy: -122.510 Base-Backbone interact. energy: -0.188 local terms energy: -136.637322 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -36.064 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: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -442.976501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.976501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.435034 (E_RNA) where: Base-Base interactions energy: -318.438 where: short stacking energy: -124.857 Base-Backbone interact. energy: -0.303 local terms energy: -124.693947 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -543.343814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.343814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.460030 (E_RNA) where: Base-Base interactions energy: -381.764 where: short stacking energy: -170.411 Base-Backbone interact. energy: 0.922 local terms energy: -162.617857 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -44.597 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: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -544.141880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.141880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.195956 (E_RNA) where: Base-Base interactions energy: -383.567 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.157 local terms energy: -160.471429 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.054 (S_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: 28 Temperature: 1.000000 Total energy: -523.751674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.751674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.909163 (E_RNA) where: Base-Base interactions energy: -362.712 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.532 local terms energy: -160.665050 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -43.565 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: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -508.653786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.653786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.851879 (E_RNA) where: Base-Base interactions energy: -351.591 where: short stacking energy: -141.095 Base-Backbone interact. energy: -0.187 local terms energy: -157.073547 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -38.306 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: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -527.277235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.277235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.531997 (E_RNA) where: Base-Base interactions energy: -357.678 where: short stacking energy: -157.354 Base-Backbone interact. energy: 0.069 local terms energy: -169.922290 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -48.405 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: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -489.143610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.143610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.577298 (E_RNA) where: Base-Base interactions energy: -339.909 where: short stacking energy: -142.288 Base-Backbone interact. energy: -0.150 local terms energy: -149.517635 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -38.902 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: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -488.413613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.413613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.466744 (E_RNA) where: Base-Base interactions energy: -341.816 where: short stacking energy: -136.482 Base-Backbone interact. energy: -0.355 local terms energy: -146.296037 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -485.835498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.835498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.968251 (E_RNA) where: Base-Base interactions energy: -349.964 where: short stacking energy: -147.927 Base-Backbone interact. energy: -0.411 local terms energy: -135.593256 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -39.582 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: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -468.631380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.631380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.103815 (E_RNA) where: Base-Base interactions energy: -335.361 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.068 local terms energy: -133.674456 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -33.352 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: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -438.823430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.823430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.455375 (E_RNA) where: Base-Base interactions energy: -318.214 where: short stacking energy: -123.714 Base-Backbone interact. energy: 2.791 local terms energy: -124.032127 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -28.744 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: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -540.451133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.451133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.797901 (E_RNA) where: Base-Base interactions energy: -381.568 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.733 local terms energy: -158.497481 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -43.018 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: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -548.355775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.355775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.437147 (E_RNA) where: Base-Base interactions energy: -379.435 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.002 local terms energy: -168.999794 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -531.866135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.866135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.065249 (E_RNA) where: Base-Base interactions energy: -373.807 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.182 local terms energy: -158.075708 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -531.402802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.402802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.665293 (E_RNA) where: Base-Base interactions energy: -376.106 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.207 local terms energy: -155.352545 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -46.012 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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -528.529585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.529585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.921970 (E_RNA) where: Base-Base interactions energy: -367.066 where: short stacking energy: -148.866 Base-Backbone interact. energy: 0.580 local terms energy: -162.435340 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -48.278 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: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -486.260705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.260705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.296612 (E_RNA) where: Base-Base interactions energy: -349.404 where: short stacking energy: -135.795 Base-Backbone interact. energy: -0.208 local terms energy: -136.684437 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.036 (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: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -477.797299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.797299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.878705 (E_RNA) where: Base-Base interactions energy: -324.539 where: short stacking energy: -135.557 Base-Backbone interact. energy: -0.567 local terms energy: -152.772242 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -478.905117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.905117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.922175 (E_RNA) where: Base-Base interactions energy: -336.046 where: short stacking energy: -132.739 Base-Backbone interact. energy: -0.631 local terms energy: -142.244954 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -448.529436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.529436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.651882 (E_RNA) where: Base-Base interactions energy: -321.014 where: short stacking energy: -123.584 Base-Backbone interact. energy: -1.927 local terms energy: -125.710609 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -460.242892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.242892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.446807 (E_RNA) where: Base-Base interactions energy: -329.535 where: short stacking energy: -126.989 Base-Backbone interact. energy: -0.795 local terms energy: -130.117411 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -33.426 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: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -563.084457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.084457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.451926 (E_RNA) where: Base-Base interactions energy: -390.594 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.034 local terms energy: -172.824039 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -49.601 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: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -537.843186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.843186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.135338 (E_RNA) where: Base-Base interactions energy: -380.162 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.322 local terms energy: -157.650526 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -40.327 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: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -536.924442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.924442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.927263 (E_RNA) where: Base-Base interactions energy: -371.672 where: short stacking energy: -155.042 Base-Backbone interact. energy: -1.036 local terms energy: -164.218895 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.003 (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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -517.472744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.472744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.213407 (E_RNA) where: Base-Base interactions energy: -354.621 where: short stacking energy: -149.512 Base-Backbone interact. energy: -1.628 local terms energy: -161.963831 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -497.651067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.651067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.669058 (E_RNA) where: Base-Base interactions energy: -347.453 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.246 local terms energy: -149.970249 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -494.954529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.954529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.111914 (E_RNA) where: Base-Base interactions energy: -344.052 where: short stacking energy: -143.856 Base-Backbone interact. energy: -0.026 local terms energy: -151.033146 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -38.509 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: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -473.755533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.755533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.922179 (E_RNA) where: Base-Base interactions energy: -343.149 where: short stacking energy: -148.816 Base-Backbone interact. energy: -0.372 local terms energy: -130.400807 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -37.679 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: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -470.883645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.883645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.029191 (E_RNA) where: Base-Base interactions energy: -343.919 where: short stacking energy: -143.467 Base-Backbone interact. energy: -0.669 local terms energy: -126.440363 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -39.717 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: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -440.475201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.475201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.687231 (E_RNA) where: Base-Base interactions energy: -314.612 where: short stacking energy: -121.793 Base-Backbone interact. energy: -0.457 local terms energy: -125.618824 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -475.232279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.232279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.555872 (E_RNA) where: Base-Base interactions energy: -330.408 where: short stacking energy: -139.177 Base-Backbone interact. energy: -0.291 local terms energy: -144.857088 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -40.786 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: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -543.344953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.344953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.641998 (E_RNA) where: Base-Base interactions energy: -374.371 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.030 local terms energy: -169.240952 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -47.678 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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -532.086987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.086987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.347507 (E_RNA) where: Base-Base interactions energy: -381.085 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.049 local terms energy: -151.213803 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -537.389967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.389967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.709241 (E_RNA) where: Base-Base interactions energy: -378.375 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.006 local terms energy: -159.328104 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -45.924 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: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -516.596192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.596192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.718671 (E_RNA) where: Base-Base interactions energy: -356.501 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.016 local terms energy: -160.201276 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -512.027294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.027294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.375438 (E_RNA) where: Base-Base interactions energy: -351.889 where: short stacking energy: -148.543 Base-Backbone interact. energy: -0.491 local terms energy: -159.995368 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -46.744 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: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -480.845646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.845646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.456818 (E_RNA) where: Base-Base interactions energy: -345.899 where: short stacking energy: -135.254 Base-Backbone interact. energy: -0.320 local terms energy: -135.237332 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -36.945 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: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -466.844279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.844279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.950628 (E_RNA) where: Base-Base interactions energy: -326.377 where: short stacking energy: -137.152 Base-Backbone interact. energy: 0.034 local terms energy: -141.607741 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -40.452 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: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -480.344770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.344770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.698767 (E_RNA) where: Base-Base interactions energy: -356.328 where: short stacking energy: -145.878 Base-Backbone interact. energy: -0.131 local terms energy: -124.239518 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -37.023 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: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -431.873636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.873636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.787367 (E_RNA) where: Base-Base interactions energy: -314.676 where: short stacking energy: -129.981 Base-Backbone interact. energy: 0.662 local terms energy: -118.772760 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -450.422778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.422778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.961923 (E_RNA) where: Base-Base interactions energy: -315.637 where: short stacking energy: -131.003 Base-Backbone interact. energy: -0.491 local terms energy: -134.834211 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -557.786054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.786054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.017449 (E_RNA) where: Base-Base interactions energy: -393.112 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.302 local terms energy: -164.603093 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -48.273 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: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -540.847518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.847518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.007572 (E_RNA) where: Base-Base interactions energy: -376.663 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.110 local terms energy: -164.235340 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -48.413 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: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -533.776939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.776939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.253564 (E_RNA) where: Base-Base interactions energy: -370.593 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.025 local terms energy: -163.635262 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -518.704582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.704582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.849012 (E_RNA) where: Base-Base interactions energy: -361.065 where: short stacking energy: -149.955 Base-Backbone interact. energy: -0.513 local terms energy: -157.270991 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -44.511 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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -522.900058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.900058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.149245 (E_RNA) where: Base-Base interactions energy: -369.697 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.333 local terms energy: -153.119188 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -501.310682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.310682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.401715 (E_RNA) where: Base-Base interactions energy: -357.824 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.001 local terms energy: -143.577406 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -43.552 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: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -499.175367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.175367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.722376 (E_RNA) where: Base-Base interactions energy: -351.153 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.087 local terms energy: -148.482398 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -471.858732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.858732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.259559 (E_RNA) where: Base-Base interactions energy: -337.317 where: short stacking energy: -141.315 Base-Backbone interact. energy: -0.219 local terms energy: -134.723745 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -43.141 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: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -459.062797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.062797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.232192 (E_RNA) where: Base-Base interactions energy: -325.786 where: short stacking energy: -129.384 Base-Backbone interact. energy: -0.187 local terms energy: -133.259075 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -34.754 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: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -424.945166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.945166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.082840 (E_RNA) where: Base-Base interactions energy: -298.225 where: short stacking energy: -127.358 Base-Backbone interact. energy: -0.968 local terms energy: -129.889855 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 4.138 (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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -557.794705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.794705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.954727 (E_RNA) where: Base-Base interactions energy: -390.955 where: short stacking energy: -174.334 Base-Backbone interact. energy: -0.105 local terms energy: -166.894766 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -47.081 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: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -541.621299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.621299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.678021 (E_RNA) where: Base-Base interactions energy: -380.135 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.003 local terms energy: -161.540399 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -522.844932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.844932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.240597 (E_RNA) where: Base-Base interactions energy: -368.574 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.366 local terms energy: -154.300649 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -45.655 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: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -525.560811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.560811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.774744 (E_RNA) where: Base-Base interactions energy: -368.210 where: short stacking energy: -158.948 Base-Backbone interact. energy: 0.340 local terms energy: -157.904701 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -47.496 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: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -513.561494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.561494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.923903 (E_RNA) where: Base-Base interactions energy: -361.463 where: short stacking energy: -153.826 Base-Backbone interact. energy: -0.608 local terms energy: -151.853801 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -486.883684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.883684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.544688 (E_RNA) where: Base-Base interactions energy: -339.867 where: short stacking energy: -138.740 Base-Backbone interact. energy: -1.089 local terms energy: -146.588520 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -485.290159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.290159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.728288 (E_RNA) where: Base-Base interactions energy: -337.044 where: short stacking energy: -137.442 Base-Backbone interact. energy: -0.167 local terms energy: -148.517123 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -44.907 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: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -478.594733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.594733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.880079 (E_RNA) where: Base-Base interactions energy: -349.081 where: short stacking energy: -141.437 Base-Backbone interact. energy: -0.436 local terms energy: -129.362851 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -456.349129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.349129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.841435 (E_RNA) where: Base-Base interactions energy: -331.464 where: short stacking energy: -131.856 Base-Backbone interact. energy: -0.318 local terms energy: -125.059906 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -440.784423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.784423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.101949 (E_RNA) where: Base-Base interactions energy: -317.804 where: short stacking energy: -125.179 Base-Backbone interact. energy: -0.638 local terms energy: -122.659226 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -29.435 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: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -558.723076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.723076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.912853 (E_RNA) where: Base-Base interactions energy: -385.071 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.008 local terms energy: -173.833734 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -536.880392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.880392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.007398 (E_RNA) where: Base-Base interactions energy: -376.119 where: short stacking energy: -162.395 Base-Backbone interact. energy: 0.379 local terms energy: -161.267445 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.127 (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: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -526.725247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.725247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.826991 (E_RNA) where: Base-Base interactions energy: -364.203 where: short stacking energy: -148.791 Base-Backbone interact. energy: -0.150 local terms energy: -162.473513 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -37.557 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: 34 Temperature: 1.050000 Total energy: -529.464382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.464382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.525788 (E_RNA) where: Base-Base interactions energy: -363.429 where: short stacking energy: -158.022 Base-Backbone interact. energy: 0.567 local terms energy: -166.663782 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -47.111 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: 34 Temperature: 1.100000 Total energy: -499.704063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.704063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.235524 (E_RNA) where: Base-Base interactions energy: -358.833 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.047 local terms energy: -141.355046 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -486.670990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.670990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.823673 (E_RNA) where: Base-Base interactions energy: -346.278 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.452 local terms energy: -140.093338 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -36.601 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: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -490.900853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.900853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.121873 (E_RNA) where: Base-Base interactions energy: -345.331 where: short stacking energy: -131.963 Base-Backbone interact. energy: -0.350 local terms energy: -145.441763 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -37.745 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: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -481.401430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.401430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.526962 (E_RNA) where: Base-Base interactions energy: -351.496 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.145 local terms energy: -129.886717 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -38.469 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: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -462.736969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.736969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.295882 (E_RNA) where: Base-Base interactions energy: -324.206 where: short stacking energy: -141.310 Base-Backbone interact. energy: -0.142 local terms energy: -138.948441 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -40.713 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: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -444.459567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.459567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.976152 (E_RNA) where: Base-Base interactions energy: -324.587 where: short stacking energy: -130.461 Base-Backbone interact. energy: -0.147 local terms energy: -120.241664 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -563.669060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.669060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.793663 (E_RNA) where: Base-Base interactions energy: -396.675 where: short stacking energy: -173.429 Base-Backbone interact. energy: -0.113 local terms energy: -167.005315 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -47.525 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -537.495627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.495627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.708645 (E_RNA) where: Base-Base interactions energy: -381.914 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.114 local terms energy: -155.680951 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -44.803 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: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -519.193456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.193456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.223005 (E_RNA) where: Base-Base interactions energy: -357.640 where: short stacking energy: -144.486 Base-Backbone interact. energy: -0.515 local terms energy: -161.068300 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -37.532 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: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -514.058147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.058147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.196669 (E_RNA) where: Base-Base interactions energy: -360.908 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.005 local terms energy: -153.283596 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -47.407 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: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -527.919951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.919951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.572353 (E_RNA) where: Base-Base interactions energy: -364.208 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.013 local terms energy: -164.350874 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -505.261779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.261779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.385402 (E_RNA) where: Base-Base interactions energy: -360.787 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.381 local terms energy: -144.216811 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -35.416 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: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -459.945366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.945366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.503480 (E_RNA) where: Base-Base interactions energy: -330.854 where: short stacking energy: -136.069 Base-Backbone interact. energy: -1.243 local terms energy: -128.406677 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -475.261561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.261561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.420932 (E_RNA) where: Base-Base interactions energy: -333.082 where: short stacking energy: -128.257 Base-Backbone interact. energy: -0.072 local terms energy: -142.267112 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -36.591 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: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -465.075619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.075619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.622810 (E_RNA) where: Base-Base interactions energy: -321.591 where: short stacking energy: -126.869 Base-Backbone interact. energy: -0.100 local terms energy: -143.932240 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -36.918 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: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -444.451438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.451438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.544763 (E_RNA) where: Base-Base interactions energy: -309.319 where: short stacking energy: -122.205 Base-Backbone interact. energy: -0.224 local terms energy: -135.001892 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -39.331 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: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -549.967924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.967924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.152689 (E_RNA) where: Base-Base interactions energy: -373.209 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.109 local terms energy: -176.834176 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -47.267 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: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -537.572981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.572981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.710361 (E_RNA) where: Base-Base interactions energy: -377.393 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.824 local terms energy: -159.493064 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -46.585 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -529.448716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.448716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.779984 (E_RNA) where: Base-Base interactions energy: -368.568 where: short stacking energy: -154.357 Base-Backbone interact. energy: -1.777 local terms energy: -159.435099 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -525.748563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.748563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.037561 (E_RNA) where: Base-Base interactions energy: -373.413 where: short stacking energy: -145.832 Base-Backbone interact. energy: -0.237 local terms energy: -152.387063 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -495.544182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.544182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.919128 (E_RNA) where: Base-Base interactions energy: -344.224 where: short stacking energy: -141.520 Base-Backbone interact. energy: -1.199 local terms energy: -150.495437 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -39.926 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: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -504.052654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.052654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.204718 (E_RNA) where: Base-Base interactions energy: -362.092 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.044 local terms energy: -142.068505 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -43.857 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: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -507.172656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.172656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.599963 (E_RNA) where: Base-Base interactions energy: -359.813 where: short stacking energy: -150.996 Base-Backbone interact. energy: 0.236 local terms energy: -148.023179 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -44.584 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -467.247860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.247860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.595580 (E_RNA) where: Base-Base interactions energy: -326.857 where: short stacking energy: -132.392 Base-Backbone interact. energy: -0.720 local terms energy: -140.018004 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -39.563 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: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -461.202763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.202763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.551654 (E_RNA) where: Base-Base interactions energy: -336.665 where: short stacking energy: -135.467 Base-Backbone interact. energy: -0.161 local terms energy: -124.726071 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -38.906 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: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -458.661400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.661400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.822585 (E_RNA) where: Base-Base interactions energy: -323.761 where: short stacking energy: -121.536 Base-Backbone interact. energy: 1.403 local terms energy: -136.464725 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -33.180 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: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -542.990419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.990419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.312051 (E_RNA) where: Base-Base interactions energy: -379.112 where: short stacking energy: -164.433 Base-Backbone interact. energy: 1.963 local terms energy: -166.163053 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -45.485 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: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -555.454471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.454471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.479743 (E_RNA) where: Base-Base interactions energy: -380.085 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.003 local terms energy: -175.391702 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.025 (S_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: 37 Temperature: 1.000000 Total energy: -515.504754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.504754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.676733 (E_RNA) where: Base-Base interactions energy: -366.585 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.133 local terms energy: -148.959675 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -39.861 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: 37 Temperature: 1.050000 Total energy: -511.350865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.350865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.369641 (E_RNA) where: Base-Base interactions energy: -365.772 where: short stacking energy: -139.051 Base-Backbone interact. energy: -0.056 local terms energy: -145.541661 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -494.207762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.207762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.451802 (E_RNA) where: Base-Base interactions energy: -355.044 where: short stacking energy: -139.809 Base-Backbone interact. energy: -0.433 local terms energy: -138.973945 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -40.636 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: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -492.885293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.885293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.013819 (E_RNA) where: Base-Base interactions energy: -347.642 where: short stacking energy: -128.748 Base-Backbone interact. energy: 3.969 local terms energy: -149.340670 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -34.519 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: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -469.946842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.946842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.531450 (E_RNA) where: Base-Base interactions energy: -332.057 where: short stacking energy: -135.501 Base-Backbone interact. energy: -0.870 local terms energy: -137.603790 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -39.581 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: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -474.765596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.765596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.966698 (E_RNA) where: Base-Base interactions energy: -350.534 where: short stacking energy: -143.292 Base-Backbone interact. energy: -0.019 local terms energy: -124.414017 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -37.769 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: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -483.368490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.368490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.762731 (E_RNA) where: Base-Base interactions energy: -342.037 where: short stacking energy: -138.005 Base-Backbone interact. energy: -0.173 local terms energy: -141.553525 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -36.602 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: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -433.182402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.182402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.334735 (E_RNA) where: Base-Base interactions energy: -313.486 where: short stacking energy: -123.116 Base-Backbone interact. energy: -0.700 local terms energy: -119.149198 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -28.628 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: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -543.386387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.386387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.629947 (E_RNA) where: Base-Base interactions energy: -379.241 where: short stacking energy: -165.276 Base-Backbone interact. energy: 0.927 local terms energy: -165.315122 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -48.097 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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -550.474804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.474804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.667244 (E_RNA) where: Base-Base interactions energy: -380.202 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.525 local terms energy: -169.940153 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -46.771 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: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -530.873580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.873580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.103267 (E_RNA) where: Base-Base interactions energy: -372.079 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.049 local terms energy: -158.975294 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -44.740 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: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -514.662741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.662741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.848211 (E_RNA) where: Base-Base interactions energy: -357.419 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.147 local terms energy: -157.282445 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -44.655 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -502.709674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.709674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.974904 (E_RNA) where: Base-Base interactions energy: -362.067 where: short stacking energy: -150.577 Base-Backbone interact. energy: -0.899 local terms energy: -140.009707 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -41.110 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: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -487.005679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.005679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.422108 (E_RNA) where: Base-Base interactions energy: -346.317 where: short stacking energy: -134.648 Base-Backbone interact. energy: -0.365 local terms energy: -140.740651 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -35.104 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: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -475.035047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.035047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.283588 (E_RNA) where: Base-Base interactions energy: -333.854 where: short stacking energy: -132.133 Base-Backbone interact. energy: -0.351 local terms energy: -141.078863 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -38.439 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: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -475.524706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.524706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.756382 (E_RNA) where: Base-Base interactions energy: -334.273 where: short stacking energy: -128.610 Base-Backbone interact. energy: -0.582 local terms energy: -140.901055 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -36.949 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: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -466.702825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.702825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.600302 (E_RNA) where: Base-Base interactions energy: -327.793 where: short stacking energy: -138.910 Base-Backbone interact. energy: -0.063 local terms energy: -139.743972 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -445.557968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.557968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.040666 (E_RNA) where: Base-Base interactions energy: -316.344 where: short stacking energy: -127.755 Base-Backbone interact. energy: -0.383 local terms energy: -129.313559 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -36.255 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: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -540.595380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.595380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.875565 (E_RNA) where: Base-Base interactions energy: -375.864 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.372 local terms energy: -164.639776 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -43.986 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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -538.577559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.577559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.757085 (E_RNA) where: Base-Base interactions energy: -376.513 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.841 local terms energy: -161.403835 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -527.950240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.950240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.202358 (E_RNA) where: Base-Base interactions energy: -369.905 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.005 local terms energy: -158.292196 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -43.304 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: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -528.236819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.236819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.556752 (E_RNA) where: Base-Base interactions energy: -369.224 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.005 local terms energy: -159.328212 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -47.437 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: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -502.110781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.110781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.414880 (E_RNA) where: Base-Base interactions energy: -367.652 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.830 local terms energy: -133.932834 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -39.724 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: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -487.790740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.790740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.484222 (E_RNA) where: Base-Base interactions energy: -345.977 where: short stacking energy: -136.496 Base-Backbone interact. energy: -0.511 local terms energy: -141.995382 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -469.744285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.744285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.200416 (E_RNA) where: Base-Base interactions energy: -330.403 where: short stacking energy: -133.847 Base-Backbone interact. energy: -0.291 local terms energy: -139.506209 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -32.653 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: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -481.408274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.408274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.711991 (E_RNA) where: Base-Base interactions energy: -350.664 where: short stacking energy: -140.568 Base-Backbone interact. energy: 2.417 local terms energy: -133.464454 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -37.854 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -484.344260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.344260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.683541 (E_RNA) where: Base-Base interactions energy: -337.881 where: short stacking energy: -136.851 Base-Backbone interact. energy: -0.210 local terms energy: -146.592998 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -41.580 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: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -449.355773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.355773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.635132 (E_RNA) where: Base-Base interactions energy: -322.029 where: short stacking energy: -123.462 Base-Backbone interact. energy: -0.093 local terms energy: -127.512360 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -34.953 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: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -550.030606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.030606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.560014 (E_RNA) where: Base-Base interactions energy: -385.340 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.021 local terms energy: -165.199568 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -547.646389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.646389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.855645 (E_RNA) where: Base-Base interactions energy: -373.628 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.224 local terms energy: -174.002729 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -46.709 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: 40 Temperature: 1.000000 Total energy: -529.954697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.954697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.232237 (E_RNA) where: Base-Base interactions energy: -363.309 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.466 local terms energy: -166.457178 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -45.005 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -525.328275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.328275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.575457 (E_RNA) where: Base-Base interactions energy: -366.177 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.001 local terms energy: -159.397528 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -44.079 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: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -523.964890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.964890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.052469 (E_RNA) where: Base-Base interactions energy: -356.247 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.103 local terms energy: -167.702368 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -44.063 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: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -505.528108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.528108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.812047 (E_RNA) where: Base-Base interactions energy: -353.554 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.824 local terms energy: -151.434074 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -490.954290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.954290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.105607 (E_RNA) where: Base-Base interactions energy: -341.281 where: short stacking energy: -131.705 Base-Backbone interact. energy: 0.123 local terms energy: -149.947807 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -37.834 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: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -460.819268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.819268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.920467 (E_RNA) where: Base-Base interactions energy: -324.051 where: short stacking energy: -120.561 Base-Backbone interact. energy: -0.153 local terms energy: -136.716825 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -461.241890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.241890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.466318 (E_RNA) where: Base-Base interactions energy: -322.626 where: short stacking energy: -130.096 Base-Backbone interact. energy: -0.317 local terms energy: -138.522992 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -38.108 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -444.369482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.369482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.735694 (E_RNA) where: Base-Base interactions energy: -322.366 where: short stacking energy: -128.326 Base-Backbone interact. energy: -0.006 local terms energy: -122.363695 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -28.669 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -551.869308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.869308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.928836 (E_RNA) where: Base-Base interactions energy: -383.378 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.053 local terms energy: -168.497973 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -541.881995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.881995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.229516 (E_RNA) where: Base-Base interactions energy: -374.986 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.368 local terms energy: -166.875837 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -47.126 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: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -534.779156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.779156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.021033 (E_RNA) where: Base-Base interactions energy: -365.227 where: short stacking energy: -158.181 Base-Backbone interact. energy: 0.486 local terms energy: -170.280128 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -45.987 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: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -524.059198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.059198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.229813 (E_RNA) where: Base-Base interactions energy: -373.589 where: short stacking energy: -155.839 Base-Backbone interact. energy: 0.016 local terms energy: -150.656971 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -41.434 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: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -508.218281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.218281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.568748 (E_RNA) where: Base-Base interactions energy: -356.863 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.108 local terms energy: -151.597545 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -42.316 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: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -510.625428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.625428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.752407 (E_RNA) where: Base-Base interactions energy: -374.338 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.077 local terms energy: -136.337809 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -481.641994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.641994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.029684 (E_RNA) where: Base-Base interactions energy: -346.312 where: short stacking energy: -138.993 Base-Backbone interact. energy: -0.040 local terms energy: -135.678044 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -40.881 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: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -465.947946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.947946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.485259 (E_RNA) where: Base-Base interactions energy: -326.663 where: short stacking energy: -138.205 Base-Backbone interact. energy: -0.391 local terms energy: -139.431341 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -481.809221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.809221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.147173 (E_RNA) where: Base-Base interactions energy: -350.775 where: short stacking energy: -138.959 Base-Backbone interact. energy: -0.313 local terms energy: -131.059210 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -41.581 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: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -462.264259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.264259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.636525 (E_RNA) where: Base-Base interactions energy: -330.988 where: short stacking energy: -135.130 Base-Backbone interact. energy: -0.237 local terms energy: -131.411349 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -38.370 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: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -554.960062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.960062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.197222 (E_RNA) where: Base-Base interactions energy: -384.123 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.308 local terms energy: -170.765614 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -544.551697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.551697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.771844 (E_RNA) where: Base-Base interactions energy: -375.066 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.265 local terms energy: -169.440991 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -42.246 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: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -532.225642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.225642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.401029 (E_RNA) where: Base-Base interactions energy: -374.782 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.170 local terms energy: -157.449979 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -508.846602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.846602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.011786 (E_RNA) where: Base-Base interactions energy: -358.569 where: short stacking energy: -144.220 Base-Backbone interact. energy: -0.440 local terms energy: -150.002559 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -38.116 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: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -510.806717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.806717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.963134 (E_RNA) where: Base-Base interactions energy: -357.940 where: short stacking energy: -151.172 Base-Backbone interact. energy: -0.067 local terms energy: -152.956505 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -39.654 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: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -501.404007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.404007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.526719 (E_RNA) where: Base-Base interactions energy: -341.222 where: short stacking energy: -139.664 Base-Backbone interact. energy: 0.021 local terms energy: -160.325423 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -42.684 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: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -473.067899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.067899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.488376 (E_RNA) where: Base-Base interactions energy: -328.690 where: short stacking energy: -128.605 Base-Backbone interact. energy: -0.954 local terms energy: -143.843999 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -40.260 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: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -480.737859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.737859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.293240 (E_RNA) where: Base-Base interactions energy: -342.679 where: short stacking energy: -150.402 Base-Backbone interact. energy: -0.089 local terms energy: -138.525327 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -41.276 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: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -458.480731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.480731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.812219 (E_RNA) where: Base-Base interactions energy: -324.121 where: short stacking energy: -136.811 Base-Backbone interact. energy: -0.268 local terms energy: -134.424037 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -463.614262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.614262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.054111 (E_RNA) where: Base-Base interactions energy: -341.018 where: short stacking energy: -136.242 Base-Backbone interact. energy: -0.100 local terms energy: -122.935804 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -35.844 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: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -546.463323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.463323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.659513 (E_RNA) where: Base-Base interactions energy: -374.453 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.317 local terms energy: -171.888918 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -556.574811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.574811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.658870 (E_RNA) where: Base-Base interactions energy: -391.087 where: short stacking energy: -165.734 Base-Backbone interact. energy: 1.020 local terms energy: -166.592143 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -44.082 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: 43 Temperature: 1.000000 Total energy: -533.325707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.325707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.450165 (E_RNA) where: Base-Base interactions energy: -375.510 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.294 local terms energy: -157.646271 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -42.731 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -503.521427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.521427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.685604 (E_RNA) where: Base-Base interactions energy: -352.612 where: short stacking energy: -144.448 Base-Backbone interact. energy: -0.537 local terms energy: -150.536355 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -42.525 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: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -504.165176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.165176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.481882 (E_RNA) where: Base-Base interactions energy: -361.222 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.034 local terms energy: -143.225346 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -39.214 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: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -486.244600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.244600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.887995 (E_RNA) where: Base-Base interactions energy: -339.969 where: short stacking energy: -131.200 Base-Backbone interact. energy: 1.616 local terms energy: -148.534930 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -40.365 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: 43 Temperature: 1.200000 Total energy: -463.010635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.010635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.303938 (E_RNA) where: Base-Base interactions energy: -330.446 where: short stacking energy: -128.816 Base-Backbone interact. energy: -0.539 local terms energy: -132.318264 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -33.481 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: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -477.513181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.513181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.534932 (E_RNA) where: Base-Base interactions energy: -338.803 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.137 local terms energy: -138.594146 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -38.434 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: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -458.511471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.511471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.884119 (E_RNA) where: Base-Base interactions energy: -317.150 where: short stacking energy: -130.103 Base-Backbone interact. energy: 1.665 local terms energy: -143.398868 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -38.793 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: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -451.072855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.072855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.754016 (E_RNA) where: Base-Base interactions energy: -332.657 where: short stacking energy: -127.638 Base-Backbone interact. energy: -0.390 local terms energy: -118.707278 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -543.851179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.851179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.920202 (E_RNA) where: Base-Base interactions energy: -378.300 where: short stacking energy: -165.752 Base-Backbone interact. energy: -1.153 local terms energy: -164.467632 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -544.567236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.567236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.151229 (E_RNA) where: Base-Base interactions energy: -374.839 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.102 local terms energy: -170.209378 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -521.986008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.986008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.146489 (E_RNA) where: Base-Base interactions energy: -371.422 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.859 local terms energy: -149.865431 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -45.372 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: 44 Temperature: 1.050000 Total energy: -516.092573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.092573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.245888 (E_RNA) where: Base-Base interactions energy: -358.851 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.935 local terms energy: -156.460715 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -38.869 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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -502.647107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.647107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.682903 (E_RNA) where: Base-Base interactions energy: -356.661 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.117 local terms energy: -146.905150 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -41.403 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: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -501.847050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.847050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.159857 (E_RNA) where: Base-Base interactions energy: -352.673 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.068 local terms energy: -149.418725 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -45.280 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: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -483.631863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.631863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.805935 (E_RNA) where: Base-Base interactions energy: -342.875 where: short stacking energy: -134.727 Base-Backbone interact. energy: 0.860 local terms energy: -141.791085 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -41.389 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: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -469.843402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.843402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.912412 (E_RNA) where: Base-Base interactions energy: -329.678 where: short stacking energy: -129.489 Base-Backbone interact. energy: 0.447 local terms energy: -140.681347 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -449.902268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.902268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.248833 (E_RNA) where: Base-Base interactions energy: -320.359 where: short stacking energy: -124.539 Base-Backbone interact. energy: -0.713 local terms energy: -129.176052 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -29.519 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: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -455.958038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.958038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.470989 (E_RNA) where: Base-Base interactions energy: -325.136 where: short stacking energy: -130.748 Base-Backbone interact. energy: -0.094 local terms energy: -131.240561 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -40.526 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: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -543.407426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.407426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.580760 (E_RNA) where: Base-Base interactions energy: -383.341 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.591 local terms energy: -159.648199 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -44.237 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: 45 Temperature: 0.950000 Total energy: -534.203326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.203326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.531506 (E_RNA) where: Base-Base interactions energy: -369.411 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.594 local terms energy: -164.526541 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -524.997040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.997040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.827320 (E_RNA) where: Base-Base interactions energy: -358.811 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.008 local terms energy: -167.008204 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -528.387619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.387619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.853394 (E_RNA) where: Base-Base interactions energy: -370.978 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.462 local terms energy: -157.413434 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -47.257 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: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -515.222519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.222519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.415204 (E_RNA) where: Base-Base interactions energy: -357.405 where: short stacking energy: -148.271 Base-Backbone interact. energy: -0.163 local terms energy: -157.847384 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -494.103940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.103940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.456156 (E_RNA) where: Base-Base interactions energy: -347.338 where: short stacking energy: -143.712 Base-Backbone interact. energy: -1.015 local terms energy: -146.103022 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -485.371193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.371193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.777015 (E_RNA) where: Base-Base interactions energy: -347.319 where: short stacking energy: -142.487 Base-Backbone interact. energy: -1.080 local terms energy: -137.378683 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -38.388 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: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -458.314691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.314691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.575696 (E_RNA) where: Base-Base interactions energy: -312.262 where: short stacking energy: -118.453 Base-Backbone interact. energy: -0.465 local terms energy: -145.848436 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -458.059655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.059655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.036033 (E_RNA) where: Base-Base interactions energy: -333.251 where: short stacking energy: -141.388 Base-Backbone interact. energy: 2.567 local terms energy: -128.351808 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -450.803049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.803049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.124660 (E_RNA) where: Base-Base interactions energy: -326.167 where: short stacking energy: -122.501 Base-Backbone interact. energy: -0.328 local terms energy: -124.629411 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -30.577 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: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -549.171432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.171432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.323004 (E_RNA) where: Base-Base interactions energy: -377.992 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.546 local terms energy: -170.785026 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -42.556 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: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -535.127950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.127950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.377517 (E_RNA) where: Base-Base interactions energy: -377.402 where: short stacking energy: -160.744 Base-Backbone interact. energy: 0.386 local terms energy: -158.361742 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -47.103 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: 46 Temperature: 1.000000 Total energy: -521.682704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.682704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.211441 (E_RNA) where: Base-Base interactions energy: -366.061 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.052 local terms energy: -156.097826 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -528.841909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.841909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.000130 (E_RNA) where: Base-Base interactions energy: -371.314 where: short stacking energy: -164.198 Base-Backbone interact. energy: -1.183 local terms energy: -156.503307 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -46.631 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: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -500.022409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.022409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.354884 (E_RNA) where: Base-Base interactions energy: -346.989 where: short stacking energy: -147.097 Base-Backbone interact. energy: -0.083 local terms energy: -153.282520 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -42.484 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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -507.566814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.566814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.987526 (E_RNA) where: Base-Base interactions energy: -350.419 where: short stacking energy: -147.446 Base-Backbone interact. energy: -0.067 local terms energy: -157.501725 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -468.061573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.061573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.304788 (E_RNA) where: Base-Base interactions energy: -327.449 where: short stacking energy: -130.012 Base-Backbone interact. energy: -1.709 local terms energy: -139.145977 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -35.626 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: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -472.964266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.964266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.281292 (E_RNA) where: Base-Base interactions energy: -326.370 where: short stacking energy: -132.014 Base-Backbone interact. energy: -0.650 local terms energy: -146.261313 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -35.732 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: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -462.586357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.586357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.700555 (E_RNA) where: Base-Base interactions energy: -328.939 where: short stacking energy: -128.650 Base-Backbone interact. energy: -0.125 local terms energy: -133.636973 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -39.117 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: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -449.433688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.433688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.667865 (E_RNA) where: Base-Base interactions energy: -324.569 where: short stacking energy: -132.872 Base-Backbone interact. energy: 1.586 local terms energy: -127.684593 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -537.453137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.453137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.632677 (E_RNA) where: Base-Base interactions energy: -371.354 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.893 local terms energy: -165.385874 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -44.601 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: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -543.006231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.006231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.107827 (E_RNA) where: Base-Base interactions energy: -371.037 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.080 local terms energy: -171.990183 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -47.753 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: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -518.294634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.294634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.501516 (E_RNA) where: Base-Base interactions energy: -365.999 where: short stacking energy: -148.950 Base-Backbone interact. energy: -0.338 local terms energy: -152.164958 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -42.061 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -517.289407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.289407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.677299 (E_RNA) where: Base-Base interactions energy: -365.737 where: short stacking energy: -151.404 Base-Backbone interact. energy: 1.846 local terms energy: -153.786064 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -39.336 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: 47 Temperature: 1.100000 Total energy: -505.822128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.822128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.036074 (E_RNA) where: Base-Base interactions energy: -353.619 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.700 local terms energy: -151.717172 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -39.688 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: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -502.485527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.485527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.710201 (E_RNA) where: Base-Base interactions energy: -348.444 where: short stacking energy: -144.575 Base-Backbone interact. energy: -0.294 local terms energy: -153.972165 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -480.977909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.977909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.114250 (E_RNA) where: Base-Base interactions energy: -334.477 where: short stacking energy: -138.302 Base-Backbone interact. energy: -0.010 local terms energy: -146.626568 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -40.223 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: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -473.221439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.221439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.023152 (E_RNA) where: Base-Base interactions energy: -336.220 where: short stacking energy: -134.323 Base-Backbone interact. energy: -0.047 local terms energy: -137.756061 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -38.342 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: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -458.276819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.276819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.198892 (E_RNA) where: Base-Base interactions energy: -318.569 where: short stacking energy: -122.657 Base-Backbone interact. energy: -0.424 local terms energy: -140.205671 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -460.029409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.029409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.182245 (E_RNA) where: Base-Base interactions energy: -324.509 where: short stacking energy: -121.029 Base-Backbone interact. energy: -0.299 local terms energy: -135.374303 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -34.691 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: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -554.580157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.580157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.937536 (E_RNA) where: Base-Base interactions energy: -379.406 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.093 local terms energy: -175.438811 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -47.401 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -540.214208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.214208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.359003 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -167.192 Base-Backbone interact. energy: 0.985 local terms energy: -161.493671 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -47.361 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: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -520.292762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.292762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.377022 (E_RNA) where: Base-Base interactions energy: -367.043 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.200 local terms energy: -153.134075 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -44.662 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -526.471224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.471224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.097304 (E_RNA) where: Base-Base interactions energy: -369.119 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.694 local terms energy: -157.284465 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -42.802 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: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -509.648382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.648382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.234551 (E_RNA) where: Base-Base interactions energy: -355.223 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.003 local terms energy: -155.008599 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -503.598239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.598239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.933010 (E_RNA) where: Base-Base interactions energy: -354.136 where: short stacking energy: -147.651 Base-Backbone interact. energy: -0.019 local terms energy: -149.777522 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -487.614486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.614486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.883980 (E_RNA) where: Base-Base interactions energy: -355.678 where: short stacking energy: -144.159 Base-Backbone interact. energy: -0.620 local terms energy: -131.585537 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -35.569 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: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -475.095390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.095390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.393946 (E_RNA) where: Base-Base interactions energy: -338.882 where: short stacking energy: -138.997 Base-Backbone interact. energy: -0.132 local terms energy: -136.380733 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -34.105 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: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -451.184476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.184476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.579249 (E_RNA) where: Base-Base interactions energy: -338.352 where: short stacking energy: -134.285 Base-Backbone interact. energy: 1.484 local terms energy: -114.711626 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -450.433239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.433239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.801387 (E_RNA) where: Base-Base interactions energy: -325.730 where: short stacking energy: -139.463 Base-Backbone interact. energy: 0.309 local terms energy: -125.380579 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -43.234 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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -549.856720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.856720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.987497 (E_RNA) where: Base-Base interactions energy: -385.095 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.632 local terms energy: -164.260515 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -47.370 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: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -541.393727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.393727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.713216 (E_RNA) where: Base-Base interactions energy: -385.572 where: short stacking energy: -168.725 Base-Backbone interact. energy: 0.671 local terms energy: -156.811594 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -46.798 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: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -525.639922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.639922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.827208 (E_RNA) where: Base-Base interactions energy: -372.331 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.112 local terms energy: -153.384187 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -44.635 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: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -524.339409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.339409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.376043 (E_RNA) where: Base-Base interactions energy: -367.628 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.249 local terms energy: -156.499903 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -505.732096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.732096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.983883 (E_RNA) where: Base-Base interactions energy: -355.907 where: short stacking energy: -138.824 Base-Backbone interact. energy: -0.424 local terms energy: -149.652974 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -44.273 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: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -493.706584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.706584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.968430 (E_RNA) where: Base-Base interactions energy: -358.468 where: short stacking energy: -149.568 Base-Backbone interact. energy: -0.315 local terms energy: -135.185710 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -42.721 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: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -476.943851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.943851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.110412 (E_RNA) where: Base-Base interactions energy: -339.345 where: short stacking energy: -141.677 Base-Backbone interact. energy: -0.437 local terms energy: -137.328346 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -33.887 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: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -461.488689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.488689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.776602 (E_RNA) where: Base-Base interactions energy: -334.814 where: short stacking energy: -129.101 Base-Backbone interact. energy: 1.770 local terms energy: -128.733214 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -471.709517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.709517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.002661 (E_RNA) where: Base-Base interactions energy: -340.928 where: short stacking energy: -137.598 Base-Backbone interact. energy: -0.656 local terms energy: -130.419356 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -37.150 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: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -463.616892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.616892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.072160 (E_RNA) where: Base-Base interactions energy: -324.000 where: short stacking energy: -126.051 Base-Backbone interact. energy: -0.304 local terms energy: -139.767699 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -556.897391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.897391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.937932 (E_RNA) where: Base-Base interactions energy: -391.824 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.597 local terms energy: -164.517256 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -544.751921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.751921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.090721 (E_RNA) where: Base-Base interactions energy: -374.086 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.094 local terms energy: -170.910960 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -47.981 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: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -531.340763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.340763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.621268 (E_RNA) where: Base-Base interactions energy: -369.661 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.012 local terms energy: -161.947915 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -507.872701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.872701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.286099 (E_RNA) where: Base-Base interactions energy: -358.946 where: short stacking energy: -150.282 Base-Backbone interact. energy: -0.282 local terms energy: -149.057495 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -42.253 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: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -496.160741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.160741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.383951 (E_RNA) where: Base-Base interactions energy: -347.755 where: short stacking energy: -148.643 Base-Backbone interact. energy: 0.507 local terms energy: -149.136123 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -40.833 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: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -490.841784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.841784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.142370 (E_RNA) where: Base-Base interactions energy: -356.347 where: short stacking energy: -134.442 Base-Backbone interact. energy: -1.082 local terms energy: -133.713043 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -478.705245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.705245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.165895 (E_RNA) where: Base-Base interactions energy: -336.778 where: short stacking energy: -138.020 Base-Backbone interact. energy: -0.714 local terms energy: -141.673584 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -35.535 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: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -478.939089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.939089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.139356 (E_RNA) where: Base-Base interactions energy: -337.407 where: short stacking energy: -139.081 Base-Backbone interact. energy: -0.490 local terms energy: -141.242837 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -36.490 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: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -463.745564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.745564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.259472 (E_RNA) where: Base-Base interactions energy: -342.305 where: short stacking energy: -143.845 Base-Backbone interact. energy: 2.594 local terms energy: -124.548812 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -436.710371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.710371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.273324 (E_RNA) where: Base-Base interactions energy: -309.102 where: short stacking energy: -104.907 Base-Backbone interact. energy: -1.178 local terms energy: -126.993898 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -545.607163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.607163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.835207 (E_RNA) where: Base-Base interactions energy: -378.769 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.492 local terms energy: -166.573577 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -48.689 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: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -542.436610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.436610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.596098 (E_RNA) where: Base-Base interactions energy: -381.961 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.114 local terms energy: -160.520859 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -43.827 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: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -525.586885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.586885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.744591 (E_RNA) where: Base-Base interactions energy: -366.198 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.153 local terms energy: -159.393503 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -45.971 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: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -520.576054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.576054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.845386 (E_RNA) where: Base-Base interactions energy: -364.568 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.013 local terms energy: -156.263788 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -45.778 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: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -504.431499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.431499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.648661 (E_RNA) where: Base-Base interactions energy: -361.550 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.738 local terms energy: -142.360858 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -41.148 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: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -485.967504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.967504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.157368 (E_RNA) where: Base-Base interactions energy: -346.787 where: short stacking energy: -137.396 Base-Backbone interact. energy: -0.476 local terms energy: -138.894178 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -37.536 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: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -499.773855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.773855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.027593 (E_RNA) where: Base-Base interactions energy: -348.830 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.276 local terms energy: -150.920876 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -477.545767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.545767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.740217 (E_RNA) where: Base-Base interactions energy: -341.897 where: short stacking energy: -140.231 Base-Backbone interact. energy: -0.165 local terms energy: -135.677815 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -457.371004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.371004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.288821 (E_RNA) where: Base-Base interactions energy: -315.613 where: short stacking energy: -128.424 Base-Backbone interact. energy: -0.599 local terms energy: -142.076271 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -39.106 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: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -455.825205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.825205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.227162 (E_RNA) where: Base-Base interactions energy: -323.281 where: short stacking energy: -132.226 Base-Backbone interact. energy: -0.076 local terms energy: -132.869971 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -548.100432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.100432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.428555 (E_RNA) where: Base-Base interactions energy: -379.499 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.120 local terms energy: -168.808696 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -525.061284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.061284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.409646 (E_RNA) where: Base-Base interactions energy: -367.181 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.227 local terms energy: -158.001540 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -45.552 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: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -536.985243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.985243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.395933 (E_RNA) where: Base-Base interactions energy: -385.290 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.534 local terms energy: -151.571924 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -508.680922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.680922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.238487 (E_RNA) where: Base-Base interactions energy: -354.897 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.039 local terms energy: -154.302590 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -505.359142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.359142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.559205 (E_RNA) where: Base-Base interactions energy: -353.881 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.021 local terms energy: -151.656920 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -40.010 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: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -482.250537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.250537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.637493 (E_RNA) where: Base-Base interactions energy: -334.529 where: short stacking energy: -128.396 Base-Backbone interact. energy: -0.674 local terms energy: -147.434390 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -482.420533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.420533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.761986 (E_RNA) where: Base-Base interactions energy: -342.928 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.474 local terms energy: -139.360154 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -39.908 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: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -467.916181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.916181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.184678 (E_RNA) where: Base-Base interactions energy: -335.514 where: short stacking energy: -127.724 Base-Backbone interact. energy: -0.399 local terms energy: -132.271223 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -456.660960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.660960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.816027 (E_RNA) where: Base-Base interactions energy: -325.131 where: short stacking energy: -127.583 Base-Backbone interact. energy: 1.411 local terms energy: -133.096047 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -439.373400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.373400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.779367 (E_RNA) where: Base-Base interactions energy: -306.629 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.284 local terms energy: -132.866613 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -34.193 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: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -542.988268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.988268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.081782 (E_RNA) where: Base-Base interactions energy: -382.384 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.325 local terms energy: -160.373046 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -45.885 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: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -538.645300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.645300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.764222 (E_RNA) where: Base-Base interactions energy: -380.658 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.022 local terms energy: -158.084289 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -525.325733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.325733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.772148 (E_RNA) where: Base-Base interactions energy: -361.336 where: short stacking energy: -148.579 Base-Backbone interact. energy: -1.239 local terms energy: -163.197050 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -43.860 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: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -526.795701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.795701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.137950 (E_RNA) where: Base-Base interactions energy: -358.767 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.824 local terms energy: -167.546965 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -44.830 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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -498.706797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.706797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.251353 (E_RNA) where: Base-Base interactions energy: -358.702 where: short stacking energy: -138.517 Base-Backbone interact. energy: -1.787 local terms energy: -138.762315 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -509.286602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.286602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.597635 (E_RNA) where: Base-Base interactions energy: -357.065 where: short stacking energy: -150.678 Base-Backbone interact. energy: 0.460 local terms energy: -152.992574 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -40.036 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: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -486.598061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.598061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.824812 (E_RNA) where: Base-Base interactions energy: -325.200 where: short stacking energy: -128.019 Base-Backbone interact. energy: 0.982 local terms energy: -162.606349 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -472.678721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.678721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.080174 (E_RNA) where: Base-Base interactions energy: -337.624 where: short stacking energy: -133.683 Base-Backbone interact. energy: -0.598 local terms energy: -134.857998 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -38.011 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: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -453.381119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.381119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.808019 (E_RNA) where: Base-Base interactions energy: -323.921 where: short stacking energy: -135.361 Base-Backbone interact. energy: -0.923 local terms energy: -128.963698 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -458.247509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.247509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.788093 (E_RNA) where: Base-Base interactions energy: -323.181 where: short stacking energy: -128.647 Base-Backbone interact. energy: -0.237 local terms energy: -135.370042 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -32.742 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: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -544.002675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.002675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.142976 (E_RNA) where: Base-Base interactions energy: -383.165 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.001 local terms energy: -160.976845 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -48.169 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: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -543.479913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.479913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.515814 (E_RNA) where: Base-Base interactions energy: -382.730 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.726 local terms energy: -160.060509 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -527.578421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.578421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.738295 (E_RNA) where: Base-Base interactions energy: -367.644 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.002 local terms energy: -160.092633 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -46.249 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: 54 Temperature: 1.050000 Total energy: -533.680461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.680461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.999650 (E_RNA) where: Base-Base interactions energy: -368.703 where: short stacking energy: -157.637 Base-Backbone interact. energy: 0.445 local terms energy: -165.741454 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -38.556 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: 54 Temperature: 1.100000 Total energy: -489.934115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.934115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.159471 (E_RNA) where: Base-Base interactions energy: -343.368 where: short stacking energy: -141.027 Base-Backbone interact. energy: 0.386 local terms energy: -147.176975 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -38.514 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: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -492.155283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.155283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.721427 (E_RNA) where: Base-Base interactions energy: -352.343 where: short stacking energy: -143.667 Base-Backbone interact. energy: -0.404 local terms energy: -139.974703 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -461.229509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.229509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.398915 (E_RNA) where: Base-Base interactions energy: -325.117 where: short stacking energy: -127.611 Base-Backbone interact. energy: -0.723 local terms energy: -135.558869 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -471.965744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.965744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.144920 (E_RNA) where: Base-Base interactions energy: -328.895 where: short stacking energy: -132.121 Base-Backbone interact. energy: -0.922 local terms energy: -142.328419 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -38.547 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: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -461.056911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.056911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.105710 (E_RNA) where: Base-Base interactions energy: -329.663 where: short stacking energy: -128.480 Base-Backbone interact. energy: -0.646 local terms energy: -130.796690 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -32.399 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -456.525207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.525207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.874529 (E_RNA) where: Base-Base interactions energy: -316.906 where: short stacking energy: -119.115 Base-Backbone interact. energy: -0.854 local terms energy: -139.114325 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -38.145 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: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -546.614175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.614175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.907275 (E_RNA) where: Base-Base interactions energy: -388.972 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.281 local terms energy: -157.654540 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -46.980 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -552.927759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.927759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.017984 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -161.510 Base-Backbone interact. energy: 0.423 local terms energy: -157.619733 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -533.184001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.184001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.220696 (E_RNA) where: Base-Base interactions energy: -370.523 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.198 local terms energy: -162.499707 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -518.115038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.115038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.354653 (E_RNA) where: Base-Base interactions energy: -364.932 where: short stacking energy: -148.032 Base-Backbone interact. energy: -0.128 local terms energy: -153.294364 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -37.354 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: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -487.851852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.851852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.554958 (E_RNA) where: Base-Base interactions energy: -337.839 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.695 local terms energy: -150.020004 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -495.142924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.142924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.321342 (E_RNA) where: Base-Base interactions energy: -350.751 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.922 local terms energy: -143.647470 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -40.452 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -486.445558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.445558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.688883 (E_RNA) where: Base-Base interactions energy: -345.540 where: short stacking energy: -140.880 Base-Backbone interact. energy: -0.511 local terms energy: -140.638780 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -36.618 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: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -464.327101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.327101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.853430 (E_RNA) where: Base-Base interactions energy: -332.593 where: short stacking energy: -131.904 Base-Backbone interact. energy: -0.222 local terms energy: -132.038345 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -473.096630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.096630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.695635 (E_RNA) where: Base-Base interactions energy: -333.022 where: short stacking energy: -128.874 Base-Backbone interact. energy: -0.200 local terms energy: -140.473361 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -30.826 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: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -480.941313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.941313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.219650 (E_RNA) where: Base-Base interactions energy: -350.544 where: short stacking energy: -142.565 Base-Backbone interact. energy: -0.062 local terms energy: -130.613537 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -40.757 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: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -554.978422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.978422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.116791 (E_RNA) where: Base-Base interactions energy: -383.640 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.844 local terms energy: -170.632511 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -45.990 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: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -540.160276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.160276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.384726 (E_RNA) where: Base-Base interactions energy: -373.240 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.240 local terms energy: -166.905037 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -44.364 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: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -521.608240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.608240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.898986 (E_RNA) where: Base-Base interactions energy: -368.654 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.413 local terms energy: -152.831928 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -47.379 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: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -505.710689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.710689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.890426 (E_RNA) where: Base-Base interactions energy: -350.217 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.405 local terms energy: -155.268361 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -38.215 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: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -509.245966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.245966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.505570 (E_RNA) where: Base-Base interactions energy: -349.882 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.388 local terms energy: -159.235436 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -42.376 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: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -493.691567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.691567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.949131 (E_RNA) where: Base-Base interactions energy: -348.008 where: short stacking energy: -147.562 Base-Backbone interact. energy: -0.386 local terms energy: -145.555324 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -39.277 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: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -483.140066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.140066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.523606 (E_RNA) where: Base-Base interactions energy: -346.432 where: short stacking energy: -141.903 Base-Backbone interact. energy: -0.545 local terms energy: -136.546802 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -33.481 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -453.765000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.765000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.044937 (E_RNA) where: Base-Base interactions energy: -321.561 where: short stacking energy: -127.357 Base-Backbone interact. energy: 5.728 local terms energy: -138.211979 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -33.027 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: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -451.967779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.967779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.882501 (E_RNA) where: Base-Base interactions energy: -323.887 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.163 local terms energy: -128.832506 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -451.870663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.870663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.243288 (E_RNA) where: Base-Base interactions energy: -332.601 where: short stacking energy: -126.629 Base-Backbone interact. energy: -0.158 local terms energy: -119.484444 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -38.384 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: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -548.606575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.606575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.742069 (E_RNA) where: Base-Base interactions energy: -384.988 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.823 local terms energy: -162.931352 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.817 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: 57 Temperature: 0.950000 Total energy: -537.175173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.175173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.230354 (E_RNA) where: Base-Base interactions energy: -376.046 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.064 local terms energy: -161.120190 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.055 (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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -515.931141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.931141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.127305 (E_RNA) where: Base-Base interactions energy: -363.292 where: short stacking energy: -142.748 Base-Backbone interact. energy: -0.191 local terms energy: -152.644063 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -524.022022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.022022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.178769 (E_RNA) where: Base-Base interactions energy: -361.104 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.013 local terms energy: -163.061704 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -44.174 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: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -508.593426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.593426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.995484 (E_RNA) where: Base-Base interactions energy: -359.223 where: short stacking energy: -148.331 Base-Backbone interact. energy: -0.873 local terms energy: -148.898787 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -40.530 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: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -492.038860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.038860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.667168 (E_RNA) where: Base-Base interactions energy: -337.114 where: short stacking energy: -138.112 Base-Backbone interact. energy: -0.397 local terms energy: -155.156148 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -37.155 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: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -483.103769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.103769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.320691 (E_RNA) where: Base-Base interactions energy: -338.591 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.565 local terms energy: -144.164914 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -34.327 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -472.712066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.712066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.892839 (E_RNA) where: Base-Base interactions energy: -334.919 where: short stacking energy: -131.559 Base-Backbone interact. energy: -0.321 local terms energy: -137.653097 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -37.336 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -447.781415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.781415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.127717 (E_RNA) where: Base-Base interactions energy: -322.208 where: short stacking energy: -124.503 Base-Backbone interact. energy: -0.257 local terms energy: -125.663327 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -29.604 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: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -431.062470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.062470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.656398 (E_RNA) where: Base-Base interactions energy: -316.856 where: short stacking energy: -129.838 Base-Backbone interact. energy: -0.536 local terms energy: -114.264170 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -541.613367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.613367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.154621 (E_RNA) where: Base-Base interactions energy: -377.847 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.072 local terms energy: -164.235812 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -44.847 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: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -534.004421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.004421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.401026 (E_RNA) where: Base-Base interactions energy: -368.679 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.273 local terms energy: -165.448568 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -46.473 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: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -517.018083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.018083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.145679 (E_RNA) where: Base-Base interactions energy: -364.754 where: short stacking energy: -149.024 Base-Backbone interact. energy: 0.248 local terms energy: -152.639192 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -38.959 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: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -522.267239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.267239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.315017 (E_RNA) where: Base-Base interactions energy: -362.341 where: short stacking energy: -143.637 Base-Backbone interact. energy: -1.222 local terms energy: -158.751952 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -43.338 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: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -509.866760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.866760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.002584 (E_RNA) where: Base-Base interactions energy: -353.677 where: short stacking energy: -148.563 Base-Backbone interact. energy: -0.060 local terms energy: -156.265654 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -42.098 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: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -490.417975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.417975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.811563 (E_RNA) where: Base-Base interactions energy: -345.848 where: short stacking energy: -134.177 Base-Backbone interact. energy: -0.052 local terms energy: -144.911478 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -37.411 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: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -468.720447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.720447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.278003 (E_RNA) where: Base-Base interactions energy: -333.528 where: short stacking energy: -136.844 Base-Backbone interact. energy: -0.193 local terms energy: -135.556925 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -468.613837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.613837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.165011 (E_RNA) where: Base-Base interactions energy: -323.752 where: short stacking energy: -135.053 Base-Backbone interact. energy: -0.066 local terms energy: -145.347052 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -456.500735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.500735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.191068 (E_RNA) where: Base-Base interactions energy: -334.695 where: short stacking energy: -138.296 Base-Backbone interact. energy: 4.645 local terms energy: -127.140968 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -35.932 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: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -434.143050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.143050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.632747 (E_RNA) where: Base-Base interactions energy: -316.084 where: short stacking energy: -116.435 Base-Backbone interact. energy: -0.424 local terms energy: -118.125360 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -24.482 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: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -547.513067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.513067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.721994 (E_RNA) where: Base-Base interactions energy: -385.684 where: short stacking energy: -165.703 Base-Backbone interact. energy: -1.083 local terms energy: -160.955088 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -47.517 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -528.595187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.595187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.879955 (E_RNA) where: Base-Base interactions energy: -365.894 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.186 local terms energy: -162.799387 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -523.927280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.927280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.064032 (E_RNA) where: Base-Base interactions energy: -369.114 where: short stacking energy: -151.507 Base-Backbone interact. energy: -0.103 local terms energy: -154.846924 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -38.869 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: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -512.026394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.026394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.230766 (E_RNA) where: Base-Base interactions energy: -362.283 where: short stacking energy: -154.351 Base-Backbone interact. energy: -1.316 local terms energy: -148.631274 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -40.286 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: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -520.199760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.199760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.339308 (E_RNA) where: Base-Base interactions energy: -361.392 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.245 local terms energy: -158.702676 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -43.486 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: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -492.227703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.227703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.575761 (E_RNA) where: Base-Base interactions energy: -349.585 where: short stacking energy: -138.906 Base-Backbone interact. energy: -1.080 local terms energy: -141.910484 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -42.680 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: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -474.882442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.882442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.986976 (E_RNA) where: Base-Base interactions energy: -338.684 where: short stacking energy: -139.343 Base-Backbone interact. energy: -0.805 local terms energy: -135.498331 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -465.968055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.968055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.376354 (E_RNA) where: Base-Base interactions energy: -335.260 where: short stacking energy: -133.387 Base-Backbone interact. energy: -0.015 local terms energy: -131.101270 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -450.392110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.392110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.102078 (E_RNA) where: Base-Base interactions energy: -320.073 where: short stacking energy: -133.910 Base-Backbone interact. energy: -0.396 local terms energy: -130.633062 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -439.779301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.779301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.144042 (E_RNA) where: Base-Base interactions energy: -320.546 where: short stacking energy: -129.080 Base-Backbone interact. energy: -0.082 local terms energy: -119.515732 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -33.571 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: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -538.308987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.308987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.484269 (E_RNA) where: Base-Base interactions energy: -385.978 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.387 local terms energy: -152.119462 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -529.180085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.180085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.763426 (E_RNA) where: Base-Base interactions energy: -368.178 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.339 local terms energy: -161.246639 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -527.269662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.269662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.493108 (E_RNA) where: Base-Base interactions energy: -362.339 where: short stacking energy: -160.114 Base-Backbone interact. energy: 1.029 local terms energy: -166.182602 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -43.238 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: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -505.485052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.485052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.785932 (E_RNA) where: Base-Base interactions energy: -354.521 where: short stacking energy: -145.353 Base-Backbone interact. energy: 0.857 local terms energy: -152.122387 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -41.248 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: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -509.397249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.397249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.529415 (E_RNA) where: Base-Base interactions energy: -358.819 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.576 local terms energy: -150.134391 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.132 (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: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -497.336727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.336727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.883731 (E_RNA) where: Base-Base interactions energy: -353.571 where: short stacking energy: -145.073 Base-Backbone interact. energy: -0.252 local terms energy: -144.061123 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -474.460102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.460102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.663400 (E_RNA) where: Base-Base interactions energy: -343.438 where: short stacking energy: -135.533 Base-Backbone interact. energy: -0.316 local terms energy: -130.910219 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -34.684 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: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -473.401328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.401328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.883159 (E_RNA) where: Base-Base interactions energy: -345.403 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.734 local terms energy: -127.746324 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -446.020680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.020680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.394661 (E_RNA) where: Base-Base interactions energy: -314.107 where: short stacking energy: -126.210 Base-Backbone interact. energy: -0.102 local terms energy: -132.186362 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -32.079 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: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -477.809150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.809150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.425372 (E_RNA) where: Base-Base interactions energy: -333.238 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.035 local terms energy: -145.152742 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -532.288671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.288671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.606288 (E_RNA) where: Base-Base interactions energy: -376.200 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.288 local terms energy: -156.118366 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -537.437471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.437471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.525061 (E_RNA) where: Base-Base interactions energy: -376.437 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.046 local terms energy: -161.041661 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -48.392 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: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -531.129336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.129336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.212933 (E_RNA) where: Base-Base interactions energy: -384.016 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.343 local terms energy: -146.853539 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -45.129 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: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -514.569120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.569120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.797901 (E_RNA) where: Base-Base interactions energy: -359.779 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.779 local terms energy: -154.239636 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -504.839209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.839209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.081348 (E_RNA) where: Base-Base interactions energy: -342.616 where: short stacking energy: -137.601 Base-Backbone interact. energy: -0.116 local terms energy: -162.348844 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -41.819 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: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -481.888469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.888469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.049329 (E_RNA) where: Base-Base interactions energy: -336.651 where: short stacking energy: -134.980 Base-Backbone interact. energy: -0.297 local terms energy: -145.100640 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -35.961 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: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -483.695993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.695993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.815884 (E_RNA) where: Base-Base interactions energy: -340.609 where: short stacking energy: -130.596 Base-Backbone interact. energy: -1.100 local terms energy: -142.107501 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -40.530 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: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -461.047390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.047390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.974242 (E_RNA) where: Base-Base interactions energy: -328.525 where: short stacking energy: -130.164 Base-Backbone interact. energy: -0.645 local terms energy: -132.804138 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -459.371022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.371022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.465823 (E_RNA) where: Base-Base interactions energy: -337.185 where: short stacking energy: -133.528 Base-Backbone interact. energy: 0.164 local terms energy: -122.445018 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -30.181 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -452.065334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.065334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.584393 (E_RNA) where: Base-Base interactions energy: -337.142 where: short stacking energy: -135.123 Base-Backbone interact. energy: 2.225 local terms energy: -117.668011 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -30.054 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -550.955597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.955597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.036120 (E_RNA) where: Base-Base interactions energy: -386.464 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.682 local terms energy: -163.890479 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.081 (S_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: 62 Temperature: 0.950000 Total energy: -522.487396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.487396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.674602 (E_RNA) where: Base-Base interactions energy: -361.293 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.973 local terms energy: -160.408144 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -39.536 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: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -526.274682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.274682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.391130 (E_RNA) where: Base-Base interactions energy: -367.093 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.177 local terms energy: -159.120581 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -46.525 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: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -499.489795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.489795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.655817 (E_RNA) where: Base-Base interactions energy: -347.325 where: short stacking energy: -145.285 Base-Backbone interact. energy: -0.101 local terms energy: -152.229778 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -41.103 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: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -511.375402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.375402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.771607 (E_RNA) where: Base-Base interactions energy: -354.485 where: short stacking energy: -140.797 Base-Backbone interact. energy: -0.216 local terms energy: -157.070771 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -500.233805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.233805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.302689 (E_RNA) where: Base-Base interactions energy: -358.594 where: short stacking energy: -145.266 Base-Backbone interact. energy: 0.234 local terms energy: -141.942783 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -501.496275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.496275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.563711 (E_RNA) where: Base-Base interactions energy: -361.870 where: short stacking energy: -150.286 Base-Backbone interact. energy: -0.153 local terms energy: -139.540367 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -39.181 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -459.663795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.663795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.214504 (E_RNA) where: Base-Base interactions energy: -335.828 where: short stacking energy: -129.716 Base-Backbone interact. energy: -0.671 local terms energy: -123.714730 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -465.435358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.435358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.831115 (E_RNA) where: Base-Base interactions energy: -332.023 where: short stacking energy: -132.386 Base-Backbone interact. energy: -0.137 local terms energy: -133.671074 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -446.293299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.293299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.589592 (E_RNA) where: Base-Base interactions energy: -324.341 where: short stacking energy: -127.522 Base-Backbone interact. energy: 0.381 local terms energy: -122.629302 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -30.672 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: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -557.622902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.622902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.745038 (E_RNA) where: Base-Base interactions energy: -384.350 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.154 local terms energy: -173.241894 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -539.365249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.365249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.560179 (E_RNA) where: Base-Base interactions energy: -381.477 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.261 local terms energy: -157.822660 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -45.149 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: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -521.276631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.276631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.527404 (E_RNA) where: Base-Base interactions energy: -363.982 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.189 local terms energy: -157.356548 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -41.279 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: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -521.354084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.354084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.414089 (E_RNA) where: Base-Base interactions energy: -367.278 where: short stacking energy: -147.703 Base-Backbone interact. energy: -0.351 local terms energy: -153.785622 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -498.810892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.810892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.231780 (E_RNA) where: Base-Base interactions energy: -348.118 where: short stacking energy: -147.693 Base-Backbone interact. energy: -0.410 local terms energy: -150.704003 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -500.383342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.383342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.676042 (E_RNA) where: Base-Base interactions energy: -355.858 where: short stacking energy: -155.490 Base-Backbone interact. energy: -0.076 local terms energy: -144.742119 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -489.230406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.230406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.494644 (E_RNA) where: Base-Base interactions energy: -351.353 where: short stacking energy: -144.721 Base-Backbone interact. energy: -0.190 local terms energy: -137.951661 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -39.028 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: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -474.569279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.569279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.760758 (E_RNA) where: Base-Base interactions energy: -320.228 where: short stacking energy: -129.129 Base-Backbone interact. energy: -0.299 local terms energy: -154.233747 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -33.398 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -458.364902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.364902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.649150 (E_RNA) where: Base-Base interactions energy: -340.969 where: short stacking energy: -131.851 Base-Backbone interact. energy: -0.808 local terms energy: -116.871562 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -34.725 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: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -442.662347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.662347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.846610 (E_RNA) where: Base-Base interactions energy: -319.350 where: short stacking energy: -130.321 Base-Backbone interact. energy: -0.195 local terms energy: -123.301153 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -34.092 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: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -548.879907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.879907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.088948 (E_RNA) where: Base-Base interactions energy: -382.975 where: short stacking energy: -167.981 Base-Backbone interact. energy: -1.393 local terms energy: -164.720751 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -49.747 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -547.184582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.184582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.335138 (E_RNA) where: Base-Base interactions energy: -376.885 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.096 local terms energy: -170.354013 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -47.157 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: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -507.676084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.676084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.286814 (E_RNA) where: Base-Base interactions energy: -355.389 where: short stacking energy: -143.062 Base-Backbone interact. energy: 2.947 local terms energy: -155.845093 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -536.653900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.653900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.728447 (E_RNA) where: Base-Base interactions energy: -387.365 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.323 local terms energy: -149.040466 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -43.771 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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -507.893540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.893540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.510054 (E_RNA) where: Base-Base interactions energy: -355.797 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.358 local terms energy: -152.355171 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -42.080 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: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -488.141465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.141465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.363871 (E_RNA) where: Base-Base interactions energy: -349.591 where: short stacking energy: -138.739 Base-Backbone interact. energy: -0.325 local terms energy: -138.447424 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -39.350 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: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -481.973618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.973618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.227246 (E_RNA) where: Base-Base interactions energy: -344.081 where: short stacking energy: -135.902 Base-Backbone interact. energy: 1.261 local terms energy: -139.406804 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -461.482985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.482985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.639884 (E_RNA) where: Base-Base interactions energy: -322.261 where: short stacking energy: -119.241 Base-Backbone interact. energy: 0.365 local terms energy: -139.744074 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -31.523 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: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -453.624677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.624677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.093229 (E_RNA) where: Base-Base interactions energy: -315.649 where: short stacking energy: -124.887 Base-Backbone interact. energy: -0.952 local terms energy: -137.492030 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -32.023 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: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -450.678281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.678281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.000640 (E_RNA) where: Base-Base interactions energy: -324.477 where: short stacking energy: -130.968 Base-Backbone interact. energy: -0.067 local terms energy: -126.456299 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -36.341 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: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -558.635572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.635572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.704214 (E_RNA) where: Base-Base interactions energy: -395.435 where: short stacking energy: -167.185 Base-Backbone interact. energy: 0.587 local terms energy: -163.856185 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -534.967330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.967330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.331506 (E_RNA) where: Base-Base interactions energy: -373.219 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.307 local terms energy: -161.805336 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -44.078 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: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -511.416176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.416176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.535284 (E_RNA) where: Base-Base interactions energy: -353.541 where: short stacking energy: -148.102 Base-Backbone interact. energy: -0.076 local terms energy: -157.918165 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -515.141806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.141806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.447455 (E_RNA) where: Base-Base interactions energy: -369.066 where: short stacking energy: -144.988 Base-Backbone interact. energy: 0.345 local terms energy: -146.727157 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -505.606697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.606697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.634296 (E_RNA) where: Base-Base interactions energy: -356.472 where: short stacking energy: -149.764 Base-Backbone interact. energy: -0.162 local terms energy: -149.001053 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -483.192068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.192068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.659686 (E_RNA) where: Base-Base interactions energy: -337.967 where: short stacking energy: -136.986 Base-Backbone interact. energy: -0.294 local terms energy: -145.398679 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -35.175 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: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -482.080866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.080866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.416124 (E_RNA) where: Base-Base interactions energy: -341.736 where: short stacking energy: -140.905 Base-Backbone interact. energy: -0.616 local terms energy: -140.063737 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -39.990 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: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -471.146529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.146529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.631592 (E_RNA) where: Base-Base interactions energy: -339.021 where: short stacking energy: -133.445 Base-Backbone interact. energy: -0.019 local terms energy: -132.591277 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -471.598819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.598819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.249674 (E_RNA) where: Base-Base interactions energy: -339.059 where: short stacking energy: -132.297 Base-Backbone interact. energy: 0.409 local terms energy: -133.599920 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -34.228 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: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -447.314013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.314013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.572269 (E_RNA) where: Base-Base interactions energy: -326.821 where: short stacking energy: -128.827 Base-Backbone interact. energy: -0.977 local terms energy: -119.774481 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -35.121 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: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -551.817854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.817854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.955760 (E_RNA) where: Base-Base interactions energy: -387.699 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.352 local terms energy: -163.905033 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -49.368 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -538.328130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.328130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.389173 (E_RNA) where: Base-Base interactions energy: -383.393 where: short stacking energy: -147.981 Base-Backbone interact. energy: -0.373 local terms energy: -154.622881 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -35.922 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: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -512.557128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.557128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.642752 (E_RNA) where: Base-Base interactions energy: -358.928 where: short stacking energy: -150.565 Base-Backbone interact. energy: -1.317 local terms energy: -152.397257 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -37.652 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: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -505.550766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.550766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.759829 (E_RNA) where: Base-Base interactions energy: -355.884 where: short stacking energy: -146.051 Base-Backbone interact. energy: -0.151 local terms energy: -149.725478 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -489.599875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.599875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.095229 (E_RNA) where: Base-Base interactions energy: -351.496 where: short stacking energy: -149.893 Base-Backbone interact. energy: 1.180 local terms energy: -139.779265 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -37.312 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: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -492.755195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.755195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.999660 (E_RNA) where: Base-Base interactions energy: -347.680 where: short stacking energy: -135.597 Base-Backbone interact. energy: -0.213 local terms energy: -145.106032 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -36.729 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: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -483.161315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.161315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.569495 (E_RNA) where: Base-Base interactions energy: -346.212 where: short stacking energy: -141.116 Base-Backbone interact. energy: -1.042 local terms energy: -136.315519 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -38.833 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: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -476.470681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.470681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.734115 (E_RNA) where: Base-Base interactions energy: -333.776 where: short stacking energy: -135.722 Base-Backbone interact. energy: -0.381 local terms energy: -142.576514 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -34.094 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: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -464.381732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.381732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.072814 (E_RNA) where: Base-Base interactions energy: -337.004 where: short stacking energy: -133.133 Base-Backbone interact. energy: -0.229 local terms energy: -127.839568 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -39.096 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: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -456.551279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.551279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.196084 (E_RNA) where: Base-Base interactions energy: -334.565 where: short stacking energy: -134.389 Base-Backbone interact. energy: 0.348 local terms energy: -122.979134 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -33.072 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: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -554.009657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.009657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.065248 (E_RNA) where: Base-Base interactions energy: -395.885 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.332 local terms energy: -157.848451 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -45.353 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: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -527.425950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.425950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.897010 (E_RNA) where: Base-Base interactions energy: -361.465 where: short stacking energy: -152.233 Base-Backbone interact. energy: -0.566 local terms energy: -165.865914 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -42.406 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: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -534.903171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.903171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.073722 (E_RNA) where: Base-Base interactions energy: -380.505 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.008 local terms energy: -154.561144 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -47.144 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: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -514.732345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.732345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.051507 (E_RNA) where: Base-Base interactions energy: -362.416 where: short stacking energy: -148.941 Base-Backbone interact. energy: 0.794 local terms energy: -153.430020 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -38.162 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -482.418369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.418369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.882097 (E_RNA) where: Base-Base interactions energy: -343.754 where: short stacking energy: -145.729 Base-Backbone interact. energy: -0.006 local terms energy: -139.122216 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -502.511726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.511726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.706350 (E_RNA) where: Base-Base interactions energy: -352.156 where: short stacking energy: -145.925 Base-Backbone interact. energy: 1.430 local terms energy: -151.979795 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -42.811 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: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -464.587301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.587301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.864434 (E_RNA) where: Base-Base interactions energy: -329.038 where: short stacking energy: -130.835 Base-Backbone interact. energy: -0.621 local terms energy: -135.206020 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -33.764 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: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -465.400325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.400325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.564554 (E_RNA) where: Base-Base interactions energy: -324.239 where: short stacking energy: -123.556 Base-Backbone interact. energy: -0.181 local terms energy: -141.145278 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -30.856 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -504.491958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.491958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.110548 (E_RNA) where: Base-Base interactions energy: -352.568 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.322 local terms energy: -152.221104 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -471.184054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.184054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.588333 (E_RNA) where: Base-Base interactions energy: -337.947 where: short stacking energy: -142.172 Base-Backbone interact. energy: -0.389 local terms energy: -133.252503 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -557.557852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.557852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.664572 (E_RNA) where: Base-Base interactions energy: -392.388 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.091 local terms energy: -165.185953 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -46.060 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: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -533.662555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.662555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.713051 (E_RNA) where: Base-Base interactions energy: -381.932 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.405 local terms energy: -151.376612 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -39.883 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: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -512.831656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.831656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.093048 (E_RNA) where: Base-Base interactions energy: -355.781 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.864 local terms energy: -156.447703 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -518.011617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.011617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.419929 (E_RNA) where: Base-Base interactions energy: -361.030 where: short stacking energy: -151.817 Base-Backbone interact. energy: -0.045 local terms energy: -157.344522 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -42.002 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: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -521.823018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.823018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.980390 (E_RNA) where: Base-Base interactions energy: -366.396 where: short stacking energy: -157.943 Base-Backbone interact. energy: 1.323 local terms energy: -156.907206 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -46.469 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -492.481371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.481371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.593769 (E_RNA) where: Base-Base interactions energy: -350.714 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.377 local terms energy: -141.503478 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -46.487 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: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -485.420301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.420301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.623517 (E_RNA) where: Base-Base interactions energy: -347.542 where: short stacking energy: -142.092 Base-Backbone interact. energy: -0.640 local terms energy: -137.441646 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -34.319 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: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -467.080507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.080507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.331449 (E_RNA) where: Base-Base interactions energy: -330.956 where: short stacking energy: -129.647 Base-Backbone interact. energy: -0.229 local terms energy: -136.146376 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -29.036 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: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -454.686112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.686112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.892382 (E_RNA) where: Base-Base interactions energy: -322.525 where: short stacking energy: -123.230 Base-Backbone interact. energy: 0.099 local terms energy: -132.466858 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -35.443 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: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -446.226568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.226568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.726198 (E_RNA) where: Base-Base interactions energy: -321.656 where: short stacking energy: -121.788 Base-Backbone interact. energy: -0.316 local terms energy: -124.754392 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -548.816051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.816051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.013037 (E_RNA) where: Base-Base interactions energy: -382.452 where: short stacking energy: -159.324 Base-Backbone interact. energy: 0.894 local terms energy: -167.455226 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -48.027 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -530.976277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.976277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.103805 (E_RNA) where: Base-Base interactions energy: -369.647 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.667 local terms energy: -160.789818 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -46.032 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: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -524.529292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.529292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.705122 (E_RNA) where: Base-Base interactions energy: -368.019 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.071 local terms energy: -156.615380 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -502.156188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.156188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.392848 (E_RNA) where: Base-Base interactions energy: -350.061 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.369 local terms energy: -151.962955 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -37.304 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: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -508.355163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.355163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.547394 (E_RNA) where: Base-Base interactions energy: -359.391 where: short stacking energy: -152.157 Base-Backbone interact. energy: -0.321 local terms energy: -148.834690 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -43.502 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: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -483.202729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.202729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.627656 (E_RNA) where: Base-Base interactions energy: -348.234 where: short stacking energy: -145.320 Base-Backbone interact. energy: -0.435 local terms energy: -134.958313 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -480.568372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.568372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.790891 (E_RNA) where: Base-Base interactions energy: -345.296 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.879 local terms energy: -134.615970 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -471.202955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.202955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.247039 (E_RNA) where: Base-Base interactions energy: -343.099 where: short stacking energy: -136.788 Base-Backbone interact. energy: -1.359 local terms energy: -126.788655 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -36.037 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: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -460.711686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.711686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.288950 (E_RNA) where: Base-Base interactions energy: -319.438 where: short stacking energy: -130.427 Base-Backbone interact. energy: -0.419 local terms energy: -141.431833 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -447.980786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.980786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.226704 (E_RNA) where: Base-Base interactions energy: -324.001 where: short stacking energy: -135.584 Base-Backbone interact. energy: -1.567 local terms energy: -122.659100 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -37.900 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: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -561.383862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.383862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.477589 (E_RNA) where: Base-Base interactions energy: -396.543 where: short stacking energy: -167.080 Base-Backbone interact. energy: -1.337 local terms energy: -163.597285 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -48.342 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -537.909168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.909168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.999895 (E_RNA) where: Base-Base interactions energy: -372.538 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.162 local terms energy: -165.300106 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -42.596 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: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -518.454820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.454820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.596901 (E_RNA) where: Base-Base interactions energy: -357.760 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.615 local terms energy: -160.221888 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -43.504 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: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -529.249615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.249615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.561791 (E_RNA) where: Base-Base interactions energy: -382.293 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.045 local terms energy: -147.223642 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -495.355861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.355861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.563705 (E_RNA) where: Base-Base interactions energy: -353.639 where: short stacking energy: -144.290 Base-Backbone interact. energy: 1.002 local terms energy: -142.926678 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -37.512 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: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -495.203467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.203467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.649230 (E_RNA) where: Base-Base interactions energy: -347.287 where: short stacking energy: -147.511 Base-Backbone interact. energy: -0.981 local terms energy: -147.381955 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.098 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: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -467.846284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.846284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.299732 (E_RNA) where: Base-Base interactions energy: -339.954 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.172 local terms energy: -128.173753 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -40.782 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: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -473.122879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.122879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.548328 (E_RNA) where: Base-Base interactions energy: -335.916 where: short stacking energy: -123.124 Base-Backbone interact. energy: -1.252 local terms energy: -136.379777 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -463.220483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.220483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.521512 (E_RNA) where: Base-Base interactions energy: -328.010 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.248 local terms energy: -135.263071 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -31.474 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: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -433.586652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.586652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.136094 (E_RNA) where: Base-Base interactions energy: -304.640 where: short stacking energy: -115.938 Base-Backbone interact. energy: 0.247 local terms energy: -129.742755 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -551.689794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.689794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.744712 (E_RNA) where: Base-Base interactions energy: -393.797 where: short stacking energy: -165.909 Base-Backbone interact. energy: -1.272 local terms energy: -156.675868 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -539.863995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.863995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.578192 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.100 local terms energy: -153.139389 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -520.498263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.498263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.766276 (E_RNA) where: Base-Base interactions energy: -359.106 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.002 local terms energy: -161.658622 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -527.820782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.820782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.102820 (E_RNA) where: Base-Base interactions energy: -358.570 where: short stacking energy: -145.604 Base-Backbone interact. energy: -0.102 local terms energy: -169.430927 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -45.648 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: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -490.855770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.855770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.982182 (E_RNA) where: Base-Base interactions energy: -348.185 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.326 local terms energy: -142.471923 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -41.232 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: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -498.375391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.375391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.488682 (E_RNA) where: Base-Base interactions energy: -350.433 where: short stacking energy: -142.530 Base-Backbone interact. energy: -0.887 local terms energy: -147.168880 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -37.295 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: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -482.001374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.001374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.280612 (E_RNA) where: Base-Base interactions energy: -336.034 where: short stacking energy: -133.639 Base-Backbone interact. energy: -0.312 local terms energy: -145.934996 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -39.691 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: 71 Temperature: 1.250000 Total energy: -466.723032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.723032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.981602 (E_RNA) where: Base-Base interactions energy: -330.579 where: short stacking energy: -130.595 Base-Backbone interact. energy: -0.257 local terms energy: -136.145973 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -32.084 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: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -450.712950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.712950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.876726 (E_RNA) where: Base-Base interactions energy: -332.737 where: short stacking energy: -133.154 Base-Backbone interact. energy: 1.265 local terms energy: -119.404236 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -30.853 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: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -440.122952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.122952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.317179 (E_RNA) where: Base-Base interactions energy: -325.800 where: short stacking energy: -127.297 Base-Backbone interact. energy: 1.813 local terms energy: -116.330081 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -31.088 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: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -542.061351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.061351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.306748 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.078 local terms energy: -164.567548 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -44.282 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: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -538.675207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.675207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.678040 (E_RNA) where: Base-Base interactions energy: -376.992 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.828 local terms energy: -160.858112 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.003 (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: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -522.256566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.256566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.426808 (E_RNA) where: Base-Base interactions energy: -363.246 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.291 local terms energy: -158.890132 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -514.614462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.614462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.799526 (E_RNA) where: Base-Base interactions energy: -363.883 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.920 local terms energy: -149.996245 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -40.743 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: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -503.090440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.090440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.232704 (E_RNA) where: Base-Base interactions energy: -369.090 where: short stacking energy: -140.391 Base-Backbone interact. energy: -0.345 local terms energy: -133.797399 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -32.835 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: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -487.396096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.396096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.802829 (E_RNA) where: Base-Base interactions energy: -338.023 where: short stacking energy: -140.753 Base-Backbone interact. energy: -0.098 local terms energy: -149.682430 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -41.313 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -489.590751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.590751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.037509 (E_RNA) where: Base-Base interactions energy: -340.526 where: short stacking energy: -137.901 Base-Backbone interact. energy: -0.723 local terms energy: -148.788521 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -462.967345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.967345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.607618 (E_RNA) where: Base-Base interactions energy: -331.579 where: short stacking energy: -138.788 Base-Backbone interact. energy: 1.083 local terms energy: -133.111094 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -476.053457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.053457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.604731 (E_RNA) where: Base-Base interactions energy: -335.765 where: short stacking energy: -142.768 Base-Backbone interact. energy: -0.498 local terms energy: -140.341492 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -442.636962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.636962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.183925 (E_RNA) where: Base-Base interactions energy: -310.096 where: short stacking energy: -123.688 Base-Backbone interact. energy: -1.722 local terms energy: -131.366256 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -30.069 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: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -527.735142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.735142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.857657 (E_RNA) where: Base-Base interactions energy: -372.338 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.116 local terms energy: -155.403267 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -45.542 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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -536.888366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.888366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.018934 (E_RNA) where: Base-Base interactions energy: -371.429 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.584 local terms energy: -165.006551 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -43.848 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -525.225187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.225187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.539840 (E_RNA) where: Base-Base interactions energy: -369.095 where: short stacking energy: -146.767 Base-Backbone interact. energy: 0.237 local terms energy: -156.682550 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -37.578 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: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -518.402693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.402693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.644778 (E_RNA) where: Base-Base interactions energy: -359.973 where: short stacking energy: -146.374 Base-Backbone interact. energy: -0.775 local terms energy: -157.896432 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -42.551 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: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -519.798128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.798128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.252026 (E_RNA) where: Base-Base interactions energy: -361.777 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.156 local terms energy: -158.318819 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -510.684091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.684091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.878117 (E_RNA) where: Base-Base interactions energy: -357.240 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.055 local terms energy: -153.582810 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -46.182 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: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -461.611956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.611956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.769567 (E_RNA) where: Base-Base interactions energy: -334.485 where: short stacking energy: -129.183 Base-Backbone interact. energy: -1.148 local terms energy: -126.136701 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -31.025 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -479.769671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.769671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.515828 (E_RNA) where: Base-Base interactions energy: -339.185 where: short stacking energy: -138.697 Base-Backbone interact. energy: -0.092 local terms energy: -141.238618 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -38.782 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: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -465.631224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.631224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.117449 (E_RNA) where: Base-Base interactions energy: -318.461 where: short stacking energy: -121.170 Base-Backbone interact. energy: -0.064 local terms energy: -147.592675 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -452.611405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.611405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.711260 (E_RNA) where: Base-Base interactions energy: -319.036 where: short stacking energy: -127.968 Base-Backbone interact. energy: -0.971 local terms energy: -132.703609 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -35.741 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: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -556.934857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.934857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.262699 (E_RNA) where: Base-Base interactions energy: -390.778 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.418 local terms energy: -166.066854 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -538.356539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.356539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.378583 (E_RNA) where: Base-Base interactions energy: -379.703 where: short stacking energy: -159.602 Base-Backbone interact. energy: 0.516 local terms energy: -159.191853 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -45.969 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: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -515.056675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.056675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.265895 (E_RNA) where: Base-Base interactions energy: -359.480 where: short stacking energy: -141.492 Base-Backbone interact. energy: 0.117 local terms energy: -155.902428 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -40.349 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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -527.607444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.607444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.799854 (E_RNA) where: Base-Base interactions energy: -365.501 where: short stacking energy: -161.979 Base-Backbone interact. energy: 0.098 local terms energy: -162.396101 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -42.015 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: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -509.988954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.988954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.261304 (E_RNA) where: Base-Base interactions energy: -355.885 where: short stacking energy: -147.981 Base-Backbone interact. energy: -0.020 local terms energy: -154.355898 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -44.318 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: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -503.785576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.785576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.983665 (E_RNA) where: Base-Base interactions energy: -353.235 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.248 local terms energy: -150.500252 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -48.090 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: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -498.724453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.724453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.969739 (E_RNA) where: Base-Base interactions energy: -347.691 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.162 local terms energy: -151.116335 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -473.275490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.275490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.788740 (E_RNA) where: Base-Base interactions energy: -331.336 where: short stacking energy: -135.794 Base-Backbone interact. energy: -0.892 local terms energy: -141.560911 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -39.104 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: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -477.828464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.828464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.201099 (E_RNA) where: Base-Base interactions energy: -336.753 where: short stacking energy: -135.488 Base-Backbone interact. energy: -0.974 local terms energy: -140.473560 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -40.739 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: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -456.405723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.405723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.790447 (E_RNA) where: Base-Base interactions energy: -319.515 where: short stacking energy: -122.687 Base-Backbone interact. energy: -0.313 local terms energy: -136.962053 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -33.854 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: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -549.817803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.817803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.063203 (E_RNA) where: Base-Base interactions energy: -379.841 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.487 local terms energy: -169.735429 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -46.494 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: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -537.768040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.768040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.805416 (E_RNA) where: Base-Base interactions energy: -376.944 where: short stacking energy: -156.512 Base-Backbone interact. energy: -1.104 local terms energy: -159.757370 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -515.116426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.116426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.397562 (E_RNA) where: Base-Base interactions energy: -351.350 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.137 local terms energy: -163.909851 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -510.612283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.612283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.812512 (E_RNA) where: Base-Base interactions energy: -353.168 where: short stacking energy: -148.134 Base-Backbone interact. energy: -0.460 local terms energy: -157.184370 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -40.665 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: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -499.223058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.223058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.679653 (E_RNA) where: Base-Base interactions energy: -347.405 where: short stacking energy: -148.817 Base-Backbone interact. energy: 1.180 local terms energy: -153.454224 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -498.316951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.316951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.480462 (E_RNA) where: Base-Base interactions energy: -352.216 where: short stacking energy: -145.089 Base-Backbone interact. energy: -1.121 local terms energy: -145.143839 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -33.690 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: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -494.331676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.331676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.445624 (E_RNA) where: Base-Base interactions energy: -350.257 where: short stacking energy: -140.538 Base-Backbone interact. energy: -0.650 local terms energy: -143.538033 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -39.605 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: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -467.093484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.093484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.637000 (E_RNA) where: Base-Base interactions energy: -336.575 where: short stacking energy: -139.644 Base-Backbone interact. energy: 0.143 local terms energy: -131.205085 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -37.511 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: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -457.765126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.765126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.037355 (E_RNA) where: Base-Base interactions energy: -328.898 where: short stacking energy: -138.840 Base-Backbone interact. energy: -0.194 local terms energy: -128.945729 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -43.061 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -450.647802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.647802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.960158 (E_RNA) where: Base-Base interactions energy: -321.488 where: short stacking energy: -130.451 Base-Backbone interact. energy: -0.149 local terms energy: -129.322757 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -39.116 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: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -552.345020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.345020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.589500 (E_RNA) where: Base-Base interactions energy: -385.970 where: short stacking energy: -161.586 Base-Backbone interact. energy: 0.271 local terms energy: -166.889812 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -42.737 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -547.979690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.983042 (E_RNA) where: Base-Base interactions energy: -385.720 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.343 local terms energy: -161.920013 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.003 (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: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -527.918427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.918427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.248070 (E_RNA) where: Base-Base interactions energy: -363.111 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.025 local terms energy: -165.111330 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -47.168 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: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -507.898757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.898757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.205611 (E_RNA) where: Base-Base interactions energy: -363.258 where: short stacking energy: -149.802 Base-Backbone interact. energy: -0.076 local terms energy: -144.871585 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -38.100 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: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -504.466085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.466085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.717083 (E_RNA) where: Base-Base interactions energy: -351.812 where: short stacking energy: -139.866 Base-Backbone interact. energy: 0.738 local terms energy: -153.642393 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -494.810015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.810015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.132247 (E_RNA) where: Base-Base interactions energy: -348.364 where: short stacking energy: -134.175 Base-Backbone interact. energy: 0.596 local terms energy: -147.364826 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -38.679 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: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -492.310810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.310810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.705169 (E_RNA) where: Base-Base interactions energy: -341.607 where: short stacking energy: -139.699 Base-Backbone interact. energy: -0.874 local terms energy: -150.224549 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -477.317364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.317364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.592597 (E_RNA) where: Base-Base interactions energy: -337.637 where: short stacking energy: -138.522 Base-Backbone interact. energy: 0.559 local terms energy: -140.514090 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -451.673503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.673503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.911649 (E_RNA) where: Base-Base interactions energy: -327.731 where: short stacking energy: -131.929 Base-Backbone interact. energy: -0.359 local terms energy: -123.820848 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -37.263 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: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -460.656216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.656216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.937379 (E_RNA) where: Base-Base interactions energy: -331.809 where: short stacking energy: -126.838 Base-Backbone interact. energy: -0.117 local terms energy: -129.011976 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -38.321 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: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -547.603304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.603304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.607260 (E_RNA) where: Base-Base interactions energy: -382.651 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.394 local terms energy: -164.562286 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -548.274215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.274215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.371989 (E_RNA) where: Base-Base interactions energy: -379.802 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.089 local terms energy: -168.481336 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -518.087005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.087005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.311271 (E_RNA) where: Base-Base interactions energy: -360.844 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.057 local terms energy: -157.410360 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -43.653 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -523.183582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.183582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.322464 (E_RNA) where: Base-Base interactions energy: -368.059 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.290 local terms energy: -154.974045 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -47.005 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: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -493.769127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.769127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.036092 (E_RNA) where: Base-Base interactions energy: -347.552 where: short stacking energy: -137.287 Base-Backbone interact. energy: -0.661 local terms energy: -145.822748 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -38.169 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: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -485.717824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.717824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.194100 (E_RNA) where: Base-Base interactions energy: -342.197 where: short stacking energy: -133.155 Base-Backbone interact. energy: -0.150 local terms energy: -143.847183 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -40.284 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: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -487.881582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.881582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.748704 (E_RNA) where: Base-Base interactions energy: -332.971 where: short stacking energy: -134.257 Base-Backbone interact. energy: -0.949 local terms energy: -154.829105 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -34.726 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: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -486.090714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.090714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.292032 (E_RNA) where: Base-Base interactions energy: -344.136 where: short stacking energy: -141.237 Base-Backbone interact. energy: -0.239 local terms energy: -141.917962 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -39.225 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -453.513275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.513275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.803929 (E_RNA) where: Base-Base interactions energy: -319.434 where: short stacking energy: -127.962 Base-Backbone interact. energy: -0.108 local terms energy: -134.262091 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -34.041 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: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -453.364618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.364618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.998386 (E_RNA) where: Base-Base interactions energy: -325.362 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.928 local terms energy: -127.708537 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -26.492 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: 78 Temperature: 0.900000 Total energy: -547.533781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.533781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.720122 (E_RNA) where: Base-Base interactions energy: -381.280 where: short stacking energy: -164.040 Base-Backbone interact. energy: 0.536 local terms energy: -166.975814 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -46.432 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -533.336792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.336792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.458279 (E_RNA) where: Base-Base interactions energy: -363.104 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.016 local terms energy: -170.338416 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -45.581 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: 78 Temperature: 1.000000 Total energy: -525.399797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.399797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.658533 (E_RNA) where: Base-Base interactions energy: -372.284 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.384 local terms energy: -152.990775 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -43.389 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: 78 Temperature: 1.050000 Total energy: -510.720817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.720817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.920055 (E_RNA) where: Base-Base interactions energy: -361.623 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.154 local terms energy: -149.143887 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -501.789247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.789247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.091104 (E_RNA) where: Base-Base interactions energy: -352.715 where: short stacking energy: -147.551 Base-Backbone interact. energy: -0.243 local terms energy: -149.133274 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -36.329 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: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -500.350412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.350412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.656845 (E_RNA) where: Base-Base interactions energy: -363.131 where: short stacking energy: -152.641 Base-Backbone interact. energy: -1.733 local terms energy: -135.792569 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -34.815 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: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -482.663434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.663434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.104028 (E_RNA) where: Base-Base interactions energy: -343.777 where: short stacking energy: -132.100 Base-Backbone interact. energy: -0.656 local terms energy: -138.670809 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -36.327 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: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -477.115210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.115210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.703865 (E_RNA) where: Base-Base interactions energy: -335.951 where: short stacking energy: -146.996 Base-Backbone interact. energy: -0.452 local terms energy: -141.300512 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -475.283410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.283410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.513757 (E_RNA) where: Base-Base interactions energy: -337.198 where: short stacking energy: -132.277 Base-Backbone interact. energy: -0.145 local terms energy: -138.171209 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -33.231 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: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -450.046168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.046168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.364957 (E_RNA) where: Base-Base interactions energy: -323.818 where: short stacking energy: -132.553 Base-Backbone interact. energy: 0.128 local terms energy: -126.675084 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -38.866 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: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -557.876764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.876764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.136480 (E_RNA) where: Base-Base interactions energy: -396.481 where: short stacking energy: -168.660 Base-Backbone interact. energy: 0.421 local terms energy: -162.076642 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.541 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: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -515.341998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.341998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.465532 (E_RNA) where: Base-Base interactions energy: -353.770 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.293 local terms energy: -161.402562 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -42.804 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: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -530.475782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.475782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.973660 (E_RNA) where: Base-Base interactions energy: -379.018 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.005 local terms energy: -151.950966 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -521.629189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.629189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.836250 (E_RNA) where: Base-Base interactions energy: -358.067 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.331 local terms energy: -163.438793 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -44.066 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -517.063303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.063303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.366113 (E_RNA) where: Base-Base interactions energy: -355.101 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.529 local terms energy: -161.735417 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -43.508 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: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -498.296988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.296988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.368058 (E_RNA) where: Base-Base interactions energy: -353.638 where: short stacking energy: -144.903 Base-Backbone interact. energy: 0.494 local terms energy: -145.224570 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -36.571 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: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -486.458416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.458416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.046228 (E_RNA) where: Base-Base interactions energy: -336.116 where: short stacking energy: -142.428 Base-Backbone interact. energy: -0.190 local terms energy: -150.740057 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -38.113 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: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -471.544074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.544074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.908213 (E_RNA) where: Base-Base interactions energy: -334.966 where: short stacking energy: -144.360 Base-Backbone interact. energy: -0.734 local terms energy: -136.208170 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -39.203 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: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -462.485266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.485266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.592704 (E_RNA) where: Base-Base interactions energy: -331.995 where: short stacking energy: -127.644 Base-Backbone interact. energy: -0.975 local terms energy: -129.622813 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -33.458 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: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -451.619823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.619823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.165221 (E_RNA) where: Base-Base interactions energy: -327.144 where: short stacking energy: -132.352 Base-Backbone interact. energy: 0.170 local terms energy: -125.190834 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -33.672 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: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -540.487612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.487612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.717791 (E_RNA) where: Base-Base interactions energy: -383.255 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.347 local terms energy: -157.115070 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -43.144 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: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -536.396002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.396002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.656979 (E_RNA) where: Base-Base interactions energy: -365.143 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.359 local terms energy: -171.155122 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -535.497524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.497524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.876503 (E_RNA) where: Base-Base interactions energy: -369.938 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.243 local terms energy: -165.696135 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -46.030 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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -524.265720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.265720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.427993 (E_RNA) where: Base-Base interactions energy: -371.543 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.355 local terms energy: -152.530215 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -46.695 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: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -515.900387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.900387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.056248 (E_RNA) where: Base-Base interactions energy: -365.731 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.101 local terms energy: -150.225011 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -45.731 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: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -502.194524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.194524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.342355 (E_RNA) where: Base-Base interactions energy: -364.219 where: short stacking energy: -147.231 Base-Backbone interact. energy: -0.459 local terms energy: -137.664631 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -43.511 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: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -483.932137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.932137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.306926 (E_RNA) where: Base-Base interactions energy: -345.505 where: short stacking energy: -137.973 Base-Backbone interact. energy: -0.179 local terms energy: -138.623360 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -34.527 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: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -479.023610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.023610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.436593 (E_RNA) where: Base-Base interactions energy: -335.612 where: short stacking energy: -136.134 Base-Backbone interact. energy: -0.303 local terms energy: -143.522062 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -36.358 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -487.075296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.075296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.252074 (E_RNA) where: Base-Base interactions energy: -349.123 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.213 local terms energy: -137.916352 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -42.132 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: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -450.559162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.559162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.941901 (E_RNA) where: Base-Base interactions energy: -313.360 where: short stacking energy: -127.990 Base-Backbone interact. energy: -0.699 local terms energy: -136.883259 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -36.991 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: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -543.799673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.799673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.932242 (E_RNA) where: Base-Base interactions energy: -379.437 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.103 local terms energy: -164.392679 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -45.233 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: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -535.542197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.542197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.613586 (E_RNA) where: Base-Base interactions energy: -375.504 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.329 local terms energy: -159.780487 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -41.521 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -529.746001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.746001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.872206 (E_RNA) where: Base-Base interactions energy: -368.518 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.066 local terms energy: -161.288098 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -46.956 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: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -515.448001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.448001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.763391 (E_RNA) where: Base-Base interactions energy: -359.069 where: short stacking energy: -147.133 Base-Backbone interact. energy: 1.646 local terms energy: -158.340643 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -500.767788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.767788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.998468 (E_RNA) where: Base-Base interactions energy: -348.452 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.048 local terms energy: -152.497778 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -38.744 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: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -491.499992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.499992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.815242 (E_RNA) where: Base-Base interactions energy: -348.984 where: short stacking energy: -146.644 Base-Backbone interact. energy: -0.043 local terms energy: -142.789001 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -36.929 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: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -480.377215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.377215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.728584 (E_RNA) where: Base-Base interactions energy: -343.738 where: short stacking energy: -145.016 Base-Backbone interact. energy: -0.340 local terms energy: -136.650580 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -472.556842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.556842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.985139 (E_RNA) where: Base-Base interactions energy: -337.961 where: short stacking energy: -142.699 Base-Backbone interact. energy: -0.454 local terms energy: -134.570136 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -460.823308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.823308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.107115 (E_RNA) where: Base-Base interactions energy: -334.075 where: short stacking energy: -146.194 Base-Backbone interact. energy: -1.031 local terms energy: -126.000710 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -38.142 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: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -458.272909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.272909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.899520 (E_RNA) where: Base-Base interactions energy: -318.689 where: short stacking energy: -136.703 Base-Backbone interact. energy: -0.623 local terms energy: -139.587335 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -559.166803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.166803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.194816 (E_RNA) where: Base-Base interactions energy: -384.897 where: short stacking energy: -174.368 Base-Backbone interact. energy: -0.063 local terms energy: -174.234634 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -539.664909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.664909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.871228 (E_RNA) where: Base-Base interactions energy: -372.877 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.797 local terms energy: -166.196638 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -46.058 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: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -535.222979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.222979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.230643 (E_RNA) where: Base-Base interactions energy: -363.762 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.015 local terms energy: -171.454571 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -44.352 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: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -528.110090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.110090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.388438 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.124 local terms energy: -158.103520 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -43.448 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: 82 Temperature: 1.100000 Total energy: -520.775771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.775771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.083747 (E_RNA) where: Base-Base interactions energy: -353.707 where: short stacking energy: -147.982 Base-Backbone interact. energy: -0.272 local terms energy: -167.105030 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -502.412135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.412135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.810048 (E_RNA) where: Base-Base interactions energy: -360.151 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.580 local terms energy: -142.078779 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -476.802940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.802940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.153999 (E_RNA) where: Base-Base interactions energy: -331.332 where: short stacking energy: -132.173 Base-Backbone interact. energy: -1.073 local terms energy: -144.749442 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -469.386986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.386986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.499379 (E_RNA) where: Base-Base interactions energy: -345.536 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.565 local terms energy: -123.399007 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -35.782 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: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -459.935509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.935509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.112844 (E_RNA) where: Base-Base interactions energy: -335.255 where: short stacking energy: -125.392 Base-Backbone interact. energy: -0.614 local terms energy: -124.243495 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -28.511 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: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -448.549525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.549525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.746926 (E_RNA) where: Base-Base interactions energy: -332.688 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.257 local terms energy: -115.801922 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -32.579 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: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -554.789706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.789706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.855701 (E_RNA) where: Base-Base interactions energy: -389.440 where: short stacking energy: -173.263 Base-Backbone interact. energy: -0.046 local terms energy: -165.369891 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -42.718 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -535.684151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.684151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.761609 (E_RNA) where: Base-Base interactions energy: -366.649 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.231 local terms energy: -168.881142 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 0.077 (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: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -524.171128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.171128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.517060 (E_RNA) where: Base-Base interactions energy: -366.196 where: short stacking energy: -159.216 Base-Backbone interact. energy: -1.586 local terms energy: -156.734502 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -527.068957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.068957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.125144 (E_RNA) where: Base-Base interactions energy: -371.659 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.112 local terms energy: -155.353939 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -45.550 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -506.027155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.027155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.348134 (E_RNA) where: Base-Base interactions energy: -356.720 where: short stacking energy: -145.306 Base-Backbone interact. energy: -0.180 local terms energy: -149.447936 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -45.453 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: 83 Temperature: 1.150000 Total energy: -504.860751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.860751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.025965 (E_RNA) where: Base-Base interactions energy: -359.549 where: short stacking energy: -142.363 Base-Backbone interact. energy: 0.091 local terms energy: -145.568016 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -43.552 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: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -483.469733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.469733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.649356 (E_RNA) where: Base-Base interactions energy: -347.464 where: short stacking energy: -145.035 Base-Backbone interact. energy: -0.257 local terms energy: -135.928591 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -32.078 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: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -462.847150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.847150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.947743 (E_RNA) where: Base-Base interactions energy: -335.634 where: short stacking energy: -131.609 Base-Backbone interact. energy: -0.117 local terms energy: -127.197255 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -452.522508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.522508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.710437 (E_RNA) where: Base-Base interactions energy: -320.404 where: short stacking energy: -124.981 Base-Backbone interact. energy: -0.131 local terms energy: -132.175237 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -34.580 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: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -447.079165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.079165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.611876 (E_RNA) where: Base-Base interactions energy: -314.431 where: short stacking energy: -123.106 Base-Backbone interact. energy: -0.480 local terms energy: -132.700541 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -31.553 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: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -553.672661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.672661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.739658 (E_RNA) where: Base-Base interactions energy: -385.317 where: short stacking energy: -170.338 Base-Backbone interact. energy: -1.605 local terms energy: -166.817353 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -44.463 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: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -546.815502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.815502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.128710 (E_RNA) where: Base-Base interactions energy: -382.224 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.275 local terms energy: -164.629977 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -46.386 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: 84 Temperature: 1.000000 Total energy: -532.172352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.172352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.211938 (E_RNA) where: Base-Base interactions energy: -375.035 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.123 local terms energy: -157.053776 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 0.040 (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: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -518.498751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.498751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.003163 (E_RNA) where: Base-Base interactions energy: -360.292 where: short stacking energy: -156.898 Base-Backbone interact. energy: -1.330 local terms energy: -157.381125 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -509.767928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.767928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.954642 (E_RNA) where: Base-Base interactions energy: -361.598 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.321 local terms energy: -148.036087 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -43.199 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -500.472459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.472459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.649688 (E_RNA) where: Base-Base interactions energy: -351.333 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.735 local terms energy: -148.582307 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -36.405 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: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -486.902363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.902363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.046953 (E_RNA) where: Base-Base interactions energy: -351.169 where: short stacking energy: -143.491 Base-Backbone interact. energy: -0.719 local terms energy: -135.158518 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -34.640 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: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -473.390722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.390722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.590051 (E_RNA) where: Base-Base interactions energy: -336.438 where: short stacking energy: -134.466 Base-Backbone interact. energy: -0.157 local terms energy: -136.994684 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -447.581320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.581320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.793483 (E_RNA) where: Base-Base interactions energy: -312.203 where: short stacking energy: -122.170 Base-Backbone interact. energy: 0.141 local terms energy: -135.731925 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -448.818179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.818179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.937573 (E_RNA) where: Base-Base interactions energy: -320.455 where: short stacking energy: -124.482 Base-Backbone interact. energy: -1.279 local terms energy: -127.203707 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.119 (S_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: 85 Temperature: 0.900000 Total energy: -550.096769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.096769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.189256 (E_RNA) where: Base-Base interactions energy: -395.582 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.123 local terms energy: -154.483690 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.112 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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -531.431796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.431796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.607287 (E_RNA) where: Base-Base interactions energy: -376.099 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.267 local terms energy: -155.241847 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -540.689052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.689052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.771549 (E_RNA) where: Base-Base interactions energy: -384.523 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.650 local terms energy: -155.598457 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -48.559 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: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -525.512161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.512161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.849663 (E_RNA) where: Base-Base interactions energy: -363.376 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.573 local terms energy: -161.900069 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -49.544 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: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -497.186596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.186596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.591675 (E_RNA) where: Base-Base interactions energy: -352.327 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.235 local terms energy: -145.030250 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -38.534 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -508.255009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.255009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.314884 (E_RNA) where: Base-Base interactions energy: -371.753 where: short stacking energy: -150.370 Base-Backbone interact. energy: 0.501 local terms energy: -137.063357 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -493.729313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.729313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.453935 (E_RNA) where: Base-Base interactions energy: -357.473 where: short stacking energy: -142.373 Base-Backbone interact. energy: -0.629 local terms energy: -136.352667 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -471.925995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.925995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.103442 (E_RNA) where: Base-Base interactions energy: -329.154 where: short stacking energy: -135.781 Base-Backbone interact. energy: -0.426 local terms energy: -142.524016 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -462.760403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.760403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.941327 (E_RNA) where: Base-Base interactions energy: -319.223 where: short stacking energy: -130.877 Base-Backbone interact. energy: -0.345 local terms energy: -143.373730 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -32.097 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: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -458.923687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.923687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.451892 (E_RNA) where: Base-Base interactions energy: -317.601 where: short stacking energy: -128.192 Base-Backbone interact. energy: -0.331 local terms energy: -141.520163 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -37.310 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -558.021503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.021503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.186604 (E_RNA) where: Base-Base interactions energy: -391.535 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.359 local terms energy: -166.292910 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -47.106 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: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -537.186799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.186799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.458186 (E_RNA) where: Base-Base interactions energy: -374.304 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.533 local terms energy: -162.621212 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -509.487247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.487247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.830713 (E_RNA) where: Base-Base interactions energy: -353.629 where: short stacking energy: -152.647 Base-Backbone interact. energy: 0.073 local terms energy: -156.274492 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -38.704 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -519.754438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.754438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.770142 (E_RNA) where: Base-Base interactions energy: -367.762 where: short stacking energy: -153.185 Base-Backbone interact. energy: -0.772 local terms energy: -151.236139 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -526.072531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.072531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.247393 (E_RNA) where: Base-Base interactions energy: -365.096 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.923 local terms energy: -160.228724 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -468.831745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.831745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.055038 (E_RNA) where: Base-Base interactions energy: -329.499 where: short stacking energy: -124.275 Base-Backbone interact. energy: -0.848 local terms energy: -138.707620 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -32.165 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: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -494.149530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.149530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.568291 (E_RNA) where: Base-Base interactions energy: -339.623 where: short stacking energy: -141.852 Base-Backbone interact. energy: 0.585 local terms energy: -155.530439 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -41.252 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: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -457.274773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.274773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.056401 (E_RNA) where: Base-Base interactions energy: -322.418 where: short stacking energy: -123.652 Base-Backbone interact. energy: -0.274 local terms energy: -135.364558 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -460.584358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.584358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.647657 (E_RNA) where: Base-Base interactions energy: -328.785 where: short stacking energy: -123.668 Base-Backbone interact. energy: -0.995 local terms energy: -130.868061 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -444.243344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.243344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.374237 (E_RNA) where: Base-Base interactions energy: -324.495 where: short stacking energy: -121.095 Base-Backbone interact. energy: 0.092 local terms energy: -119.970280 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -32.808 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: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -547.791139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.791139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.832566 (E_RNA) where: Base-Base interactions energy: -381.863 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.017 local terms energy: -165.952059 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -539.428522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.428522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.451375 (E_RNA) where: Base-Base interactions energy: -385.028 where: short stacking energy: -166.380 Base-Backbone interact. energy: 0.999 local terms energy: -155.422224 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.023 (S_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: 87 Temperature: 1.000000 Total energy: -521.519109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.519109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.820057 (E_RNA) where: Base-Base interactions energy: -366.874 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.064 local terms energy: -154.881883 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -43.181 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: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -526.702578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.702578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.860302 (E_RNA) where: Base-Base interactions energy: -373.773 where: short stacking energy: -159.864 Base-Backbone interact. energy: -0.194 local terms energy: -152.893914 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -45.974 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: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -515.899212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.899212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.325820 (E_RNA) where: Base-Base interactions energy: -353.896 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.176 local terms energy: -162.253771 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -44.080 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: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -499.975896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.975896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.367584 (E_RNA) where: Base-Base interactions energy: -350.012 where: short stacking energy: -147.500 Base-Backbone interact. energy: 0.069 local terms energy: -150.424887 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -44.842 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: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -468.031643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.031643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.522389 (E_RNA) where: Base-Base interactions energy: -334.987 where: short stacking energy: -129.337 Base-Backbone interact. energy: -1.233 local terms energy: -132.302795 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -472.566122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.566122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.903034 (E_RNA) where: Base-Base interactions energy: -342.260 where: short stacking energy: -129.810 Base-Backbone interact. energy: -0.796 local terms energy: -129.846954 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -468.136591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.136591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.484104 (E_RNA) where: Base-Base interactions energy: -338.425 where: short stacking energy: -137.015 Base-Backbone interact. energy: -0.065 local terms energy: -129.993905 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -34.511 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: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -448.733807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.733807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.145928 (E_RNA) where: Base-Base interactions energy: -317.372 where: short stacking energy: -127.755 Base-Backbone interact. energy: -0.151 local terms energy: -131.622233 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -31.342 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: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -551.224639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.224639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.322262 (E_RNA) where: Base-Base interactions energy: -387.068 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.421 local terms energy: -163.833405 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -539.330366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.330366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.479141 (E_RNA) where: Base-Base interactions energy: -379.621 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.008 local terms energy: -159.850563 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -49.519 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: 88 Temperature: 1.000000 Total energy: -530.937136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.937136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.019438 (E_RNA) where: Base-Base interactions energy: -377.713 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.505 local terms energy: -152.800903 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -44.427 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: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -522.308179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.308179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.415772 (E_RNA) where: Base-Base interactions energy: -368.298 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.497 local terms energy: -153.621194 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -43.680 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: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -514.532454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.532454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.026483 (E_RNA) where: Base-Base interactions energy: -357.627 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.936 local terms energy: -156.463361 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -42.490 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: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -490.554357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.554357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.070527 (E_RNA) where: Base-Base interactions energy: -339.658 where: short stacking energy: -143.852 Base-Backbone interact. energy: -0.546 local terms energy: -150.866654 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -486.893696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.893696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.376023 (E_RNA) where: Base-Base interactions energy: -344.054 where: short stacking energy: -133.844 Base-Backbone interact. energy: -0.502 local terms energy: -142.820858 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -470.208174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.208174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.382864 (E_RNA) where: Base-Base interactions energy: -324.662 where: short stacking energy: -130.959 Base-Backbone interact. energy: 1.627 local terms energy: -147.347652 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -482.106650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.106650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.625879 (E_RNA) where: Base-Base interactions energy: -341.218 where: short stacking energy: -144.765 Base-Backbone interact. energy: -0.738 local terms energy: -140.669916 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -453.353988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.353988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.025399 (E_RNA) where: Base-Base interactions energy: -316.731 where: short stacking energy: -124.923 Base-Backbone interact. energy: -0.259 local terms energy: -137.035498 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -543.914838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.914838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.247220 (E_RNA) where: Base-Base interactions energy: -378.830 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.007 local terms energy: -165.410502 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -540.562727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.562727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.872127 (E_RNA) where: Base-Base interactions energy: -375.938 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.082 local terms energy: -164.852949 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -46.334 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: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -528.170877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.170877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.328748 (E_RNA) where: Base-Base interactions energy: -376.806 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.647 local terms energy: -150.875691 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -44.215 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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -517.749383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.749383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.816036 (E_RNA) where: Base-Base interactions energy: -369.520 where: short stacking energy: -151.932 Base-Backbone interact. energy: -0.068 local terms energy: -148.228367 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -41.709 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: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -508.528444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.528444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.838393 (E_RNA) where: Base-Base interactions energy: -358.010 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.140 local terms energy: -150.688211 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -40.360 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: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -499.004718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.004718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.266728 (E_RNA) where: Base-Base interactions energy: -353.216 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.805 local terms energy: -145.245840 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -43.836 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: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -487.049466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.049466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.345790 (E_RNA) where: Base-Base interactions energy: -345.447 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.545 local terms energy: -141.354081 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -32.904 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: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -467.315577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.315577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.677357 (E_RNA) where: Base-Base interactions energy: -326.914 where: short stacking energy: -133.288 Base-Backbone interact. energy: -0.746 local terms energy: -140.017978 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -37.787 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: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -450.336770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.336770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.116407 (E_RNA) where: Base-Base interactions energy: -321.744 where: short stacking energy: -134.759 Base-Backbone interact. energy: -0.170 local terms energy: -129.202170 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -446.658805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.658805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.156338 (E_RNA) where: Base-Base interactions energy: -303.736 where: short stacking energy: -125.919 Base-Backbone interact. energy: -0.174 local terms energy: -143.245718 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -32.187 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: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -540.921499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.921499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.100470 (E_RNA) where: Base-Base interactions energy: -379.070 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.153 local terms energy: -161.877649 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -43.530 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: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -540.592114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.592114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.066006 (E_RNA) where: Base-Base interactions energy: -372.206 where: short stacking energy: -153.801 Base-Backbone interact. energy: -0.005 local terms energy: -168.854086 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -44.485 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: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -541.445227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.445227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.727138 (E_RNA) where: Base-Base interactions energy: -387.262 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.582 local terms energy: -153.883065 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -44.763 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: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -506.510440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.510440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.683497 (E_RNA) where: Base-Base interactions energy: -354.268 where: short stacking energy: -145.329 Base-Backbone interact. energy: -0.231 local terms energy: -152.184616 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -39.664 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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -486.761773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.761773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.920750 (E_RNA) where: Base-Base interactions energy: -343.011 where: short stacking energy: -144.344 Base-Backbone interact. energy: -0.306 local terms energy: -143.604280 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -34.454 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: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -487.995617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.995617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.236459 (E_RNA) where: Base-Base interactions energy: -351.026 where: short stacking energy: -146.971 Base-Backbone interact. energy: -0.032 local terms energy: -137.177856 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -489.707195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.707195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.092241 (E_RNA) where: Base-Base interactions energy: -352.369 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.207 local terms energy: -137.516060 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -39.614 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: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -473.053277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.053277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.089756 (E_RNA) where: Base-Base interactions energy: -325.808 where: short stacking energy: -133.634 Base-Backbone interact. energy: -1.072 local terms energy: -147.209266 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -459.070837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.070837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.677545 (E_RNA) where: Base-Base interactions energy: -318.626 where: short stacking energy: -131.711 Base-Backbone interact. energy: 0.133 local terms energy: -141.184169 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -454.298272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.298272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.597471 (E_RNA) where: Base-Base interactions energy: -326.119 where: short stacking energy: -125.945 Base-Backbone interact. energy: 2.403 local terms energy: -130.881503 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -36.467 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: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -547.300622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.300622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.373302 (E_RNA) where: Base-Base interactions energy: -383.056 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.789 local terms energy: -163.528912 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -45.289 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: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -540.288206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.288206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.449057 (E_RNA) where: Base-Base interactions energy: -378.553 where: short stacking energy: -164.857 Base-Backbone interact. energy: 0.747 local terms energy: -162.642907 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -532.717860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.717860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.838638 (E_RNA) where: Base-Base interactions energy: -378.702 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.043 local terms energy: -154.094035 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -45.829 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: 91 Temperature: 1.050000 Total energy: -500.490101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.490101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.732225 (E_RNA) where: Base-Base interactions energy: -351.640 where: short stacking energy: -142.955 Base-Backbone interact. energy: 1.059 local terms energy: -150.151691 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -38.527 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: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -521.212349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.212349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.344426 (E_RNA) where: Base-Base interactions energy: -366.555 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.364 local terms energy: -154.425095 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.132 (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: 91 Temperature: 1.150000 Total energy: -503.624344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.624344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.037382 (E_RNA) where: Base-Base interactions energy: -348.856 where: short stacking energy: -145.895 Base-Backbone interact. energy: -0.046 local terms energy: -155.135869 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -488.952660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.952660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.318119 (E_RNA) where: Base-Base interactions energy: -335.440 where: short stacking energy: -131.585 Base-Backbone interact. energy: -0.541 local terms energy: -153.336959 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -473.786620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.786620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.078416 (E_RNA) where: Base-Base interactions energy: -336.973 where: short stacking energy: -135.166 Base-Backbone interact. energy: -0.976 local terms energy: -136.128668 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -37.723 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: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -457.705858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.705858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.209159 (E_RNA) where: Base-Base interactions energy: -322.902 where: short stacking energy: -127.459 Base-Backbone interact. energy: -0.275 local terms energy: -135.031609 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -33.325 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: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -456.670704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.670704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.330067 (E_RNA) where: Base-Base interactions energy: -335.315 where: short stacking energy: -130.786 Base-Backbone interact. energy: -0.051 local terms energy: -121.964307 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -544.920155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.920155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.309532 (E_RNA) where: Base-Base interactions energy: -377.139 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.001 local terms energy: -168.170011 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -49.488 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -527.238119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.238119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.382327 (E_RNA) where: Base-Base interactions energy: -367.070 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.645 local terms energy: -159.667503 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -42.900 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: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -528.221688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.221688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.573582 (E_RNA) where: Base-Base interactions energy: -366.315 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.417 local terms energy: -161.842376 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -506.934732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.934732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.113033 (E_RNA) where: Base-Base interactions energy: -357.558 where: short stacking energy: -153.159 Base-Backbone interact. energy: -1.273 local terms energy: -148.282369 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -40.078 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: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -518.442324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.442324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.767982 (E_RNA) where: Base-Base interactions energy: -367.799 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.056 local terms energy: -150.913154 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -482.576198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.576198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.729364 (E_RNA) where: Base-Base interactions energy: -339.444 where: short stacking energy: -134.506 Base-Backbone interact. energy: -0.347 local terms energy: -142.937942 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -39.574 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: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -489.632587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.632587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.105871 (E_RNA) where: Base-Base interactions energy: -347.520 where: short stacking energy: -139.070 Base-Backbone interact. energy: 0.061 local terms energy: -142.647029 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -39.560 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: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -475.829013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.829013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.034925 (E_RNA) where: Base-Base interactions energy: -336.769 where: short stacking energy: -131.047 Base-Backbone interact. energy: -0.279 local terms energy: -138.986372 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -38.314 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: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -493.385274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.385274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.693080 (E_RNA) where: Base-Base interactions energy: -338.439 where: short stacking energy: -144.291 Base-Backbone interact. energy: -0.880 local terms energy: -154.373671 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -42.965 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: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -437.230812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.230812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.044066 (E_RNA) where: Base-Base interactions energy: -313.707 where: short stacking energy: -127.269 Base-Backbone interact. energy: -0.277 local terms energy: -124.059658 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -548.548873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.548873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.780241 (E_RNA) where: Base-Base interactions energy: -379.071 where: short stacking energy: -157.930 Base-Backbone interact. energy: 1.735 local terms energy: -171.444560 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -44.758 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: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -535.525937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.525937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.604731 (E_RNA) where: Base-Base interactions energy: -373.260 where: short stacking energy: -152.642 Base-Backbone interact. energy: 0.098 local terms energy: -162.442391 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -529.882127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.882127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.122404 (E_RNA) where: Base-Base interactions energy: -373.787 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.114 local terms energy: -156.221313 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -514.943210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.943210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.211656 (E_RNA) where: Base-Base interactions energy: -367.923 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.060 local terms energy: -147.228859 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -41.875 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: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -489.226336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.226336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.840336 (E_RNA) where: Base-Base interactions energy: -349.703 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.074 local terms energy: -140.063638 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -492.937592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.937592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.369520 (E_RNA) where: Base-Base interactions energy: -352.313 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.087 local terms energy: -140.969537 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -38.752 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: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -482.941943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.941943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.187735 (E_RNA) where: Base-Base interactions energy: -341.477 where: short stacking energy: -138.786 Base-Backbone interact. energy: 0.430 local terms energy: -142.141419 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -473.815736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.815736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.314235 (E_RNA) where: Base-Base interactions energy: -340.979 where: short stacking energy: -138.432 Base-Backbone interact. energy: -0.073 local terms energy: -133.262611 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -38.782 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: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -459.396355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.396355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.688267 (E_RNA) where: Base-Base interactions energy: -334.860 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.073 local terms energy: -124.756022 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -445.454805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.454805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.620814 (E_RNA) where: Base-Base interactions energy: -330.606 where: short stacking energy: -133.511 Base-Backbone interact. energy: -0.209 local terms energy: -114.804874 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -28.893 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: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -549.030833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.030833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.245214 (E_RNA) where: Base-Base interactions energy: -387.807 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.471 local terms energy: -160.967024 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -46.720 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: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -533.682764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.682764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.798308 (E_RNA) where: Base-Base interactions energy: -362.685 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.148 local terms energy: -170.965326 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -42.265 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: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -520.099607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.099607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.863429 (E_RNA) where: Base-Base interactions energy: -363.212 where: short stacking energy: -159.802 Base-Backbone interact. energy: 0.313 local terms energy: -157.964845 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -525.424123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.424123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.477352 (E_RNA) where: Base-Base interactions energy: -379.359 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.043 local terms energy: -146.075967 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -502.705543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.705543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.883211 (E_RNA) where: Base-Base interactions energy: -366.683 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.207 local terms energy: -135.992836 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -36.759 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: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -507.330569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.330569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.565820 (E_RNA) where: Base-Base interactions energy: -355.825 where: short stacking energy: -150.932 Base-Backbone interact. energy: -0.334 local terms energy: -151.406633 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -44.169 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: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -487.422619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.422619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.554736 (E_RNA) where: Base-Base interactions energy: -348.001 where: short stacking energy: -147.701 Base-Backbone interact. energy: 0.090 local terms energy: -139.643731 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -462.821705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.821705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.422046 (E_RNA) where: Base-Base interactions energy: -327.378 where: short stacking energy: -129.910 Base-Backbone interact. energy: -0.207 local terms energy: -135.837512 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -475.328572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.328572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.495239 (E_RNA) where: Base-Base interactions energy: -345.366 where: short stacking energy: -145.390 Base-Backbone interact. energy: -1.081 local terms energy: -129.048713 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -35.770 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: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -448.092542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.092542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.374586 (E_RNA) where: Base-Base interactions energy: -314.530 where: short stacking energy: -120.754 Base-Backbone interact. energy: -0.156 local terms energy: -133.689178 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -29.121 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: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -550.653881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.653881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.759934 (E_RNA) where: Base-Base interactions energy: -381.028 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.891 local terms energy: -168.840705 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -47.999 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: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -545.105074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.105074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.204165 (E_RNA) where: Base-Base interactions energy: -380.607 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.420 local terms energy: -164.177188 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -42.129 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: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -523.661750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.661750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.830753 (E_RNA) where: Base-Base interactions energy: -377.996 where: short stacking energy: -163.269 Base-Backbone interact. energy: 0.120 local terms energy: -145.954866 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -37.124 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: 95 Temperature: 1.050000 Total energy: -518.228334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.228334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.483037 (E_RNA) where: Base-Base interactions energy: -360.661 where: short stacking energy: -151.117 Base-Backbone interact. energy: 0.900 local terms energy: -158.722287 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -41.681 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: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -497.875524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.875524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.281972 (E_RNA) where: Base-Base interactions energy: -349.879 where: short stacking energy: -145.562 Base-Backbone interact. energy: -0.366 local terms energy: -148.037096 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -39.336 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: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -497.574080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.574080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.875745 (E_RNA) where: Base-Base interactions energy: -342.430 where: short stacking energy: -145.247 Base-Backbone interact. energy: -0.141 local terms energy: -155.305168 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -37.645 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: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -504.923104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.923104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.111299 (E_RNA) where: Base-Base interactions energy: -361.750 where: short stacking energy: -152.784 Base-Backbone interact. energy: -0.573 local terms energy: -142.788609 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -42.745 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: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -473.489950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.489950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.574188 (E_RNA) where: Base-Base interactions energy: -326.817 where: short stacking energy: -122.381 Base-Backbone interact. energy: -0.693 local terms energy: -146.063839 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -39.928 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: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -453.725572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.725572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.500907 (E_RNA) where: Base-Base interactions energy: -328.264 where: short stacking energy: -131.420 Base-Backbone interact. energy: -0.820 local terms energy: -125.416888 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -458.187813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.187813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.631525 (E_RNA) where: Base-Base interactions energy: -316.444 where: short stacking energy: -123.542 Base-Backbone interact. energy: -0.449 local terms energy: -141.739282 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -34.894 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: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -554.121164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.121164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.190087 (E_RNA) where: Base-Base interactions energy: -385.342 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.984 local terms energy: -167.863966 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -529.469752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.469752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.604896 (E_RNA) where: Base-Base interactions energy: -373.804 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.636 local terms energy: -155.164272 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -40.930 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: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -530.182964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.182964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.493797 (E_RNA) where: Base-Base interactions energy: -368.187 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.199 local terms energy: -162.107928 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -48.911 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -522.877890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.877890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.021826 (E_RNA) where: Base-Base interactions energy: -367.483 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.018 local terms energy: -155.520617 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -41.637 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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -518.048730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.048730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.266073 (E_RNA) where: Base-Base interactions energy: -351.606 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.406 local terms energy: -166.253282 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -43.781 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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -492.224934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.224934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.274900 (E_RNA) where: Base-Base interactions energy: -339.111 where: short stacking energy: -133.082 Base-Backbone interact. energy: -0.209 local terms energy: -152.955604 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -38.564 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: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -495.951226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.951226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.198842 (E_RNA) where: Base-Base interactions energy: -358.121 where: short stacking energy: -140.489 Base-Backbone interact. energy: -0.439 local terms energy: -137.638994 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -35.445 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -468.953571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.953571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.446802 (E_RNA) where: Base-Base interactions energy: -326.937 where: short stacking energy: -132.346 Base-Backbone interact. energy: 0.095 local terms energy: -142.604427 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -35.699 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: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -442.352024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.352024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.756686 (E_RNA) where: Base-Base interactions energy: -318.352 where: short stacking energy: -131.058 Base-Backbone interact. energy: 1.360 local terms energy: -125.765444 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -28.275 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: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -459.990627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.990627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.747524 (E_RNA) where: Base-Base interactions energy: -328.246 where: short stacking energy: -136.865 Base-Backbone interact. energy: -0.721 local terms energy: -131.781335 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -539.243203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.243203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.458235 (E_RNA) where: Base-Base interactions energy: -380.203 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.268 local terms energy: -158.987249 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -44.620 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: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -539.665064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.665064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.770706 (E_RNA) where: Base-Base interactions energy: -374.941 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.192 local terms energy: -164.637846 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -47.882 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: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -519.296695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.296695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.691024 (E_RNA) where: Base-Base interactions energy: -359.700 where: short stacking energy: -144.016 Base-Backbone interact. energy: -0.277 local terms energy: -159.714273 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -503.605824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.605824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.914427 (E_RNA) where: Base-Base interactions energy: -358.402 where: short stacking energy: -152.421 Base-Backbone interact. energy: -1.319 local terms energy: -144.192977 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -40.730 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: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -493.617138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.617138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.920424 (E_RNA) where: Base-Base interactions energy: -355.535 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.108 local terms energy: -138.277885 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -37.786 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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -490.349481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.349481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.478752 (E_RNA) where: Base-Base interactions energy: -345.150 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.008 local terms energy: -145.321401 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -41.847 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: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -477.249238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.249238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.645934 (E_RNA) where: Base-Base interactions energy: -340.188 where: short stacking energy: -136.883 Base-Backbone interact. energy: -0.237 local terms energy: -137.220508 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -482.992874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.992874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.316521 (E_RNA) where: Base-Base interactions energy: -347.049 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.276 local terms energy: -135.991638 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -42.011 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: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -476.340560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.340560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.000303 (E_RNA) where: Base-Base interactions energy: -335.097 where: short stacking energy: -137.175 Base-Backbone interact. energy: 3.126 local terms energy: -145.029311 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -457.059057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.059057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.828995 (E_RNA) where: Base-Base interactions energy: -318.181 where: short stacking energy: -132.066 Base-Backbone interact. energy: -0.596 local terms energy: -139.052839 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -544.630802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.630802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.712245 (E_RNA) where: Base-Base interactions energy: -381.629 where: short stacking energy: -162.288 Base-Backbone interact. energy: 0.134 local terms energy: -163.217253 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -536.467912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.467912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.468728 (E_RNA) where: Base-Base interactions energy: -387.287 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.662 local terms energy: -148.520566 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -532.380825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.380825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.589159 (E_RNA) where: Base-Base interactions energy: -379.117 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.077 local terms energy: -153.394933 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -46.547 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: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -517.487963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.487963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.135767 (E_RNA) where: Base-Base interactions energy: -358.103 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.004 local terms energy: -160.028820 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -45.359 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: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -501.549445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.549445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.582614 (E_RNA) where: Base-Base interactions energy: -349.898 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.146 local terms energy: -151.538997 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -494.336309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.336309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.503692 (E_RNA) where: Base-Base interactions energy: -360.606 where: short stacking energy: -151.463 Base-Backbone interact. energy: -0.364 local terms energy: -133.533109 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -41.574 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: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -492.061415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.061415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.730688 (E_RNA) where: Base-Base interactions energy: -346.340 where: short stacking energy: -143.794 Base-Backbone interact. energy: 0.046 local terms energy: -146.436668 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -465.940275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.940275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.286979 (E_RNA) where: Base-Base interactions energy: -327.156 where: short stacking energy: -129.200 Base-Backbone interact. energy: -0.580 local terms energy: -138.551070 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -41.376 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: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -458.928031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.928031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.417568 (E_RNA) where: Base-Base interactions energy: -331.878 where: short stacking energy: -131.226 Base-Backbone interact. energy: -0.817 local terms energy: -126.721868 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -454.483647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.483647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.056205 (E_RNA) where: Base-Base interactions energy: -323.303 where: short stacking energy: -125.839 Base-Backbone interact. energy: -1.780 local terms energy: -129.973315 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -28.672 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: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -553.772570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.772570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.817545 (E_RNA) where: Base-Base interactions energy: -380.363 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.104 local terms energy: -173.350472 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -538.595864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.595864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.646598 (E_RNA) where: Base-Base interactions energy: -377.414 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.005 local terms energy: -161.227801 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -527.603822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.603822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.749089 (E_RNA) where: Base-Base interactions energy: -364.894 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.406 local terms energy: -162.449525 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -39.661 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: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -529.347371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.347371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.566267 (E_RNA) where: Base-Base interactions energy: -364.085 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.073 local terms energy: -165.408181 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -43.216 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: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -491.591554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.591554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.828146 (E_RNA) where: Base-Base interactions energy: -342.956 where: short stacking energy: -134.635 Base-Backbone interact. energy: -0.504 local terms energy: -148.368119 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -35.236 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: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -502.396697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.396697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.607321 (E_RNA) where: Base-Base interactions energy: -352.162 where: short stacking energy: -142.529 Base-Backbone interact. energy: 1.626 local terms energy: -152.071397 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -491.165486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.165486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.396191 (E_RNA) where: Base-Base interactions energy: -346.154 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.470 local terms energy: -144.772374 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -38.200 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: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -463.685940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.685940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.845773 (E_RNA) where: Base-Base interactions energy: -322.704 where: short stacking energy: -123.621 Base-Backbone interact. energy: -0.348 local terms energy: -140.793618 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -36.822 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: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -460.952557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.952557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.678585 (E_RNA) where: Base-Base interactions energy: -320.557 where: short stacking energy: -131.508 Base-Backbone interact. energy: -0.106 local terms energy: -141.015171 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -35.922 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: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -450.740185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.740185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.008687 (E_RNA) where: Base-Base interactions energy: -307.122 where: short stacking energy: -119.297 Base-Backbone interact. energy: -0.345 local terms energy: -143.541241 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -35.408 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: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -547.787442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.787442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.997213 (E_RNA) where: Base-Base interactions energy: -384.098 where: short stacking energy: -161.411 Base-Backbone interact. energy: 3.099 local terms energy: -166.998567 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -50.128 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -541.550998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.550998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.668149 (E_RNA) where: Base-Base interactions energy: -375.618 where: short stacking energy: -164.116 Base-Backbone interact. energy: 0.663 local terms energy: -166.713531 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.415 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: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -539.829005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.829005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.953502 (E_RNA) where: Base-Base interactions energy: -371.186 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.021 local terms energy: -168.746219 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.175 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -520.452820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.452820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.754172 (E_RNA) where: Base-Base interactions energy: -358.238 where: short stacking energy: -137.736 Base-Backbone interact. energy: -0.295 local terms energy: -162.221274 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -41.124 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: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -481.643361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.643361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.907970 (E_RNA) where: Base-Base interactions energy: -345.492 where: short stacking energy: -137.290 Base-Backbone interact. energy: 0.118 local terms energy: -136.533926 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -38.066 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: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -505.634284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.634284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.855353 (E_RNA) where: Base-Base interactions energy: -361.362 where: short stacking energy: -150.845 Base-Backbone interact. energy: -1.138 local terms energy: -143.355756 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -42.786 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: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -486.814494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.814494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.286154 (E_RNA) where: Base-Base interactions energy: -339.562 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.126 local terms energy: -147.598701 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -40.009 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: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -463.098092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.098092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.289388 (E_RNA) where: Base-Base interactions energy: -325.276 where: short stacking energy: -125.404 Base-Backbone interact. energy: -0.956 local terms energy: -137.058117 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -33.959 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: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -467.002230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.002230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.353446 (E_RNA) where: Base-Base interactions energy: -335.496 where: short stacking energy: -127.576 Base-Backbone interact. energy: -0.558 local terms energy: -131.298808 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -455.959085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.959085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.271282 (E_RNA) where: Base-Base interactions energy: -331.692 where: short stacking energy: -127.740 Base-Backbone interact. energy: 5.752 local terms energy: -130.331367 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -33.920 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: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -546.729826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.729826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.755257 (E_RNA) where: Base-Base interactions energy: -379.336 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.007 local terms energy: -167.412133 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -545.907970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.907970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.314847 (E_RNA) where: Base-Base interactions energy: -384.407 where: short stacking energy: -175.473 Base-Backbone interact. energy: -0.466 local terms energy: -161.441696 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -529.543381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.543381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.722083 (E_RNA) where: Base-Base interactions energy: -364.451 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.619 local terms energy: -164.651912 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -44.097 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: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -507.274788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.274788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.460479 (E_RNA) where: Base-Base interactions energy: -357.940 where: short stacking energy: -145.387 Base-Backbone interact. energy: -1.093 local terms energy: -148.426727 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -43.472 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: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -523.111591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.111591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.594154 (E_RNA) where: Base-Base interactions energy: -369.137 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.163 local terms energy: -154.293722 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -46.731 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: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -494.538908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.538908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.836205 (E_RNA) where: Base-Base interactions energy: -353.327 where: short stacking energy: -136.610 Base-Backbone interact. energy: -0.562 local terms energy: -140.947866 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -38.641 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: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -499.992512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.992512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.246599 (E_RNA) where: Base-Base interactions energy: -354.348 where: short stacking energy: -147.733 Base-Backbone interact. energy: 1.054 local terms energy: -146.952938 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -477.465894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.465894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.638098 (E_RNA) where: Base-Base interactions energy: -342.515 where: short stacking energy: -131.467 Base-Backbone interact. energy: 0.052 local terms energy: -135.174706 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -37.274 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -451.072307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.072307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.373368 (E_RNA) where: Base-Base interactions energy: -331.275 where: short stacking energy: -143.585 Base-Backbone interact. energy: 0.469 local terms energy: -120.567898 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -39.356 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: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -441.767836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.767836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.628093 (E_RNA) where: Base-Base interactions energy: -319.619 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.911 local terms energy: -122.098279 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -29.168 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: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -547.213920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.213920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.236255 (E_RNA) where: Base-Base interactions energy: -387.567 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.303 local terms energy: -159.366276 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -45.848 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: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -541.157916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.157916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.325972 (E_RNA) where: Base-Base interactions energy: -378.866 where: short stacking energy: -165.794 Base-Backbone interact. energy: 0.743 local terms energy: -163.203707 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -46.912 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: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -540.860470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.860470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.164771 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.140 local terms energy: -161.453945 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -47.315 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: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -518.784838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.784838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.012795 (E_RNA) where: Base-Base interactions energy: -362.423 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.073 local terms energy: -156.517149 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -43.784 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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -495.271578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.271578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.406544 (E_RNA) where: Base-Base interactions energy: -346.611 where: short stacking energy: -140.796 Base-Backbone interact. energy: -0.047 local terms energy: -148.748443 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -40.180 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: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -488.475879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.475879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.219944 (E_RNA) where: Base-Base interactions energy: -348.083 where: short stacking energy: -143.436 Base-Backbone interact. energy: -0.431 local terms energy: -140.706174 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -46.168 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: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -497.326790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.326790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.472326 (E_RNA) where: Base-Base interactions energy: -345.697 where: short stacking energy: -143.945 Base-Backbone interact. energy: -0.159 local terms energy: -151.616876 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -47.009 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: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -469.398082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.398082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.792450 (E_RNA) where: Base-Base interactions energy: -351.448 where: short stacking energy: -147.007 Base-Backbone interact. energy: 0.297 local terms energy: -118.641618 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -474.175584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.175584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.401642 (E_RNA) where: Base-Base interactions energy: -336.717 where: short stacking energy: -131.029 Base-Backbone interact. energy: -0.454 local terms energy: -137.229884 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -43.337 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: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -459.370509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.370509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.910203 (E_RNA) where: Base-Base interactions energy: -332.522 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.570 local terms energy: -126.818374 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -40.306 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: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -549.642766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.642766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.904160 (E_RNA) where: Base-Base interactions energy: -376.854 where: short stacking energy: -169.789 Base-Backbone interact. energy: 0.032 local terms energy: -173.082407 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -536.899210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.899210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.598961 (E_RNA) where: Base-Base interactions energy: -369.160 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.150 local terms energy: -168.288923 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -47.790 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: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -523.588279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.588279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.089015 (E_RNA) where: Base-Base interactions energy: -351.055 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.046 local terms energy: -172.987795 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -45.061 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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -503.777120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.777120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.216667 (E_RNA) where: Base-Base interactions energy: -349.676 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.231 local terms energy: -154.309828 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -40.256 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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -540.284660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.284660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.687206 (E_RNA) where: Base-Base interactions energy: -378.849 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.560 local terms energy: -161.277849 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -42.490 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: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -490.371124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.371124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.719488 (E_RNA) where: Base-Base interactions energy: -359.751 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.047 local terms energy: -130.921910 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -41.464 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: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -480.494032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.494032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.044792 (E_RNA) where: Base-Base interactions energy: -339.012 where: short stacking energy: -137.488 Base-Backbone interact. energy: -0.753 local terms energy: -141.280359 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -475.085874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.085874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.362029 (E_RNA) where: Base-Base interactions energy: -335.744 where: short stacking energy: -134.838 Base-Backbone interact. energy: -0.568 local terms energy: -139.049530 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -36.422 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -451.707409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.707409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.207120 (E_RNA) where: Base-Base interactions energy: -312.755 where: short stacking energy: -129.267 Base-Backbone interact. energy: 0.002 local terms energy: -139.453752 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -32.997 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: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -440.661284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.661284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.219718 (E_RNA) where: Base-Base interactions energy: -322.737 where: short stacking energy: -126.385 Base-Backbone interact. energy: -1.105 local terms energy: -117.377914 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -29.199 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: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -551.964633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.964633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.042378 (E_RNA) where: Base-Base interactions energy: -389.660 where: short stacking energy: -162.854 Base-Backbone interact. energy: 0.716 local terms energy: -163.098076 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -537.301018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.301018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.713266 (E_RNA) where: Base-Base interactions energy: -373.402 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.639 local terms energy: -163.672924 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -524.267759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.267759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.404668 (E_RNA) where: Base-Base interactions energy: -360.760 where: short stacking energy: -146.284 Base-Backbone interact. energy: -0.245 local terms energy: -163.399648 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -45.485 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: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -515.359337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.359337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.729061 (E_RNA) where: Base-Base interactions energy: -356.201 where: short stacking energy: -151.717 Base-Backbone interact. energy: -0.591 local terms energy: -158.937135 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -515.264384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.264384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.467724 (E_RNA) where: Base-Base interactions energy: -358.369 where: short stacking energy: -155.297 Base-Backbone interact. energy: -1.336 local terms energy: -155.762889 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -488.594504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.594504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.747434 (E_RNA) where: Base-Base interactions energy: -334.851 where: short stacking energy: -134.987 Base-Backbone interact. energy: -0.084 local terms energy: -153.813088 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -45.566 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: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -473.219450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.219450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.548185 (E_RNA) where: Base-Base interactions energy: -334.656 where: short stacking energy: -123.860 Base-Backbone interact. energy: -0.235 local terms energy: -138.657506 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -34.867 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: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -465.941507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.941507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.984911 (E_RNA) where: Base-Base interactions energy: -332.750 where: short stacking energy: -133.221 Base-Backbone interact. energy: -1.805 local terms energy: -131.429516 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -460.167790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.167790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.326346 (E_RNA) where: Base-Base interactions energy: -326.155 where: short stacking energy: -124.853 Base-Backbone interact. energy: -0.386 local terms energy: -133.785427 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -36.772 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: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -440.719734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.719734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.901222 (E_RNA) where: Base-Base interactions energy: -311.891 where: short stacking energy: -120.058 Base-Backbone interact. energy: -0.244 local terms energy: -128.766608 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -30.088 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: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -547.946257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.946257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322468 (E_RNA) where: Base-Base interactions energy: -384.628 where: short stacking energy: -164.924 Base-Backbone interact. energy: -1.059 local terms energy: -162.635478 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -47.687 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: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -528.959261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.959261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.045718 (E_RNA) where: Base-Base interactions energy: -372.236 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.322 local terms energy: -156.487778 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -43.029 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: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -509.364871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.364871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.812604 (E_RNA) where: Base-Base interactions energy: -356.198 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.092 local terms energy: -153.522660 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -513.166974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.166974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.185186 (E_RNA) where: Base-Base interactions energy: -357.426 where: short stacking energy: -141.883 Base-Backbone interact. energy: -0.588 local terms energy: -155.170945 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -511.919130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.919130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.251018 (E_RNA) where: Base-Base interactions energy: -359.572 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.658 local terms energy: -152.021376 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -43.511 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -502.590458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.590458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.984089 (E_RNA) where: Base-Base interactions energy: -350.865 where: short stacking energy: -148.578 Base-Backbone interact. energy: -0.552 local terms energy: -151.567848 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -37.387 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: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -468.456637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.456637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.637010 (E_RNA) where: Base-Base interactions energy: -332.992 where: short stacking energy: -129.028 Base-Backbone interact. energy: -0.123 local terms energy: -135.522235 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -33.952 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: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -486.823292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.823292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.521044 (E_RNA) where: Base-Base interactions energy: -349.159 where: short stacking energy: -141.069 Base-Backbone interact. energy: -0.009 local terms energy: -138.353224 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -39.681 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: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -464.349896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.349896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.437543 (E_RNA) where: Base-Base interactions energy: -330.452 where: short stacking energy: -128.241 Base-Backbone interact. energy: -0.972 local terms energy: -133.013386 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -32.163 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: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -442.088990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.088990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.432582 (E_RNA) where: Base-Base interactions energy: -318.910 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.391 local terms energy: -123.131824 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -30.621 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: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -555.498474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.498474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.542452 (E_RNA) where: Base-Base interactions energy: -386.691 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.054 local terms energy: -168.797523 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -46.388 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: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -533.759558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.759558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.924911 (E_RNA) where: Base-Base interactions energy: -371.853 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.252 local terms energy: -161.820294 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -43.289 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: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -499.520077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.520077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.003124 (E_RNA) where: Base-Base interactions energy: -349.272 where: short stacking energy: -138.362 Base-Backbone interact. energy: -0.609 local terms energy: -150.122820 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -33.897 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: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -518.445279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.445279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.573846 (E_RNA) where: Base-Base interactions energy: -364.178 where: short stacking energy: -147.461 Base-Backbone interact. energy: -0.227 local terms energy: -154.169001 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -41.038 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: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -511.852386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.852386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.908283 (E_RNA) where: Base-Base interactions energy: -362.084 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.035 local terms energy: -149.790017 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -42.786 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: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -486.894115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.894115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.471257 (E_RNA) where: Base-Base interactions energy: -337.952 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.178 local terms energy: -149.341331 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -501.457267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.457267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.656334 (E_RNA) where: Base-Base interactions energy: -357.396 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.268 local terms energy: -143.992392 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -457.987328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.987328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.328909 (E_RNA) where: Base-Base interactions energy: -343.704 where: short stacking energy: -129.726 Base-Backbone interact. energy: -0.322 local terms energy: -114.303007 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -31.214 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: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -450.393841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.393841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.563631 (E_RNA) where: Base-Base interactions energy: -325.956 where: short stacking energy: -137.119 Base-Backbone interact. energy: -0.458 local terms energy: -124.149457 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -458.553362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.553362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.691898 (E_RNA) where: Base-Base interactions energy: -329.011 where: short stacking energy: -137.076 Base-Backbone interact. energy: -0.453 local terms energy: -129.227896 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -32.778 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: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -541.156838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.156838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.213149 (E_RNA) where: Base-Base interactions energy: -368.878 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.258 local terms energy: -172.077218 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -43.391 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: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -529.558407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.558407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.696622 (E_RNA) where: Base-Base interactions energy: -376.387 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.124 local terms energy: -153.185627 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -45.218 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: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -522.609885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.609885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.651002 (E_RNA) where: Base-Base interactions energy: -366.570 where: short stacking energy: -158.133 Base-Backbone interact. energy: 0.182 local terms energy: -156.262855 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -524.555509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.555509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.697861 (E_RNA) where: Base-Base interactions energy: -371.414 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.194 local terms energy: -153.089737 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -39.889 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: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -505.239081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.239081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.262723 (E_RNA) where: Base-Base interactions energy: -352.976 where: short stacking energy: -143.359 Base-Backbone interact. energy: -0.510 local terms energy: -151.776212 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.024 (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: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -491.090848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.090848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.540601 (E_RNA) where: Base-Base interactions energy: -341.551 where: short stacking energy: -143.975 Base-Backbone interact. energy: 0.100 local terms energy: -150.088964 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -40.415 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: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -487.605291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.605291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.052597 (E_RNA) where: Base-Base interactions energy: -347.369 where: short stacking energy: -135.294 Base-Backbone interact. energy: -0.237 local terms energy: -140.446656 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -486.875984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.875984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.092825 (E_RNA) where: Base-Base interactions energy: -347.003 where: short stacking energy: -142.408 Base-Backbone interact. energy: 1.189 local terms energy: -141.278694 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -38.364 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: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -438.284544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.284544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.514133 (E_RNA) where: Base-Base interactions energy: -313.856 where: short stacking energy: -110.959 Base-Backbone interact. energy: -0.336 local terms energy: -124.321592 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -30.455 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: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -456.630987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.630987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.512492 (E_RNA) where: Base-Base interactions energy: -319.687 where: short stacking energy: -128.214 Base-Backbone interact. energy: -0.855 local terms energy: -136.970882 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -29.379 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: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -553.777353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.777353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.848843 (E_RNA) where: Base-Base interactions energy: -378.175 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.032 local terms energy: -175.642107 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -49.279 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: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -536.353783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.353783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.391175 (E_RNA) where: Base-Base interactions energy: -366.532 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.823 local terms energy: -169.036548 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -541.400540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.400540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.618018 (E_RNA) where: Base-Base interactions energy: -378.868 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.131 local terms energy: -162.619693 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -47.588 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: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -521.806214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.806214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.024694 (E_RNA) where: Base-Base interactions energy: -363.996 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.293 local terms energy: -157.736071 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -46.523 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: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -510.960832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.960832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.431212 (E_RNA) where: Base-Base interactions energy: -361.190 where: short stacking energy: -151.767 Base-Backbone interact. energy: 2.667 local terms energy: -152.907769 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -43.230 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: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -492.589573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.589573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.622532 (E_RNA) where: Base-Base interactions energy: -345.534 where: short stacking energy: -126.803 Base-Backbone interact. energy: 2.118 local terms energy: -149.205984 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -472.190544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.190544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.308995 (E_RNA) where: Base-Base interactions energy: -349.994 where: short stacking energy: -146.015 Base-Backbone interact. energy: -0.037 local terms energy: -122.277494 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -465.878340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.878340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.922902 (E_RNA) where: Base-Base interactions energy: -344.750 where: short stacking energy: -137.237 Base-Backbone interact. energy: -0.140 local terms energy: -121.032395 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -457.145959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.145959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.373679 (E_RNA) where: Base-Base interactions energy: -316.490 where: short stacking energy: -129.344 Base-Backbone interact. energy: -0.275 local terms energy: -140.609251 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -33.612 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: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -451.793647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.793647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.027701 (E_RNA) where: Base-Base interactions energy: -322.130 where: short stacking energy: -124.098 Base-Backbone interact. energy: -0.078 local terms energy: -129.819530 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -33.443 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: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -560.058640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.058640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.160993 (E_RNA) where: Base-Base interactions energy: -384.285 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.627 local terms energy: -175.249475 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.910 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: 109 Temperature: 0.950000 Total energy: -533.756409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.756409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.877967 (E_RNA) where: Base-Base interactions energy: -375.110 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.006 local terms energy: -158.762585 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -517.366818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.366818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.522862 (E_RNA) where: Base-Base interactions energy: -371.738 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.179 local terms energy: -145.605973 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -41.412 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: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -518.138027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.138027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.843464 (E_RNA) where: Base-Base interactions energy: -369.922 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.100 local terms energy: -148.821276 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -44.322 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -515.980424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.980424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.425864 (E_RNA) where: Base-Base interactions energy: -358.394 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.494 local terms energy: -157.537133 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -45.760 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: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -495.828808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.828808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.065722 (E_RNA) where: Base-Base interactions energy: -351.704 where: short stacking energy: -151.572 Base-Backbone interact. energy: -0.019 local terms energy: -144.342505 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -474.523884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.523884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.754932 (E_RNA) where: Base-Base interactions energy: -341.233 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.013 local terms energy: -133.508533 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -36.639 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: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -480.318536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.318536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.589198 (E_RNA) where: Base-Base interactions energy: -342.865 where: short stacking energy: -135.138 Base-Backbone interact. energy: -0.604 local terms energy: -137.120084 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -39.618 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: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -457.325928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.325928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.360761 (E_RNA) where: Base-Base interactions energy: -322.409 where: short stacking energy: -124.443 Base-Backbone interact. energy: -0.521 local terms energy: -134.430710 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -433.287915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.287915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.597923 (E_RNA) where: Base-Base interactions energy: -311.325 where: short stacking energy: -118.305 Base-Backbone interact. energy: 0.108 local terms energy: -122.381182 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -25.928 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: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -542.198229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.198229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.657931 (E_RNA) where: Base-Base interactions energy: -370.028 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.274 local terms energy: -172.355431 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -553.622770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.622770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.883168 (E_RNA) where: Base-Base interactions energy: -382.687 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.033 local terms energy: -171.162487 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -48.787 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -531.782420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.782420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.949972 (E_RNA) where: Base-Base interactions energy: -366.452 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.091 local terms energy: -165.406974 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -45.701 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: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -511.943233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.943233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.085085 (E_RNA) where: Base-Base interactions energy: -357.578 where: short stacking energy: -151.452 Base-Backbone interact. energy: -0.215 local terms energy: -154.291643 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -44.086 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: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -497.436421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.436421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.914832 (E_RNA) where: Base-Base interactions energy: -346.594 where: short stacking energy: -141.669 Base-Backbone interact. energy: -0.153 local terms energy: -151.167310 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -482.554152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.554152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.726948 (E_RNA) where: Base-Base interactions energy: -332.456 where: short stacking energy: -129.489 Base-Backbone interact. energy: -0.495 local terms energy: -149.775651 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -36.069 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: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -474.336893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.336893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.096663 (E_RNA) where: Base-Base interactions energy: -336.685 where: short stacking energy: -136.044 Base-Backbone interact. energy: -0.447 local terms energy: -137.964579 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -473.425741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.425741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.798780 (E_RNA) where: Base-Base interactions energy: -342.645 where: short stacking energy: -148.206 Base-Backbone interact. energy: -0.101 local terms energy: -131.051880 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -474.038996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.038996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.565096 (E_RNA) where: Base-Base interactions energy: -334.642 where: short stacking energy: -133.959 Base-Backbone interact. energy: -1.931 local terms energy: -137.992642 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -452.122281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.122281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.266244 (E_RNA) where: Base-Base interactions energy: -331.768 where: short stacking energy: -129.166 Base-Backbone interact. energy: -0.627 local terms energy: -119.871259 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -33.092 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: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -554.363718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.363718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.438301 (E_RNA) where: Base-Base interactions energy: -391.355 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.345 local terms energy: -162.738093 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -40.425 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: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -541.622776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.622776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.858736 (E_RNA) where: Base-Base interactions energy: -374.723 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.011 local terms energy: -167.124980 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -46.653 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: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -525.152056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.152056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.187202 (E_RNA) where: Base-Base interactions energy: -366.982 where: short stacking energy: -146.712 Base-Backbone interact. energy: -0.166 local terms energy: -158.038712 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.035 (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: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -506.381002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.381002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.800599 (E_RNA) where: Base-Base interactions energy: -357.195 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.457 local terms energy: -149.148768 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -505.305615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.305615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.826961 (E_RNA) where: Base-Base interactions energy: -358.371 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.667 local terms energy: -146.788160 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -39.105 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: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -490.731145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.731145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.179558 (E_RNA) where: Base-Base interactions energy: -332.120 where: short stacking energy: -137.942 Base-Backbone interact. energy: -0.135 local terms energy: -158.925236 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -500.732366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.732366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.967278 (E_RNA) where: Base-Base interactions energy: -345.866 where: short stacking energy: -135.599 Base-Backbone interact. energy: -0.445 local terms energy: -154.655921 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -482.695806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.695806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.053397 (E_RNA) where: Base-Base interactions energy: -347.619 where: short stacking energy: -138.754 Base-Backbone interact. energy: 0.484 local terms energy: -135.918221 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -473.491374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.491374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.795783 (E_RNA) where: Base-Base interactions energy: -335.260 where: short stacking energy: -128.852 Base-Backbone interact. energy: -0.160 local terms energy: -138.375660 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -441.762584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.762584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.922327 (E_RNA) where: Base-Base interactions energy: -327.532 where: short stacking energy: -123.413 Base-Backbone interact. energy: -0.030 local terms energy: -114.360543 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -34.169 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: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -546.292931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.292931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.394341 (E_RNA) where: Base-Base interactions energy: -400.488 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.045 local terms energy: -145.860907 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.101 (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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -537.609718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.609718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.843165 (E_RNA) where: Base-Base interactions energy: -371.649 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.879 local terms energy: -165.315575 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -45.292 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: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -520.995061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.995061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.535752 (E_RNA) where: Base-Base interactions energy: -363.245 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.577 local terms energy: -157.713489 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -43.783 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: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -521.648981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.648981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.239271 (E_RNA) where: Base-Base interactions energy: -367.231 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.005 local terms energy: -155.003160 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -489.892525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.892525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.286949 (E_RNA) where: Base-Base interactions energy: -345.539 where: short stacking energy: -141.273 Base-Backbone interact. energy: -0.113 local terms energy: -144.635450 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -502.553109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.553109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.762828 (E_RNA) where: Base-Base interactions energy: -355.436 where: short stacking energy: -144.308 Base-Backbone interact. energy: -0.207 local terms energy: -147.119603 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -44.134 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: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -485.379459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.379459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.643133 (E_RNA) where: Base-Base interactions energy: -350.596 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.129 local terms energy: -134.918399 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -40.098 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: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -452.592625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.592625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.973852 (E_RNA) where: Base-Base interactions energy: -316.380 where: short stacking energy: -119.928 Base-Backbone interact. energy: -0.146 local terms energy: -136.447552 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -35.736 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: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -460.351783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.351783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.627862 (E_RNA) where: Base-Base interactions energy: -338.045 where: short stacking energy: -137.366 Base-Backbone interact. energy: 0.028 local terms energy: -122.610148 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -30.393 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: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -461.990190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.990190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.165929 (E_RNA) where: Base-Base interactions energy: -332.182 where: short stacking energy: -133.091 Base-Backbone interact. energy: -0.473 local terms energy: -129.510129 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -32.809 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: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -536.565048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.565048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.623204 (E_RNA) where: Base-Base interactions energy: -380.476 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.996 local terms energy: -155.151034 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -45.411 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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -546.157142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.157142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.310546 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.064 local terms energy: -175.707357 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -45.579 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: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -512.835779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.835779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.390374 (E_RNA) where: Base-Base interactions energy: -360.717 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.206 local terms energy: -152.467157 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -506.017772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.017772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.315073 (E_RNA) where: Base-Base interactions energy: -353.390 where: short stacking energy: -147.071 Base-Backbone interact. energy: -0.164 local terms energy: -152.761372 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -501.013271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.013271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.190861 (E_RNA) where: Base-Base interactions energy: -361.089 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.353 local terms energy: -139.749048 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -42.906 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: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -486.396094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.396094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.935787 (E_RNA) where: Base-Base interactions energy: -334.811 where: short stacking energy: -137.261 Base-Backbone interact. energy: 2.447 local terms energy: -154.571423 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -41.056 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: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -502.524036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.524036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.753070 (E_RNA) where: Base-Base interactions energy: -344.378 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.111 local terms energy: -158.264674 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -47.271 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: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -492.476930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.476930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.185741 (E_RNA) where: Base-Base interactions energy: -343.657 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.013 local terms energy: -149.515223 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -450.016750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.016750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.691434 (E_RNA) where: Base-Base interactions energy: -320.217 where: short stacking energy: -129.962 Base-Backbone interact. energy: 1.724 local terms energy: -132.197532 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -448.265852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.265852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.100649 (E_RNA) where: Base-Base interactions energy: -305.348 where: short stacking energy: -131.100 Base-Backbone interact. energy: -0.185 local terms energy: -143.567353 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -541.937205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.937205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.088750 (E_RNA) where: Base-Base interactions energy: -381.952 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.090 local terms energy: -160.047124 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -47.031 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: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -543.605884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.605884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.399626 (E_RNA) where: Base-Base interactions energy: -380.257 where: short stacking energy: -172.548 Base-Backbone interact. energy: 0.929 local terms energy: -165.071218 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -533.061737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.061737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.192168 (E_RNA) where: Base-Base interactions energy: -377.334 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.251 local terms energy: -155.607208 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -43.871 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: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -491.726527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.726527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.924055 (E_RNA) where: Base-Base interactions energy: -355.318 where: short stacking energy: -143.045 Base-Backbone interact. energy: -0.117 local terms energy: -136.489301 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -35.485 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: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -507.561887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.561887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.580871 (E_RNA) where: Base-Base interactions energy: -357.664 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.588 local terms energy: -149.328333 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -480.458524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.458524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.465017 (E_RNA) where: Base-Base interactions energy: -330.411 where: short stacking energy: -131.023 Base-Backbone interact. energy: -0.289 local terms energy: -149.764231 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -494.438808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.438808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.797173 (E_RNA) where: Base-Base interactions energy: -348.788 where: short stacking energy: -142.458 Base-Backbone interact. energy: -0.100 local terms energy: -145.909132 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -44.120 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: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -469.629953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.629953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.045980 (E_RNA) where: Base-Base interactions energy: -335.103 where: short stacking energy: -135.323 Base-Backbone interact. energy: -1.007 local terms energy: -133.936148 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -469.680289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.680289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.029619 (E_RNA) where: Base-Base interactions energy: -341.155 where: short stacking energy: -136.375 Base-Backbone interact. energy: -0.515 local terms energy: -128.359854 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -36.436 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: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -444.191073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.191073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.291407 (E_RNA) where: Base-Base interactions energy: -328.727 where: short stacking energy: -117.937 Base-Backbone interact. energy: 1.987 local terms energy: -117.550808 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -31.542 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: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -555.128954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.128954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.164153 (E_RNA) where: Base-Base interactions energy: -389.321 where: short stacking energy: -171.915 Base-Backbone interact. energy: -1.320 local terms energy: -164.523621 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -537.325730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.325730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.873933 (E_RNA) where: Base-Base interactions energy: -382.274 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.463 local terms energy: -155.137125 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -44.099 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -541.751491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.751491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.824804 (E_RNA) where: Base-Base interactions energy: -380.203 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.008 local terms energy: -161.614509 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -46.773 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: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -498.039581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.039581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.479432 (E_RNA) where: Base-Base interactions energy: -360.717 where: short stacking energy: -150.307 Base-Backbone interact. energy: 0.887 local terms energy: -138.650164 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -40.365 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: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -501.470321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.470321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.571937 (E_RNA) where: Base-Base interactions energy: -345.001 where: short stacking energy: -145.267 Base-Backbone interact. energy: -0.147 local terms energy: -156.423690 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -42.257 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: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -494.177046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.177046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.259972 (E_RNA) where: Base-Base interactions energy: -349.159 where: short stacking energy: -145.251 Base-Backbone interact. energy: -0.733 local terms energy: -144.367904 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -483.564105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.564105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.852299 (E_RNA) where: Base-Base interactions energy: -334.445 where: short stacking energy: -131.945 Base-Backbone interact. energy: -0.024 local terms energy: -149.383892 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -38.406 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: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -477.281294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.281294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.415503 (E_RNA) where: Base-Base interactions energy: -334.324 where: short stacking energy: -136.290 Base-Backbone interact. energy: -0.168 local terms energy: -142.923580 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -37.886 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -452.477693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.477693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.918383 (E_RNA) where: Base-Base interactions energy: -325.967 where: short stacking energy: -124.730 Base-Backbone interact. energy: -0.029 local terms energy: -126.922059 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -453.372085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.372085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.834684 (E_RNA) where: Base-Base interactions energy: -326.450 where: short stacking energy: -125.177 Base-Backbone interact. energy: -0.451 local terms energy: -126.933880 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -546.553982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.553982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.800462 (E_RNA) where: Base-Base interactions energy: -384.617 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.173 local terms energy: -162.010968 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -41.883 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: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -534.718660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.718660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.852354 (E_RNA) where: Base-Base interactions energy: -378.237 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.006 local terms energy: -156.609456 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.923 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: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -537.069367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.069367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.383335 (E_RNA) where: Base-Base interactions energy: -384.100 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.044 local terms energy: -153.239546 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -518.422641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.422641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.579019 (E_RNA) where: Base-Base interactions energy: -372.107 where: short stacking energy: -155.559 Base-Backbone interact. energy: 1.550 local terms energy: -148.022215 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -45.496 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: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -514.049019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.049019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.219886 (E_RNA) where: Base-Base interactions energy: -360.917 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.409 local terms energy: -152.893425 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -36.310 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: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -497.774227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.774227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.984781 (E_RNA) where: Base-Base interactions energy: -346.482 where: short stacking energy: -141.460 Base-Backbone interact. energy: -0.423 local terms energy: -151.079481 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -483.104023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.104023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.289807 (E_RNA) where: Base-Base interactions energy: -335.949 where: short stacking energy: -139.078 Base-Backbone interact. energy: -0.166 local terms energy: -147.174489 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -37.551 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: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -472.472959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.472959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.013948 (E_RNA) where: Base-Base interactions energy: -324.481 where: short stacking energy: -132.667 Base-Backbone interact. energy: -0.829 local terms energy: -147.704023 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -36.740 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -466.533162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.533162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.065260 (E_RNA) where: Base-Base interactions energy: -335.875 where: short stacking energy: -133.951 Base-Backbone interact. energy: 0.264 local terms energy: -131.454471 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -42.331 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: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -442.566458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.566458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.889888 (E_RNA) where: Base-Base interactions energy: -306.338 where: short stacking energy: -114.886 Base-Backbone interact. energy: -0.375 local terms energy: -136.177386 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -554.705976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.705976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833548 (E_RNA) where: Base-Base interactions energy: -390.442 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.996 local terms energy: -163.395679 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -46.004 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: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -538.327477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.327477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.529948 (E_RNA) where: Base-Base interactions energy: -375.016 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.017 local terms energy: -163.496760 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.023 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: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -521.221391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.221391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.445883 (E_RNA) where: Base-Base interactions energy: -367.545 where: short stacking energy: -141.313 Base-Backbone interact. energy: -0.276 local terms energy: -153.625356 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -37.600 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: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -511.995293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.995293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.285845 (E_RNA) where: Base-Base interactions energy: -369.073 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.554 local terms energy: -142.658524 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -43.854 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: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -513.841913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.841913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.177480 (E_RNA) where: Base-Base interactions energy: -350.703 where: short stacking energy: -148.767 Base-Backbone interact. energy: 0.997 local terms energy: -164.471374 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -44.007 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: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -495.025226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.025226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.228956 (E_RNA) where: Base-Base interactions energy: -354.772 where: short stacking energy: -144.595 Base-Backbone interact. energy: -0.258 local terms energy: -140.199256 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -37.231 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: 117 Temperature: 1.200000 Total energy: -490.629543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.629543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.747875 (E_RNA) where: Base-Base interactions energy: -349.455 where: short stacking energy: -147.408 Base-Backbone interact. energy: -0.315 local terms energy: -140.977114 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -464.647712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.647712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.485194 (E_RNA) where: Base-Base interactions energy: -331.287 where: short stacking energy: -132.405 Base-Backbone interact. energy: -1.075 local terms energy: -133.123023 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -32.405 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: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -461.772517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.772517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.661155 (E_RNA) where: Base-Base interactions energy: -324.372 where: short stacking energy: -133.211 Base-Backbone interact. energy: -0.565 local terms energy: -137.724651 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -33.966 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: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -442.877172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.877172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.333323 (E_RNA) where: Base-Base interactions energy: -318.788 where: short stacking energy: -128.954 Base-Backbone interact. energy: -0.103 local terms energy: -124.442581 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -552.515137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.515137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.618994 (E_RNA) where: Base-Base interactions energy: -377.870 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.823 local terms energy: -173.926267 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -44.322 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: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -548.213068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.213068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.616684 (E_RNA) where: Base-Base interactions energy: -377.756 where: short stacking energy: -163.115 Base-Backbone interact. energy: -1.068 local terms energy: -169.792714 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -47.419 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: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -531.914869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.914869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.597409 (E_RNA) where: Base-Base interactions energy: -366.973 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.227 local terms energy: -165.397063 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -48.156 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: 118 Temperature: 1.050000 Total energy: -522.374004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.374004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.482551 (E_RNA) where: Base-Base interactions energy: -361.574 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.573 local terms energy: -160.336298 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -47.958 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: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -500.529027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.529027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.661102 (E_RNA) where: Base-Base interactions energy: -357.901 where: short stacking energy: -142.923 Base-Backbone interact. energy: 0.203 local terms energy: -142.963534 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.132 (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: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -495.096712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.096712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.869696 (E_RNA) where: Base-Base interactions energy: -349.238 where: short stacking energy: -136.025 Base-Backbone interact. energy: -0.732 local terms energy: -145.899861 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -36.118 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: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -490.512262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.512262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.559942 (E_RNA) where: Base-Base interactions energy: -340.443 where: short stacking energy: -147.041 Base-Backbone interact. energy: -0.850 local terms energy: -149.267028 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -43.046 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: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -468.670055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.670055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.047023 (E_RNA) where: Base-Base interactions energy: -342.685 where: short stacking energy: -137.244 Base-Backbone interact. energy: -0.031 local terms energy: -126.330549 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -463.362585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.362585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.947879 (E_RNA) where: Base-Base interactions energy: -331.031 where: short stacking energy: -134.453 Base-Backbone interact. energy: -0.231 local terms energy: -132.685629 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -37.586 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -457.636095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.636095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.997724 (E_RNA) where: Base-Base interactions energy: -316.759 where: short stacking energy: -125.524 Base-Backbone interact. energy: -0.162 local terms energy: -141.075957 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -32.994 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: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -548.052391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.052391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.169265 (E_RNA) where: Base-Base interactions energy: -391.913 where: short stacking energy: -176.921 Base-Backbone interact. energy: -0.187 local terms energy: -156.069242 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -42.527 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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -533.331620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.331620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.474693 (E_RNA) where: Base-Base interactions energy: -372.117 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.011 local terms energy: -161.346472 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -47.882 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: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -531.371164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.371164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.713626 (E_RNA) where: Base-Base interactions energy: -377.632 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.044 local terms energy: -154.037767 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -44.058 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: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -513.810348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.810348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.337876 (E_RNA) where: Base-Base interactions energy: -356.250 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.017 local terms energy: -158.070923 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -491.665719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.665719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.139879 (E_RNA) where: Base-Base interactions energy: -345.046 where: short stacking energy: -143.276 Base-Backbone interact. energy: -0.405 local terms energy: -146.688742 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -494.441105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.441105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.879466 (E_RNA) where: Base-Base interactions energy: -354.882 where: short stacking energy: -150.539 Base-Backbone interact. energy: 2.769 local terms energy: -142.766039 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -39.240 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: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -485.814805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.814805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.647514 (E_RNA) where: Base-Base interactions energy: -341.033 where: short stacking energy: -144.387 Base-Backbone interact. energy: -0.005 local terms energy: -145.609803 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -467.009602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.009602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.094547 (E_RNA) where: Base-Base interactions energy: -329.645 where: short stacking energy: -134.556 Base-Backbone interact. energy: 3.647 local terms energy: -141.096453 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -34.450 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: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -442.170041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.170041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.655134 (E_RNA) where: Base-Base interactions energy: -321.574 where: short stacking energy: -125.177 Base-Backbone interact. energy: -0.092 local terms energy: -120.989389 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -441.987672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.987672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.297980 (E_RNA) where: Base-Base interactions energy: -316.356 where: short stacking energy: -124.377 Base-Backbone interact. energy: -0.783 local terms energy: -125.158752 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -29.577 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: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -549.098482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.098482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.484741 (E_RNA) where: Base-Base interactions energy: -393.105 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.089 local terms energy: -156.291148 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -43.436 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: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -542.519166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.519166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.629316 (E_RNA) where: Base-Base interactions energy: -369.202 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.474 local terms energy: -172.952655 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -45.942 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: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -502.473964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.473964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.618370 (E_RNA) where: Base-Base interactions energy: -345.900 where: short stacking energy: -142.340 Base-Backbone interact. energy: -0.657 local terms energy: -156.061860 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -36.299 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: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -525.386804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.386804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.779984 (E_RNA) where: Base-Base interactions energy: -378.594 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.282 local terms energy: -146.903696 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -46.046 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: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -491.522116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.522116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.922618 (E_RNA) where: Base-Base interactions energy: -348.569 where: short stacking energy: -137.038 Base-Backbone interact. energy: -0.021 local terms energy: -143.332918 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -38.727 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: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -503.174015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.174015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.329304 (E_RNA) where: Base-Base interactions energy: -355.022 where: short stacking energy: -145.111 Base-Backbone interact. energy: -0.679 local terms energy: -147.628138 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -42.536 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: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -485.719130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.719130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.890536 (E_RNA) where: Base-Base interactions energy: -341.710 where: short stacking energy: -135.229 Base-Backbone interact. energy: -0.314 local terms energy: -143.866525 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -32.200 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: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -463.491146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.491146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.737505 (E_RNA) where: Base-Base interactions energy: -326.831 where: short stacking energy: -128.251 Base-Backbone interact. energy: -0.561 local terms energy: -136.345373 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -31.029 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: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -474.212245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.212245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.150945 (E_RNA) where: Base-Base interactions energy: -335.460 where: short stacking energy: -144.650 Base-Backbone interact. energy: -0.181 local terms energy: -139.510025 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -454.349192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.349192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.673281 (E_RNA) where: Base-Base interactions energy: -331.766 where: short stacking energy: -126.861 Base-Backbone interact. energy: -0.250 local terms energy: -122.657211 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -33.590 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: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -543.974272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.974272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.129850 (E_RNA) where: Base-Base interactions energy: -378.960 where: short stacking energy: -160.323 Base-Backbone interact. energy: -1.318 local terms energy: -163.851666 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -48.322 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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -543.167267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.167267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.275704 (E_RNA) where: Base-Base interactions energy: -382.897 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.291 local terms energy: -160.087055 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -44.043 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: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -504.083766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.083766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.423858 (E_RNA) where: Base-Base interactions energy: -349.147 where: short stacking energy: -141.226 Base-Backbone interact. energy: -0.033 local terms energy: -155.243094 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -39.541 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: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -528.082376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.082376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.605127 (E_RNA) where: Base-Base interactions energy: -366.012 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.387 local terms energy: -162.205999 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -46.724 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: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -495.960584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.960584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.181726 (E_RNA) where: Base-Base interactions energy: -349.145 where: short stacking energy: -145.411 Base-Backbone interact. energy: 0.448 local terms energy: -147.484430 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -41.634 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: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -486.152072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.152072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.375869 (E_RNA) where: Base-Base interactions energy: -339.442 where: short stacking energy: -141.922 Base-Backbone interact. energy: 0.095 local terms energy: -147.028475 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -38.297 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: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -504.459488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.459488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.910565 (E_RNA) where: Base-Base interactions energy: -359.495 where: short stacking energy: -153.139 Base-Backbone interact. energy: -1.015 local terms energy: -144.400669 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -477.005802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.005802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.192935 (E_RNA) where: Base-Base interactions energy: -339.515 where: short stacking energy: -144.024 Base-Backbone interact. energy: 1.338 local terms energy: -139.015444 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -35.475 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: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -463.495374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.495374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.813956 (E_RNA) where: Base-Base interactions energy: -332.613 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.014 local terms energy: -131.186996 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -32.699 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: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -472.245669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.245669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.108741 (E_RNA) where: Base-Base interactions energy: -339.929 where: short stacking energy: -138.167 Base-Backbone interact. energy: 0.170 local terms energy: -133.349376 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -37.801 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: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -550.598170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.598170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.741146 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -163.929 Base-Backbone interact. energy: 0.473 local terms energy: -161.711985 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -44.101 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: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -540.122910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.122910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.281123 (E_RNA) where: Base-Base interactions energy: -378.733 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.011 local terms energy: -161.537281 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -44.697 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: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -518.574035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.574035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.019523 (E_RNA) where: Base-Base interactions energy: -363.301 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.278 local terms energy: -155.441326 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -41.525 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: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -521.164031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.164031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.770736 (E_RNA) where: Base-Base interactions energy: -372.669 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.668 local terms energy: -148.433542 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -511.837365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.837365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.948767 (E_RNA) where: Base-Base interactions energy: -357.431 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.124 local terms energy: -154.393427 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -45.498 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: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -498.042681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.042681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.641692 (E_RNA) where: Base-Base interactions energy: -353.242 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.054 local terms energy: -145.345542 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -42.849 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: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -482.266895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.266895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.639435 (E_RNA) where: Base-Base interactions energy: -336.886 where: short stacking energy: -141.890 Base-Backbone interact. energy: -0.004 local terms energy: -145.749829 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -37.587 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: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -464.969839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.969839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.491716 (E_RNA) where: Base-Base interactions energy: -339.876 where: short stacking energy: -139.500 Base-Backbone interact. energy: 1.184 local terms energy: -126.799875 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -40.509 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: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -464.253409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.253409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.447102 (E_RNA) where: Base-Base interactions energy: -340.289 where: short stacking energy: -134.753 Base-Backbone interact. energy: -0.725 local terms energy: -123.433367 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -32.091 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: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -454.710534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.710534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.094551 (E_RNA) where: Base-Base interactions energy: -318.434 where: short stacking energy: -133.015 Base-Backbone interact. energy: -1.027 local terms energy: -136.633585 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -547.749592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.749592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.970164 (E_RNA) where: Base-Base interactions energy: -379.856 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.328 local terms energy: -167.787155 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -46.652 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: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -547.137717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.137717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.520205 (E_RNA) where: Base-Base interactions energy: -378.003 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.486 local terms energy: -169.031763 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -44.160 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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -534.907077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.907077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.060995 (E_RNA) where: Base-Base interactions energy: -378.050 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.698 local terms energy: -156.312986 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -48.646 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: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -527.363426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.363426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.609988 (E_RNA) where: Base-Base interactions energy: -367.389 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.381 local terms energy: -159.840263 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -47.390 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: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -502.862174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.862174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.144324 (E_RNA) where: Base-Base interactions energy: -342.938 where: short stacking energy: -145.612 Base-Backbone interact. energy: -0.242 local terms energy: -159.964619 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -45.692 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: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -494.084007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.084007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.088869 (E_RNA) where: Base-Base interactions energy: -354.306 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.289 local terms energy: -139.494337 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -499.834016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.834016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.980943 (E_RNA) where: Base-Base interactions energy: -357.060 where: short stacking energy: -147.216 Base-Backbone interact. energy: -0.050 local terms energy: -142.870827 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -38.646 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: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -463.104155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.104155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.237635 (E_RNA) where: Base-Base interactions energy: -331.298 where: short stacking energy: -128.311 Base-Backbone interact. energy: -0.759 local terms energy: -131.180148 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -30.419 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: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -463.112052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.112052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.279155 (E_RNA) where: Base-Base interactions energy: -316.600 where: short stacking energy: -125.064 Base-Backbone interact. energy: -0.503 local terms energy: -146.175607 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -37.242 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -450.477505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.477505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.955528 (E_RNA) where: Base-Base interactions energy: -320.531 where: short stacking energy: -133.098 Base-Backbone interact. energy: -0.116 local terms energy: -130.308978 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -36.438 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: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -550.620829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.620829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.909695 (E_RNA) where: Base-Base interactions energy: -374.177 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.658 local terms energy: -176.073818 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -543.975133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.975133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.283825 (E_RNA) where: Base-Base interactions energy: -375.497 where: short stacking energy: -151.158 Base-Backbone interact. energy: -1.236 local terms energy: -167.550481 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -42.320 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: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -535.903653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.903653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.954115 (E_RNA) where: Base-Base interactions energy: -369.824 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.345 local terms energy: -165.785441 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -47.318 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: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -518.891226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.891226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.008058 (E_RNA) where: Base-Base interactions energy: -362.369 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.828 local terms energy: -155.810544 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.899 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: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -509.024701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.024701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.239926 (E_RNA) where: Base-Base interactions energy: -358.909 where: short stacking energy: -153.311 Base-Backbone interact. energy: 1.086 local terms energy: -151.416505 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -46.205 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: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -479.340123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.340123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.483328 (E_RNA) where: Base-Base interactions energy: -339.899 where: short stacking energy: -132.276 Base-Backbone interact. energy: -0.462 local terms energy: -139.122327 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -31.969 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: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -499.516366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.516366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.634367 (E_RNA) where: Base-Base interactions energy: -355.804 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.553 local terms energy: -143.277173 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -466.427203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.427203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.729693 (E_RNA) where: Base-Base interactions energy: -322.731 where: short stacking energy: -128.383 Base-Backbone interact. energy: 0.921 local terms energy: -144.920266 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -37.117 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: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -472.320218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.320218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.760139 (E_RNA) where: Base-Base interactions energy: -340.186 where: short stacking energy: -135.218 Base-Backbone interact. energy: -0.387 local terms energy: -132.187005 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -34.570 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: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -462.303863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.303863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.843441 (E_RNA) where: Base-Base interactions energy: -330.686 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.106 local terms energy: -132.051327 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -41.997 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: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -554.484716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.484716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.647328 (E_RNA) where: Base-Base interactions energy: -383.634 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.099 local terms energy: -170.914928 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.285 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: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -550.982743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.385594 (E_RNA) where: Base-Base interactions energy: -383.244 where: short stacking energy: -171.328 Base-Backbone interact. energy: -1.066 local terms energy: -167.075380 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -47.157 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: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -532.511430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.511430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.955604 (E_RNA) where: Base-Base interactions energy: -372.228 where: short stacking energy: -154.744 Base-Backbone interact. energy: 0.838 local terms energy: -161.564979 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -512.304263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.304263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.504373 (E_RNA) where: Base-Base interactions energy: -369.926 where: short stacking energy: -142.278 Base-Backbone interact. energy: -0.413 local terms energy: -142.164897 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -38.744 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: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -524.795660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.795660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.381007 (E_RNA) where: Base-Base interactions energy: -359.919 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.733 local terms energy: -164.728730 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -493.475297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.475297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.882665 (E_RNA) where: Base-Base interactions energy: -348.730 where: short stacking energy: -147.070 Base-Backbone interact. energy: -0.020 local terms energy: -145.132964 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -34.595 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: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -476.384227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.384227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.495581 (E_RNA) where: Base-Base interactions energy: -333.229 where: short stacking energy: -133.093 Base-Backbone interact. energy: -0.015 local terms energy: -143.250837 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -33.611 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: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -474.811554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.811554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.990083 (E_RNA) where: Base-Base interactions energy: -332.913 where: short stacking energy: -138.378 Base-Backbone interact. energy: -0.220 local terms energy: -141.856959 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -34.861 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: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -458.754333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.754333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.972239 (E_RNA) where: Base-Base interactions energy: -333.354 where: short stacking energy: -135.045 Base-Backbone interact. energy: -0.409 local terms energy: -125.209727 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -30.911 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: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -453.711398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.711398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.662126 (E_RNA) where: Base-Base interactions energy: -323.672 where: short stacking energy: -136.984 Base-Backbone interact. energy: -0.220 local terms energy: -130.770163 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -544.686517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.686517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.880335 (E_RNA) where: Base-Base interactions energy: -378.052 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.076 local terms energy: -166.752249 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -48.207 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: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -533.457371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.457371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.662406 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.117 local terms energy: -168.289068 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -46.581 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: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -533.069721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.069721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.120871 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.854 local terms energy: -154.660231 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -517.891501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.891501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.041078 (E_RNA) where: Base-Base interactions energy: -357.299 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.082 local terms energy: -160.660054 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -45.144 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: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -504.969255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.969255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.032048 (E_RNA) where: Base-Base interactions energy: -362.156 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.191 local terms energy: -142.685583 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -471.214880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.214880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.498685 (E_RNA) where: Base-Base interactions energy: -336.658 where: short stacking energy: -136.029 Base-Backbone interact. energy: -0.664 local terms energy: -134.176912 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -474.545688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.545688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.948758 (E_RNA) where: Base-Base interactions energy: -349.869 where: short stacking energy: -141.627 Base-Backbone interact. energy: -0.930 local terms energy: -124.149491 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -442.299825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.299825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.446112 (E_RNA) where: Base-Base interactions energy: -320.754 where: short stacking energy: -130.561 Base-Backbone interact. energy: -0.367 local terms energy: -122.325262 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -37.253 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: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -465.124454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.124454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.408939 (E_RNA) where: Base-Base interactions energy: -330.465 where: short stacking energy: -128.887 Base-Backbone interact. energy: -0.443 local terms energy: -134.500994 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -32.214 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: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -448.109133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.109133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.416891 (E_RNA) where: Base-Base interactions energy: -322.721 where: short stacking energy: -130.927 Base-Backbone interact. energy: 2.107 local terms energy: -127.802347 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -34.976 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -553.734595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.734595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.820865 (E_RNA) where: Base-Base interactions energy: -384.729 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.071 local terms energy: -169.021325 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -48.028 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: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -526.388928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.388928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.438821 (E_RNA) where: Base-Base interactions energy: -365.841 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.377 local terms energy: -160.220279 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -38.792 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: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -536.173767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.173767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.558387 (E_RNA) where: Base-Base interactions energy: -380.119 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.058 local terms energy: -156.381041 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -519.342482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.342482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.682757 (E_RNA) where: Base-Base interactions energy: -362.011 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.655 local terms energy: -157.016448 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -44.052 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: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -503.389743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.389743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.439886 (E_RNA) where: Base-Base interactions energy: -357.592 where: short stacking energy: -140.429 Base-Backbone interact. energy: -0.725 local terms energy: -145.122739 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -36.904 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: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -497.648654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.648654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.952586 (E_RNA) where: Base-Base interactions energy: -350.103 where: short stacking energy: -140.412 Base-Backbone interact. energy: -0.520 local terms energy: -147.329788 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -34.779 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: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -477.471417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.471417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.748411 (E_RNA) where: Base-Base interactions energy: -326.575 where: short stacking energy: -124.049 Base-Backbone interact. energy: -0.900 local terms energy: -150.273348 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -34.346 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: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -469.454988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.454988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.982630 (E_RNA) where: Base-Base interactions energy: -340.934 where: short stacking energy: -135.432 Base-Backbone interact. energy: -0.338 local terms energy: -128.710499 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -457.869977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.869977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.138644 (E_RNA) where: Base-Base interactions energy: -323.219 where: short stacking energy: -126.334 Base-Backbone interact. energy: -0.051 local terms energy: -134.868111 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -35.928 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: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -451.934520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.934520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.487518 (E_RNA) where: Base-Base interactions energy: -334.518 where: short stacking energy: -130.912 Base-Backbone interact. energy: 0.618 local terms energy: -118.587148 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -557.921187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.921187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.545060 (E_RNA) where: Base-Base interactions energy: -390.394 where: short stacking energy: -175.856 Base-Backbone interact. energy: -0.049 local terms energy: -168.101699 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -533.147052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.147052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.350518 (E_RNA) where: Base-Base interactions energy: -371.426 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.004 local terms energy: -161.920387 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -45.102 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: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -543.313354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.313354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.626966 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.043 local terms energy: -161.094074 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -534.083924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.083924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.232879 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.251 local terms energy: -155.189883 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -47.622 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: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -506.991633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.991633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.117402 (E_RNA) where: Base-Base interactions energy: -359.146 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.137 local terms energy: -147.834619 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -43.098 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: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -496.488485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.488485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.658685 (E_RNA) where: Base-Base interactions energy: -353.436 where: short stacking energy: -139.320 Base-Backbone interact. energy: -0.859 local terms energy: -142.363449 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -477.537956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.537956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.801238 (E_RNA) where: Base-Base interactions energy: -338.342 where: short stacking energy: -139.633 Base-Backbone interact. energy: -0.809 local terms energy: -138.650595 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -33.044 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: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -472.567822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.567822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.692486 (E_RNA) where: Base-Base interactions energy: -335.914 where: short stacking energy: -132.643 Base-Backbone interact. energy: -0.953 local terms energy: -135.825378 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -34.135 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: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -474.481457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.481457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.865446 (E_RNA) where: Base-Base interactions energy: -338.814 where: short stacking energy: -142.463 Base-Backbone interact. energy: -0.178 local terms energy: -135.873607 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -38.866 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: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -447.783864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.783864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.980658 (E_RNA) where: Base-Base interactions energy: -324.689 where: short stacking energy: -127.968 Base-Backbone interact. energy: -0.903 local terms energy: -122.388343 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -30.612 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: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -547.820855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.820855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.975709 (E_RNA) where: Base-Base interactions energy: -379.281 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.333 local terms energy: -168.361101 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -49.213 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: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -527.974374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.974374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.062750 (E_RNA) where: Base-Base interactions energy: -376.403 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.352 local terms energy: -151.308359 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -44.077 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: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -531.387389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.387389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.467118 (E_RNA) where: Base-Base interactions energy: -370.208 where: short stacking energy: -152.768 Base-Backbone interact. energy: 3.235 local terms energy: -164.494094 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -43.683 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: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -543.885423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.885423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.030961 (E_RNA) where: Base-Base interactions energy: -375.128 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.336 local terms energy: -168.567404 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -45.298 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: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -502.687168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.687168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.839032 (E_RNA) where: Base-Base interactions energy: -362.192 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.674 local terms energy: -139.972973 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -39.516 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: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -480.028700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.028700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.709525 (E_RNA) where: Base-Base interactions energy: -347.106 where: short stacking energy: -140.410 Base-Backbone interact. energy: -0.357 local terms energy: -133.246635 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -34.389 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: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -471.144552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.144552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.285109 (E_RNA) where: Base-Base interactions energy: -336.245 where: short stacking energy: -137.342 Base-Backbone interact. energy: -0.661 local terms energy: -134.379301 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -34.322 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: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -462.923706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.923706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.220342 (E_RNA) where: Base-Base interactions energy: -326.046 where: short stacking energy: -134.078 Base-Backbone interact. energy: -0.131 local terms energy: -137.043077 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -40.979 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: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -456.257011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.257011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.661856 (E_RNA) where: Base-Base interactions energy: -324.750 where: short stacking energy: -130.596 Base-Backbone interact. energy: -0.701 local terms energy: -131.210713 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -35.043 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: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -438.559520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.559520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.395314 (E_RNA) where: Base-Base interactions energy: -317.140 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.354 local terms energy: -121.901644 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -539.634257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.634257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.757667 (E_RNA) where: Base-Base interactions energy: -376.227 where: short stacking energy: -157.211 Base-Backbone interact. energy: -1.403 local terms energy: -162.127613 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -39.626 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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -538.262572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.262572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.371279 (E_RNA) where: Base-Base interactions energy: -379.337 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.007 local terms energy: -159.027715 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -44.793 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: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -532.518992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.518992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.782701 (E_RNA) where: Base-Base interactions energy: -373.655 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.474 local terms energy: -158.653716 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -522.768950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.768950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.866497 (E_RNA) where: Base-Base interactions energy: -371.668 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.448 local terms energy: -150.751295 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -508.566089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.566089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.672292 (E_RNA) where: Base-Base interactions energy: -367.065 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.624 local terms energy: -140.982739 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -45.837 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: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -483.476370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.476370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.988203 (E_RNA) where: Base-Base interactions energy: -335.698 where: short stacking energy: -132.799 Base-Backbone interact. energy: -0.760 local terms energy: -147.530488 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -41.303 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: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -491.611594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.611594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.175998 (E_RNA) where: Base-Base interactions energy: -350.947 where: short stacking energy: -140.871 Base-Backbone interact. energy: 1.749 local terms energy: -142.978831 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -38.883 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: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -462.752581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.752581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.988289 (E_RNA) where: Base-Base interactions energy: -336.736 where: short stacking energy: -141.417 Base-Backbone interact. energy: -0.424 local terms energy: -125.828834 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -475.688376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.688376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.945690 (E_RNA) where: Base-Base interactions energy: -331.438 where: short stacking energy: -134.548 Base-Backbone interact. energy: -0.304 local terms energy: -144.202954 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -459.009968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.009968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.231631 (E_RNA) where: Base-Base interactions energy: -329.389 where: short stacking energy: -137.353 Base-Backbone interact. energy: 0.184 local terms energy: -130.027435 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -35.309 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: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -537.691253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.691253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.886211 (E_RNA) where: Base-Base interactions energy: -372.860 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.163 local terms energy: -164.862706 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -45.452 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: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -528.363690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.363690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.382920 (E_RNA) where: Base-Base interactions energy: -381.459 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.293 local terms energy: -146.630551 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -530.766021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.766021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.867550 (E_RNA) where: Base-Base interactions energy: -362.885 where: short stacking energy: -157.476 Base-Backbone interact. energy: -0.163 local terms energy: -167.820221 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -47.272 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: 131 Temperature: 1.050000 Total energy: -498.103422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.103422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.410614 (E_RNA) where: Base-Base interactions energy: -350.296 where: short stacking energy: -140.991 Base-Backbone interact. energy: -0.870 local terms energy: -147.244267 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -37.031 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: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -500.500766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.500766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.719298 (E_RNA) where: Base-Base interactions energy: -357.112 where: short stacking energy: -141.580 Base-Backbone interact. energy: 0.688 local terms energy: -144.295224 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -37.449 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: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -514.441609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.441609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.878930 (E_RNA) where: Base-Base interactions energy: -351.475 where: short stacking energy: -145.085 Base-Backbone interact. energy: 0.682 local terms energy: -164.086578 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -487.998292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.998292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.101952 (E_RNA) where: Base-Base interactions energy: -349.210 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.277 local terms energy: -138.614300 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -39.833 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: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -479.916554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.916554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.126387 (E_RNA) where: Base-Base interactions energy: -342.258 where: short stacking energy: -142.759 Base-Backbone interact. energy: -0.157 local terms energy: -137.711526 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -35.052 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: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -465.139288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.139288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.400140 (E_RNA) where: Base-Base interactions energy: -336.175 where: short stacking energy: -132.635 Base-Backbone interact. energy: -0.480 local terms energy: -128.745315 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -444.196039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.196039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.601169 (E_RNA) where: Base-Base interactions energy: -320.868 where: short stacking energy: -125.139 Base-Backbone interact. energy: -0.741 local terms energy: -122.992322 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -26.205 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: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -544.624511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.624511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.049052 (E_RNA) where: Base-Base interactions energy: -388.079 where: short stacking energy: -173.622 Base-Backbone interact. energy: -0.137 local terms energy: -156.832677 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -50.408 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: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -543.021929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.021929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.155355 (E_RNA) where: Base-Base interactions energy: -385.978 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.192 local terms energy: -156.985378 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -40.563 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: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -512.614873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.614873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.090903 (E_RNA) where: Base-Base interactions energy: -357.062 where: short stacking energy: -150.494 Base-Backbone interact. energy: -0.452 local terms energy: -155.577671 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -41.572 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: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -528.955950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.955950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.151963 (E_RNA) where: Base-Base interactions energy: -371.486 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.002 local terms energy: -157.663370 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -504.351955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.351955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.543701 (E_RNA) where: Base-Base interactions energy: -369.563 where: short stacking energy: -149.790 Base-Backbone interact. energy: -0.454 local terms energy: -134.526887 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -44.089 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: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -492.941156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.941156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.110285 (E_RNA) where: Base-Base interactions energy: -341.432 where: short stacking energy: -145.846 Base-Backbone interact. energy: -0.695 local terms energy: -150.983898 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -39.855 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: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -469.833532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.833532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.008485 (E_RNA) where: Base-Base interactions energy: -343.338 where: short stacking energy: -139.351 Base-Backbone interact. energy: 0.583 local terms energy: -127.253009 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -481.088458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.088458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.537635 (E_RNA) where: Base-Base interactions energy: -349.474 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.017 local terms energy: -132.046392 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -463.895873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.895873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.188614 (E_RNA) where: Base-Base interactions energy: -336.244 where: short stacking energy: -138.789 Base-Backbone interact. energy: 5.518 local terms energy: -133.462818 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -35.568 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: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -448.783943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.783943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.107020 (E_RNA) where: Base-Base interactions energy: -317.285 where: short stacking energy: -124.164 Base-Backbone interact. energy: -0.306 local terms energy: -131.515979 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -557.749144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.749144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.883964 (E_RNA) where: Base-Base interactions energy: -386.316 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.347 local terms energy: -171.221098 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -50.535 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -523.156151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.156151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.262171 (E_RNA) where: Base-Base interactions energy: -374.020 where: short stacking energy: -148.235 Base-Backbone interact. energy: -0.472 local terms energy: -148.770261 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -37.127 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: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -529.849756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.849756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.007681 (E_RNA) where: Base-Base interactions energy: -372.133 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.196 local terms energy: -157.678751 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -43.751 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -529.951793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.951793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.471832 (E_RNA) where: Base-Base interactions energy: -365.400 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.097 local terms energy: -164.975695 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -507.372837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.372837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.613205 (E_RNA) where: Base-Base interactions energy: -368.378 where: short stacking energy: -149.401 Base-Backbone interact. energy: -0.077 local terms energy: -139.157851 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -40.422 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: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -488.782307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.782307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.872185 (E_RNA) where: Base-Base interactions energy: -361.065 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.644 local terms energy: -127.163307 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -478.086498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.086498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.535800 (E_RNA) where: Base-Base interactions energy: -333.316 where: short stacking energy: -132.974 Base-Backbone interact. energy: -0.491 local terms energy: -144.729244 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -36.876 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: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -465.314314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.314314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.655057 (E_RNA) where: Base-Base interactions energy: -325.069 where: short stacking energy: -132.867 Base-Backbone interact. energy: -0.209 local terms energy: -140.377207 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -32.690 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: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -464.866455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.866455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.112223 (E_RNA) where: Base-Base interactions energy: -325.083 where: short stacking energy: -132.376 Base-Backbone interact. energy: -0.181 local terms energy: -139.848244 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -36.569 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: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -462.266087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.266087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.379542 (E_RNA) where: Base-Base interactions energy: -331.698 where: short stacking energy: -136.967 Base-Backbone interact. energy: 1.614 local terms energy: -132.295593 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -35.587 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: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -554.694120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.694120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.735284 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.332 local terms energy: -168.416404 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -525.271801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.271801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.416792 (E_RNA) where: Base-Base interactions energy: -372.494 where: short stacking energy: -152.266 Base-Backbone interact. energy: -1.063 local terms energy: -151.860439 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -39.788 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: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -528.326320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.326320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.672745 (E_RNA) where: Base-Base interactions energy: -359.084 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.563 local terms energy: -169.025238 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -529.043668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.043668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.373708 (E_RNA) where: Base-Base interactions energy: -367.259 where: short stacking energy: -156.787 Base-Backbone interact. energy: -1.220 local terms energy: -160.895253 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -46.190 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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -506.297658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.297658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.550141 (E_RNA) where: Base-Base interactions energy: -355.078 where: short stacking energy: -151.603 Base-Backbone interact. energy: -0.394 local terms energy: -151.078982 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -42.760 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: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -497.716855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.716855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.021498 (E_RNA) where: Base-Base interactions energy: -353.407 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.245 local terms energy: -144.368803 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -41.890 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: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -482.279091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.279091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.466791 (E_RNA) where: Base-Base interactions energy: -342.001 where: short stacking energy: -142.828 Base-Backbone interact. energy: -1.236 local terms energy: -139.229928 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -35.062 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -461.169311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.169311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.826184 (E_RNA) where: Base-Base interactions energy: -330.311 where: short stacking energy: -133.859 Base-Backbone interact. energy: -0.211 local terms energy: -131.304491 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -37.617 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: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -470.155036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.155036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.920276 (E_RNA) where: Base-Base interactions energy: -335.403 where: short stacking energy: -137.888 Base-Backbone interact. energy: -0.726 local terms energy: -134.790945 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -455.183248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.183248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.560516 (E_RNA) where: Base-Base interactions energy: -326.881 where: short stacking energy: -126.455 Base-Backbone interact. energy: 3.595 local terms energy: -132.274338 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -37.772 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: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -553.417251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.417251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.592992 (E_RNA) where: Base-Base interactions energy: -384.469 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.018 local terms energy: -169.106175 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -48.031 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: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -547.476348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.476348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.153255 (E_RNA) where: Base-Base interactions energy: -377.007 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.095 local terms energy: -171.051182 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -522.183382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.183382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.629521 (E_RNA) where: Base-Base interactions energy: -379.414 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.085 local terms energy: -143.129973 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -42.103 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: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -512.357786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.357786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.357786 (E_RNA) where: Base-Base interactions energy: -366.514 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.085 local terms energy: -145.758775 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -509.438134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.438134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.497029 (E_RNA) where: Base-Base interactions energy: -351.979 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.304 local terms energy: -157.214437 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -40.982 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: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -476.417685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.417685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.748845 (E_RNA) where: Base-Base interactions energy: -338.468 where: short stacking energy: -135.923 Base-Backbone interact. energy: -0.797 local terms energy: -137.484146 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -484.682208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.682208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.745797 (E_RNA) where: Base-Base interactions energy: -348.724 where: short stacking energy: -147.020 Base-Backbone interact. energy: 0.217 local terms energy: -136.238650 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.064 (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: 135 Temperature: 1.250000 Total energy: -475.601727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.601727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.099856 (E_RNA) where: Base-Base interactions energy: -331.546 where: short stacking energy: -142.457 Base-Backbone interact. energy: 0.220 local terms energy: -144.773526 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -42.560 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: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -463.984212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.984212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.291491 (E_RNA) where: Base-Base interactions energy: -334.803 where: short stacking energy: -137.658 Base-Backbone interact. energy: -0.195 local terms energy: -129.293818 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -37.386 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: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -451.623128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.623128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.053502 (E_RNA) where: Base-Base interactions energy: -321.226 where: short stacking energy: -128.040 Base-Backbone interact. energy: -0.210 local terms energy: -130.618118 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -35.322 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: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -552.465956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.465956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.736586 (E_RNA) where: Base-Base interactions energy: -390.852 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.039 local terms energy: -161.844812 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -46.057 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -537.682339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.682339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.975560 (E_RNA) where: Base-Base interactions energy: -374.705 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.283 local terms energy: -162.987140 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -47.304 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: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -526.576478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.576478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.809372 (E_RNA) where: Base-Base interactions energy: -363.306 where: short stacking energy: -149.000 Base-Backbone interact. energy: -0.035 local terms energy: -163.468249 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -43.157 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: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -517.354230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.354230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.579112 (E_RNA) where: Base-Base interactions energy: -370.728 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.246 local terms energy: -146.605887 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -40.943 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: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -523.355703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.355703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.788963 (E_RNA) where: Base-Base interactions energy: -381.444 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.010 local terms energy: -142.334842 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -44.050 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: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -486.738396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.738396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.957807 (E_RNA) where: Base-Base interactions energy: -354.292 where: short stacking energy: -145.327 Base-Backbone interact. energy: -0.295 local terms energy: -132.370428 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -42.152 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: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -488.982545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.982545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.164007 (E_RNA) where: Base-Base interactions energy: -345.140 where: short stacking energy: -142.852 Base-Backbone interact. energy: -0.062 local terms energy: -143.962577 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -43.319 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: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -469.812964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.812964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.136841 (E_RNA) where: Base-Base interactions energy: -323.564 where: short stacking energy: -128.012 Base-Backbone interact. energy: -0.275 local terms energy: -146.297945 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -39.069 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: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -453.528945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.528945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.041192 (E_RNA) where: Base-Base interactions energy: -318.121 where: short stacking energy: -126.048 Base-Backbone interact. energy: -0.366 local terms energy: -135.554340 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -461.486193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.486193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.981276 (E_RNA) where: Base-Base interactions energy: -319.450 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.296 local terms energy: -142.234491 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -38.857 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: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -549.182095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.182095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.500869 (E_RNA) where: Base-Base interactions energy: -382.093 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.085 local terms energy: -167.322643 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -44.697 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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -532.199204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.199204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.634308 (E_RNA) where: Base-Base interactions energy: -374.586 where: short stacking energy: -161.489 Base-Backbone interact. energy: 2.513 local terms energy: -160.561586 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -40.362 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: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -521.962681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.962681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.216084 (E_RNA) where: Base-Base interactions energy: -361.028 where: short stacking energy: -152.409 Base-Backbone interact. energy: 0.500 local terms energy: -161.687507 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -490.740859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.740859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.956256 (E_RNA) where: Base-Base interactions energy: -345.994 where: short stacking energy: -136.323 Base-Backbone interact. energy: -0.350 local terms energy: -144.612277 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -516.845851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.845851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.006900 (E_RNA) where: Base-Base interactions energy: -363.197 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.032 local terms energy: -153.777639 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -43.535 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: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -485.287076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.287076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.723588 (E_RNA) where: Base-Base interactions energy: -334.995 where: short stacking energy: -138.855 Base-Backbone interact. energy: -0.239 local terms energy: -150.488763 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -484.995418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.995418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.287889 (E_RNA) where: Base-Base interactions energy: -344.625 where: short stacking energy: -141.425 Base-Backbone interact. energy: -0.698 local terms energy: -139.964866 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -32.790 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: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -464.701341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.701341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.861163 (E_RNA) where: Base-Base interactions energy: -331.666 where: short stacking energy: -133.515 Base-Backbone interact. energy: -0.012 local terms energy: -133.183505 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -35.379 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -456.869467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.869467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.364743 (E_RNA) where: Base-Base interactions energy: -321.685 where: short stacking energy: -127.817 Base-Backbone interact. energy: 1.753 local terms energy: -137.432330 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -456.352941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.352941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.223793 (E_RNA) where: Base-Base interactions energy: -333.277 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.063 local terms energy: -123.883166 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -534.036818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.036818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.640468 (E_RNA) where: Base-Base interactions energy: -365.593 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.690 local terms energy: -168.356724 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -46.460 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: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -533.802297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.802297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.238565 (E_RNA) where: Base-Base interactions energy: -364.967 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.183 local terms energy: -169.088660 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -43.305 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: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -521.220969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.220969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.429083 (E_RNA) where: Base-Base interactions energy: -368.733 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.034 local terms energy: -152.662920 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -47.531 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: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -506.938609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.938609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.996932 (E_RNA) where: Base-Base interactions energy: -351.945 where: short stacking energy: -140.830 Base-Backbone interact. energy: -0.184 local terms energy: -154.868277 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -40.369 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: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -518.732969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.732969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.066330 (E_RNA) where: Base-Base interactions energy: -367.382 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.325 local terms energy: -151.359414 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -45.626 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: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -493.320230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.320230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.406728 (E_RNA) where: Base-Base interactions energy: -346.498 where: short stacking energy: -149.158 Base-Backbone interact. energy: -0.828 local terms energy: -146.081185 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -41.522 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: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -474.715882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.715882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.930808 (E_RNA) where: Base-Base interactions energy: -336.491 where: short stacking energy: -129.287 Base-Backbone interact. energy: -0.088 local terms energy: -138.351964 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -477.233181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.233181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.465800 (E_RNA) where: Base-Base interactions energy: -336.010 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.101 local terms energy: -141.354701 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -42.335 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -459.444022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.444022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.922898 (E_RNA) where: Base-Base interactions energy: -321.184 where: short stacking energy: -136.229 Base-Backbone interact. energy: -0.005 local terms energy: -138.734004 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -461.856919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.856919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.281055 (E_RNA) where: Base-Base interactions energy: -323.465 where: short stacking energy: -133.808 Base-Backbone interact. energy: -1.337 local terms energy: -137.479058 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -549.357614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.357614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.495435 (E_RNA) where: Base-Base interactions energy: -378.039 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.947 local terms energy: -170.508982 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -46.719 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: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -536.778159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.778159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.024363 (E_RNA) where: Base-Base interactions energy: -374.075 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.925 local terms energy: -162.024249 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -44.886 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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -529.074658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.074658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.346208 (E_RNA) where: Base-Base interactions energy: -369.893 where: short stacking energy: -142.397 Base-Backbone interact. energy: 0.889 local terms energy: -160.342262 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -40.195 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: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -517.589178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.589178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.881066 (E_RNA) where: Base-Base interactions energy: -359.959 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.132 local terms energy: -157.790485 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -39.583 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: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -496.772538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.772538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.928045 (E_RNA) where: Base-Base interactions energy: -348.240 where: short stacking energy: -129.802 Base-Backbone interact. energy: -0.132 local terms energy: -148.556634 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -36.635 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -489.621493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.621493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.951442 (E_RNA) where: Base-Base interactions energy: -345.391 where: short stacking energy: -142.187 Base-Backbone interact. energy: -0.507 local terms energy: -144.053527 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -37.176 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: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -475.315789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.315789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.681795 (E_RNA) where: Base-Base interactions energy: -336.775 where: short stacking energy: -128.543 Base-Backbone interact. energy: -0.898 local terms energy: -138.009668 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -34.519 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: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -481.370257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.370257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.899489 (E_RNA) where: Base-Base interactions energy: -342.920 where: short stacking energy: -153.976 Base-Backbone interact. energy: -0.328 local terms energy: -138.652137 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -476.738750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.738750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.430669 (E_RNA) where: Base-Base interactions energy: -336.783 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.117 local terms energy: -140.530284 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -452.664332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.664332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.283064 (E_RNA) where: Base-Base interactions energy: -322.958 where: short stacking energy: -123.607 Base-Backbone interact. energy: -0.292 local terms energy: -130.033159 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -30.558 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: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -553.165595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.165595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.235990 (E_RNA) where: Base-Base interactions energy: -381.333 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.525 local terms energy: -171.378597 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -47.045 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: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -530.851585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.851585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.327612 (E_RNA) where: Base-Base interactions energy: -367.097 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.602 local terms energy: -163.629278 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -44.415 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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -533.546777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.546777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.667161 (E_RNA) where: Base-Base interactions energy: -374.845 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.014 local terms energy: -158.808342 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -44.287 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: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -521.749084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.749084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.928573 (E_RNA) where: Base-Base interactions energy: -363.543 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.001 local terms energy: -158.385040 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -44.515 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: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -499.362553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.362553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.495489 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -146.759 Base-Backbone interact. energy: -0.109 local terms energy: -143.173940 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -42.766 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: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -474.503779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.503779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.696318 (E_RNA) where: Base-Base interactions energy: -332.392 where: short stacking energy: -132.385 Base-Backbone interact. energy: -0.011 local terms energy: -142.293081 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -35.716 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: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -493.670588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.670588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.882642 (E_RNA) where: Base-Base interactions energy: -359.307 where: short stacking energy: -148.320 Base-Backbone interact. energy: 1.140 local terms energy: -135.715322 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -40.769 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: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -480.629218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.629218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.956661 (E_RNA) where: Base-Base interactions energy: -338.668 where: short stacking energy: -151.657 Base-Backbone interact. energy: -0.171 local terms energy: -142.118471 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -473.734649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.734649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.912937 (E_RNA) where: Base-Base interactions energy: -341.379 where: short stacking energy: -141.316 Base-Backbone interact. energy: -0.134 local terms energy: -132.400159 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -39.260 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: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -463.147912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.147912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.368189 (E_RNA) where: Base-Base interactions energy: -319.804 where: short stacking energy: -125.643 Base-Backbone interact. energy: -0.374 local terms energy: -143.190310 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -36.517 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: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -556.080960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.080960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.340306 (E_RNA) where: Base-Base interactions energy: -389.357 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.414 local terms energy: -166.569545 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -45.386 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: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -539.255829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.255829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.576660 (E_RNA) where: Base-Base interactions energy: -378.258 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.694 local terms energy: -160.624520 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -45.897 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: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -519.554047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.554047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.689526 (E_RNA) where: Base-Base interactions energy: -367.259 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.201 local terms energy: -152.229160 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -46.964 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: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -508.320086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.320086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.604638 (E_RNA) where: Base-Base interactions energy: -353.577 where: short stacking energy: -145.478 Base-Backbone interact. energy: -0.356 local terms energy: -154.671369 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -41.573 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: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -518.433319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.433319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.438944 (E_RNA) where: Base-Base interactions energy: -364.547 where: short stacking energy: -149.902 Base-Backbone interact. energy: -0.125 local terms energy: -153.766732 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -498.542469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.542469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.789781 (E_RNA) where: Base-Base interactions energy: -350.089 where: short stacking energy: -144.219 Base-Backbone interact. energy: -0.023 local terms energy: -148.678708 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -41.434 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: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -476.399067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.399067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.713235 (E_RNA) where: Base-Base interactions energy: -352.193 where: short stacking energy: -144.096 Base-Backbone interact. energy: -0.246 local terms energy: -124.273849 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -40.867 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: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -483.836403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.836403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.042614 (E_RNA) where: Base-Base interactions energy: -346.666 where: short stacking energy: -143.885 Base-Backbone interact. energy: -0.106 local terms energy: -137.270537 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -33.687 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -470.724010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.724010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.130441 (E_RNA) where: Base-Base interactions energy: -323.932 where: short stacking energy: -132.344 Base-Backbone interact. energy: -0.463 local terms energy: -146.735986 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -38.956 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: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -450.047779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.047779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.753520 (E_RNA) where: Base-Base interactions energy: -324.498 where: short stacking energy: -125.993 Base-Backbone interact. energy: -0.165 local terms energy: -126.090395 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -33.722 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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -548.485017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.485017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.672724 (E_RNA) where: Base-Base interactions energy: -382.491 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.003 local terms energy: -166.179262 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -46.872 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: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -543.683294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.683294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.698346 (E_RNA) where: Base-Base interactions energy: -379.866 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.033 local terms energy: -163.799920 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -47.902 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: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -538.648209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.648209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.975750 (E_RNA) where: Base-Base interactions energy: -378.267 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.485 local terms energy: -160.224251 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -45.966 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: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -514.466865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.466865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.671887 (E_RNA) where: Base-Base interactions energy: -361.543 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.180 local terms energy: -152.949198 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -39.311 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: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -499.115369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.115369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.505221 (E_RNA) where: Base-Base interactions energy: -356.281 where: short stacking energy: -142.237 Base-Backbone interact. energy: -0.130 local terms energy: -143.093888 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -35.183 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: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -491.645437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.645437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.020968 (E_RNA) where: Base-Base interactions energy: -353.395 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.163 local terms energy: -138.463071 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -47.251 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: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -477.207942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.207942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.646609 (E_RNA) where: Base-Base interactions energy: -340.162 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.214 local terms energy: -137.270743 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -33.731 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: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -480.292606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.292606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.708584 (E_RNA) where: Base-Base interactions energy: -341.999 where: short stacking energy: -136.821 Base-Backbone interact. energy: 4.193 local terms energy: -142.902604 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -464.686413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.686413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.221715 (E_RNA) where: Base-Base interactions energy: -339.953 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.442 local terms energy: -124.826319 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -39.683 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: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -443.375520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.375520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.783917 (E_RNA) where: Base-Base interactions energy: -315.884 where: short stacking energy: -117.252 Base-Backbone interact. energy: 0.617 local terms energy: -128.516881 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -30.919 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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -543.116173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.116173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.124639 (E_RNA) where: Base-Base interactions energy: -385.471 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.074 local terms energy: -157.579045 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -46.591 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: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -549.470091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.470091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.559376 (E_RNA) where: Base-Base interactions energy: -384.607 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.522 local terms energy: -164.430166 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -46.833 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: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -519.274035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.274035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.375027 (E_RNA) where: Base-Base interactions energy: -361.148 where: short stacking energy: -156.206 Base-Backbone interact. energy: 1.072 local terms energy: -159.298547 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -511.220833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.220833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.414507 (E_RNA) where: Base-Base interactions energy: -368.866 where: short stacking energy: -153.580 Base-Backbone interact. energy: -0.384 local terms energy: -142.165235 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -39.891 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: 143 Temperature: 1.100000 Total energy: -506.677492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.677492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.919732 (E_RNA) where: Base-Base interactions energy: -367.492 where: short stacking energy: -146.574 Base-Backbone interact. energy: -1.229 local terms energy: -138.198716 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -40.636 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: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -489.671473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.671473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.841382 (E_RNA) where: Base-Base interactions energy: -344.854 where: short stacking energy: -144.165 Base-Backbone interact. energy: -0.171 local terms energy: -144.816322 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -500.286316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.286316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.721745 (E_RNA) where: Base-Base interactions energy: -346.470 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.073 local terms energy: -154.178187 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -46.225 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: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -474.678432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.678432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.975806 (E_RNA) where: Base-Base interactions energy: -326.336 where: short stacking energy: -136.527 Base-Backbone interact. energy: -0.621 local terms energy: -148.018131 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -40.411 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: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -455.324586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.324586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.567916 (E_RNA) where: Base-Base interactions energy: -327.946 where: short stacking energy: -131.077 Base-Backbone interact. energy: -0.575 local terms energy: -127.046565 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -35.610 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: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -449.592250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.592250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.328372 (E_RNA) where: Base-Base interactions energy: -324.026 where: short stacking energy: -129.590 Base-Backbone interact. energy: -0.415 local terms energy: -125.887128 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -36.009 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: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -554.372580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.372580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.445708 (E_RNA) where: Base-Base interactions energy: -386.892 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.183 local terms energy: -167.371385 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -47.524 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: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -536.507990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.507990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.744895 (E_RNA) where: Base-Base interactions energy: -376.188 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.033 local terms energy: -160.523631 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -46.294 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: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -530.252202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.252202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.298114 (E_RNA) where: Base-Base interactions energy: -372.565 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.145 local terms energy: -157.588832 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -47.486 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: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -517.809507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.809507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.150012 (E_RNA) where: Base-Base interactions energy: -373.732 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.200 local terms energy: -144.218262 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -47.120 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: 144 Temperature: 1.100000 Total energy: -501.168394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.168394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.553141 (E_RNA) where: Base-Base interactions energy: -356.477 where: short stacking energy: -135.439 Base-Backbone interact. energy: -0.503 local terms energy: -144.572857 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -35.137 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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -506.386576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.386576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.460989 (E_RNA) where: Base-Base interactions energy: -354.229 where: short stacking energy: -152.407 Base-Backbone interact. energy: 2.284 local terms energy: -154.516135 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -43.063 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: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -495.313346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.313346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.364565 (E_RNA) where: Base-Base interactions energy: -347.637 where: short stacking energy: -146.530 Base-Backbone interact. energy: -0.582 local terms energy: -147.145410 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -476.320273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.320273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.587882 (E_RNA) where: Base-Base interactions energy: -336.918 where: short stacking energy: -135.114 Base-Backbone interact. energy: 0.685 local terms energy: -140.355008 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -466.325960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.325960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.560202 (E_RNA) where: Base-Base interactions energy: -338.715 where: short stacking energy: -138.918 Base-Backbone interact. energy: -0.858 local terms energy: -126.987087 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -32.655 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: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -457.263435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.263435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.775560 (E_RNA) where: Base-Base interactions energy: -325.206 where: short stacking energy: -132.049 Base-Backbone interact. energy: -0.652 local terms energy: -131.917565 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -38.417 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: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -547.829331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.829331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.923128 (E_RNA) where: Base-Base interactions energy: -378.866 where: short stacking energy: -163.233 Base-Backbone interact. energy: 0.128 local terms energy: -169.185255 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -45.724 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: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -549.918898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.918898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.290014 (E_RNA) where: Base-Base interactions energy: -387.475 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.142 local terms energy: -162.672827 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -48.412 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -523.340201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.340201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.925845 (E_RNA) where: Base-Base interactions energy: -362.880 where: short stacking energy: -154.197 Base-Backbone interact. energy: -0.257 local terms energy: -160.789205 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -521.615221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.615221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.967455 (E_RNA) where: Base-Base interactions energy: -378.367 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.352 local terms energy: -143.248953 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -38.720 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: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -499.115923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.115923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.737492 (E_RNA) where: Base-Base interactions energy: -348.830 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.097 local terms energy: -150.810727 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -513.961054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.961054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.430973 (E_RNA) where: Base-Base interactions energy: -355.527 where: short stacking energy: -151.835 Base-Backbone interact. energy: 0.225 local terms energy: -159.129384 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -488.734132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.734132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.048241 (E_RNA) where: Base-Base interactions energy: -338.790 where: short stacking energy: -135.942 Base-Backbone interact. energy: -0.216 local terms energy: -150.042936 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -39.304 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: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -473.286566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.286566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.881479 (E_RNA) where: Base-Base interactions energy: -338.924 where: short stacking energy: -139.287 Base-Backbone interact. energy: -1.794 local terms energy: -133.163327 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -455.803325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.803325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.545450 (E_RNA) where: Base-Base interactions energy: -319.499 where: short stacking energy: -126.154 Base-Backbone interact. energy: -0.213 local terms energy: -136.833473 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -449.561783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.561783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.841612 (E_RNA) where: Base-Base interactions energy: -328.092 where: short stacking energy: -116.668 Base-Backbone interact. energy: -0.117 local terms energy: -121.632739 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -27.910 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: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -548.102637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.102637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.177777 (E_RNA) where: Base-Base interactions energy: -376.812 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.002 local terms energy: -171.364346 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -42.831 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: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -535.315225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.315225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.683257 (E_RNA) where: Base-Base interactions energy: -366.713 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.984 local terms energy: -167.986757 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -47.405 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: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -533.876713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.876713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.078626 (E_RNA) where: Base-Base interactions energy: -375.347 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.792 local terms energy: -157.939013 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -43.049 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: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -525.165054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.165054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.559038 (E_RNA) where: Base-Base interactions energy: -364.805 where: short stacking energy: -144.131 Base-Backbone interact. energy: -0.489 local terms energy: -160.265220 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -515.960935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.960935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.158331 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.293 local terms energy: -150.300150 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -43.039 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: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -490.495655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.495655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.673705 (E_RNA) where: Base-Base interactions energy: -347.099 where: short stacking energy: -135.866 Base-Backbone interact. energy: 1.430 local terms energy: -145.005011 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -39.185 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: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -479.835179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.835179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.862036 (E_RNA) where: Base-Base interactions energy: -340.040 where: short stacking energy: -132.909 Base-Backbone interact. energy: -0.243 local terms energy: -139.578489 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.027 (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: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -489.128695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.128695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.042584 (E_RNA) where: Base-Base interactions energy: -340.050 where: short stacking energy: -142.382 Base-Backbone interact. energy: 0.749 local terms energy: -150.741651 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -467.533449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.533449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.898406 (E_RNA) where: Base-Base interactions energy: -335.559 where: short stacking energy: -130.491 Base-Backbone interact. energy: -0.303 local terms energy: -132.036339 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -37.549 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: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -448.420508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.420508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.665481 (E_RNA) where: Base-Base interactions energy: -324.292 where: short stacking energy: -126.359 Base-Backbone interact. energy: -0.042 local terms energy: -124.330764 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -33.625 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: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -560.906843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.906843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.973455 (E_RNA) where: Base-Base interactions energy: -392.831 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.183 local terms energy: -167.959109 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -46.592 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: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -536.857790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.857790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.004904 (E_RNA) where: Base-Base interactions energy: -378.865 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.142 local terms energy: -157.998198 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.033 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -526.789645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.789645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.805435 (E_RNA) where: Base-Base interactions energy: -368.359 where: short stacking energy: -146.533 Base-Backbone interact. energy: -0.249 local terms energy: -158.197565 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.016 (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: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -516.080781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.080781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.667842 (E_RNA) where: Base-Base interactions energy: -360.947 where: short stacking energy: -143.866 Base-Backbone interact. energy: 2.213 local terms energy: -157.933764 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -512.025903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.025903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.249865 (E_RNA) where: Base-Base interactions energy: -362.127 where: short stacking energy: -151.284 Base-Backbone interact. energy: 0.452 local terms energy: -150.574269 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -42.367 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -515.645021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.645021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.157918 (E_RNA) where: Base-Base interactions energy: -358.414 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.126 local terms energy: -157.617728 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -47.238 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: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -475.191001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.191001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.587511 (E_RNA) where: Base-Base interactions energy: -344.190 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.212 local terms energy: -131.184965 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -460.477712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.477712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.030665 (E_RNA) where: Base-Base interactions energy: -331.253 where: short stacking energy: -130.222 Base-Backbone interact. energy: -0.049 local terms energy: -129.728849 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -482.887473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.887473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.357561 (E_RNA) where: Base-Base interactions energy: -340.345 where: short stacking energy: -136.379 Base-Backbone interact. energy: -1.308 local terms energy: -141.704579 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -44.696 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: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -463.470331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.470331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.634923 (E_RNA) where: Base-Base interactions energy: -331.166 where: short stacking energy: -132.030 Base-Backbone interact. energy: -0.181 local terms energy: -132.287860 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -38.714 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -550.465917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.465917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.790603 (E_RNA) where: Base-Base interactions energy: -378.799 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.030 local terms energy: -171.961990 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -49.339 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: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -536.919146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.919146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.212810 (E_RNA) where: Base-Base interactions energy: -370.898 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.490 local terms energy: -165.824054 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -542.166503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.166503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.313011 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.348 local terms energy: -156.802576 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -42.710 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: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -539.262557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.262557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.876480 (E_RNA) where: Base-Base interactions energy: -375.447 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.596 local terms energy: -163.833853 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -47.544 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: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -502.873977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.873977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.088067 (E_RNA) where: Base-Base interactions energy: -354.480 where: short stacking energy: -148.740 Base-Backbone interact. energy: 1.563 local terms energy: -150.171435 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -39.644 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: 148 Temperature: 1.150000 Total energy: -502.125809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.125809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.469027 (E_RNA) where: Base-Base interactions energy: -361.263 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.521 local terms energy: -140.685086 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -47.130 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: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -474.453086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.453086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.926627 (E_RNA) where: Base-Base interactions energy: -344.510 where: short stacking energy: -144.674 Base-Backbone interact. energy: -0.304 local terms energy: -130.112785 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -468.091981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.091981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.335790 (E_RNA) where: Base-Base interactions energy: -339.702 where: short stacking energy: -136.198 Base-Backbone interact. energy: -0.453 local terms energy: -128.180940 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -476.864647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.864647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.189540 (E_RNA) where: Base-Base interactions energy: -342.086 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.610 local terms energy: -134.493946 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -40.269 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: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -461.898460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.898460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.004592 (E_RNA) where: Base-Base interactions energy: -331.143 where: short stacking energy: -131.710 Base-Backbone interact. energy: -0.243 local terms energy: -130.618008 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -34.490 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: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -548.049460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.049460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.237855 (E_RNA) where: Base-Base interactions energy: -379.441 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.085 local terms energy: -168.711879 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -50.902 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -539.788329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.788329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.855240 (E_RNA) where: Base-Base interactions energy: -386.754 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.659 local terms energy: -152.442424 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -46.036 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: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -535.452142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.452142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.662942 (E_RNA) where: Base-Base interactions energy: -373.392 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.283 local terms energy: -161.987742 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -505.304889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.304889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.448678 (E_RNA) where: Base-Base interactions energy: -353.724 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.290 local terms energy: -151.434493 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -40.482 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: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -509.437535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.437535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.541514 (E_RNA) where: Base-Base interactions energy: -366.956 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.009 local terms energy: -142.577389 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -42.700 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: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -505.322331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.322331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.954839 (E_RNA) where: Base-Base interactions energy: -353.726 where: short stacking energy: -156.648 Base-Backbone interact. energy: -0.006 local terms energy: -152.222721 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -480.568892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.568892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.973895 (E_RNA) where: Base-Base interactions energy: -344.023 where: short stacking energy: -136.219 Base-Backbone interact. energy: -0.822 local terms energy: -136.128814 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -479.582593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.582593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.076837 (E_RNA) where: Base-Base interactions energy: -344.079 where: short stacking energy: -141.555 Base-Backbone interact. energy: -0.024 local terms energy: -135.973244 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -464.823585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.823585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.162049 (E_RNA) where: Base-Base interactions energy: -328.105 where: short stacking energy: -125.473 Base-Backbone interact. energy: -0.175 local terms energy: -136.881839 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -32.216 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: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -443.296329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.296329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.812532 (E_RNA) where: Base-Base interactions energy: -325.567 where: short stacking energy: -129.316 Base-Backbone interact. energy: -0.927 local terms energy: -117.318451 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -36.035 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: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -548.655616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.655616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.930189 (E_RNA) where: Base-Base interactions energy: -380.544 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.347 local terms energy: -168.039157 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -553.684069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.684069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.760140 (E_RNA) where: Base-Base interactions energy: -385.690 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.227 local terms energy: -167.843580 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -48.113 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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -538.683194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.683194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.699839 (E_RNA) where: Base-Base interactions energy: -372.846 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.788 local terms energy: -165.065741 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.017 (S_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: 1.050000 Total energy: -531.421356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.421356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.600749 (E_RNA) where: Base-Base interactions energy: -372.829 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.530 local terms energy: -158.242237 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -47.334 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: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -502.309898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.309898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.492120 (E_RNA) where: Base-Base interactions energy: -350.573 where: short stacking energy: -147.078 Base-Backbone interact. energy: -0.680 local terms energy: -151.239472 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -42.278 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: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -479.236921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.236921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.757510 (E_RNA) where: Base-Base interactions energy: -334.741 where: short stacking energy: -139.953 Base-Backbone interact. energy: -0.415 local terms energy: -144.600986 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -36.641 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: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -502.362851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.362851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.487039 (E_RNA) where: Base-Base interactions energy: -353.204 where: short stacking energy: -142.748 Base-Backbone interact. energy: -0.126 local terms energy: -149.156264 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -37.916 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: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -486.948490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.948490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.393130 (E_RNA) where: Base-Base interactions energy: -347.341 where: short stacking energy: -141.288 Base-Backbone interact. energy: -0.331 local terms energy: -139.720860 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -41.607 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: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -454.835307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.835307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.118909 (E_RNA) where: Base-Base interactions energy: -330.545 where: short stacking energy: -127.310 Base-Backbone interact. energy: -0.418 local terms energy: -124.155785 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -35.142 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: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -455.623267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.623267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.844929 (E_RNA) where: Base-Base interactions energy: -326.729 where: short stacking energy: -125.597 Base-Backbone interact. energy: -0.479 local terms energy: -128.636653 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -36.617 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: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -541.784536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.784536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.998799 (E_RNA) where: Base-Base interactions energy: -374.931 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.732 local terms energy: -166.335713 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -46.621 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: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -549.180554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.180554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.238470 (E_RNA) where: Base-Base interactions energy: -390.348 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.016 local terms energy: -158.874044 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -47.223 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: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -528.815715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.815715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.142756 (E_RNA) where: Base-Base interactions energy: -369.493 where: short stacking energy: -159.566 Base-Backbone interact. energy: 0.476 local terms energy: -160.125492 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -46.396 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: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -531.373785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.373785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.404727 (E_RNA) where: Base-Base interactions energy: -372.311 where: short stacking energy: -151.779 Base-Backbone interact. energy: 0.059 local terms energy: -159.152070 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -46.097 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: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -516.115371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.115371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.461716 (E_RNA) where: Base-Base interactions energy: -360.119 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.712 local terms energy: -155.630621 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -497.950940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.950940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.335707 (E_RNA) where: Base-Base interactions energy: -356.053 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.170 local terms energy: -142.112468 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -37.066 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: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -489.115851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.115851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.303095 (E_RNA) where: Base-Base interactions energy: -346.145 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.213 local terms energy: -142.945558 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -43.465 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: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -476.736199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.736199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.907455 (E_RNA) where: Base-Base interactions energy: -335.199 where: short stacking energy: -133.717 Base-Backbone interact. energy: -0.751 local terms energy: -140.957464 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -31.905 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: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -462.512017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.512017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.703673 (E_RNA) where: Base-Base interactions energy: -331.107 where: short stacking energy: -132.611 Base-Backbone interact. energy: -1.218 local terms energy: -130.378763 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -34.330 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: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -441.171479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.171479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.587017 (E_RNA) where: Base-Base interactions energy: -310.303 where: short stacking energy: -122.784 Base-Backbone interact. energy: -0.755 local terms energy: -130.528989 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -36.982 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: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -536.296345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.296345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.567104 (E_RNA) where: Base-Base interactions energy: -382.653 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.273 local terms energy: -153.640267 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -39.271 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: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -549.016874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.016874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.278037 (E_RNA) where: Base-Base interactions energy: -383.332 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.081 local terms energy: -165.865453 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -535.053504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.053504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.294650 (E_RNA) where: Base-Base interactions energy: -373.943 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.061 local terms energy: -161.291189 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -513.801851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.801851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.206843 (E_RNA) where: Base-Base interactions energy: -359.402 where: short stacking energy: -161.390 Base-Backbone interact. energy: 1.018 local terms energy: -155.822649 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -507.567798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.567798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.728883 (E_RNA) where: Base-Base interactions energy: -362.626 where: short stacking energy: -143.599 Base-Backbone interact. energy: -0.299 local terms energy: -144.804240 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -40.027 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: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -497.088053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.088053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.120817 (E_RNA) where: Base-Base interactions energy: -347.961 where: short stacking energy: -132.085 Base-Backbone interact. energy: -0.382 local terms energy: -148.777351 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -501.835876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.835876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.972019 (E_RNA) where: Base-Base interactions energy: -365.315 where: short stacking energy: -152.385 Base-Backbone interact. energy: -0.160 local terms energy: -136.497906 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -42.251 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: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -472.829861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.829861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.113808 (E_RNA) where: Base-Base interactions energy: -335.106 where: short stacking energy: -136.157 Base-Backbone interact. energy: -0.130 local terms energy: -137.877983 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -38.952 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -448.402790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.402790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.965418 (E_RNA) where: Base-Base interactions energy: -316.544 where: short stacking energy: -121.946 Base-Backbone interact. energy: -0.481 local terms energy: -131.941235 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -465.325727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.325727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.801484 (E_RNA) where: Base-Base interactions energy: -337.286 where: short stacking energy: -127.587 Base-Backbone interact. energy: -0.144 local terms energy: -128.371625 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -35.314 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: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -552.591817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.591817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.816498 (E_RNA) where: Base-Base interactions energy: -384.440 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.656 local terms energy: -167.720478 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -546.594140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.594140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.746100 (E_RNA) where: Base-Base interactions energy: -377.032 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.870 local terms energy: -168.843987 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -49.568 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: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -542.828761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.828761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.030489 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -166.367 Base-Backbone interact. energy: -1.185 local terms energy: -163.877518 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -48.549 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: 153 Temperature: 1.050000 Total energy: -511.651903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.651903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.167174 (E_RNA) where: Base-Base interactions energy: -356.883 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.297 local terms energy: -154.987269 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -43.060 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: 153 Temperature: 1.100000 Total energy: -523.346896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.346896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.511691 (E_RNA) where: Base-Base interactions energy: -363.574 where: short stacking energy: -145.800 Base-Backbone interact. energy: -0.037 local terms energy: -159.899920 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -508.977057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.977057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.458772 (E_RNA) where: Base-Base interactions energy: -371.472 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.345 local terms energy: -137.642335 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -42.545 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: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -482.158453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.158453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.503863 (E_RNA) where: Base-Base interactions energy: -348.030 where: short stacking energy: -147.452 Base-Backbone interact. energy: -0.317 local terms energy: -134.156879 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -40.455 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: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -473.623591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.623591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.119574 (E_RNA) where: Base-Base interactions energy: -349.150 where: short stacking energy: -134.251 Base-Backbone interact. energy: 1.102 local terms energy: -126.071500 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -460.969843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.969843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.495441 (E_RNA) where: Base-Base interactions energy: -326.062 where: short stacking energy: -128.476 Base-Backbone interact. energy: -0.731 local terms energy: -134.702536 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -450.564455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.564455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.734607 (E_RNA) where: Base-Base interactions energy: -322.258 where: short stacking energy: -126.179 Base-Backbone interact. energy: -0.593 local terms energy: -127.883712 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -33.457 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -557.251266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.251266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.300698 (E_RNA) where: Base-Base interactions energy: -396.582 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.083 local terms energy: -160.634875 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -45.269 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -544.010289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.010289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.094554 (E_RNA) where: Base-Base interactions energy: -379.853 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.749 local terms energy: -163.492041 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -47.004 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: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -520.787050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.787050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.971072 (E_RNA) where: Base-Base interactions energy: -366.819 where: short stacking energy: -150.151 Base-Backbone interact. energy: -1.215 local terms energy: -152.936842 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -520.995850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.995850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.621550 (E_RNA) where: Base-Base interactions energy: -363.919 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.059 local terms energy: -157.643651 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -47.419 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -509.801484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.801484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.157838 (E_RNA) where: Base-Base interactions energy: -359.149 where: short stacking energy: -140.968 Base-Backbone interact. energy: -0.394 local terms energy: -150.615205 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -36.141 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: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -492.186456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.186456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.274370 (E_RNA) where: Base-Base interactions energy: -354.713 where: short stacking energy: -138.877 Base-Backbone interact. energy: 0.167 local terms energy: -137.729004 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -36.513 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: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -495.472858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.472858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.720462 (E_RNA) where: Base-Base interactions energy: -346.334 where: short stacking energy: -139.747 Base-Backbone interact. energy: -0.120 local terms energy: -149.265998 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -41.941 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: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -461.082662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.082662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.229656 (E_RNA) where: Base-Base interactions energy: -321.143 where: short stacking energy: -132.642 Base-Backbone interact. energy: 0.584 local terms energy: -140.670526 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -36.452 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: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -451.847750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.847750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.214934 (E_RNA) where: Base-Base interactions energy: -320.160 where: short stacking energy: -133.810 Base-Backbone interact. energy: -1.134 local terms energy: -130.921250 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -39.981 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: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -441.842637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.842637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.055753 (E_RNA) where: Base-Base interactions energy: -318.407 where: short stacking energy: -117.874 Base-Backbone interact. energy: -0.072 local terms energy: -123.577404 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -29.449 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: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -555.819597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.819597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.044686 (E_RNA) where: Base-Base interactions energy: -388.726 where: short stacking energy: -165.133 Base-Backbone interact. energy: -1.093 local terms energy: -166.225709 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -46.671 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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -540.928288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.928288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.321110 (E_RNA) where: Base-Base interactions energy: -375.934 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.051 local terms energy: -165.335260 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -531.473794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.473794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.811891 (E_RNA) where: Base-Base interactions energy: -378.850 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.002 local terms energy: -152.959763 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -45.756 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: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -524.236275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.236275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.393175 (E_RNA) where: Base-Base interactions energy: -369.869 where: short stacking energy: -151.856 Base-Backbone interact. energy: -0.199 local terms energy: -154.325796 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -46.510 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -499.217323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.217323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.330010 (E_RNA) where: Base-Base interactions energy: -348.945 where: short stacking energy: -149.469 Base-Backbone interact. energy: -0.098 local terms energy: -150.286308 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -41.944 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: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -496.306134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.306134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.588311 (E_RNA) where: Base-Base interactions energy: -352.597 where: short stacking energy: -147.499 Base-Backbone interact. energy: 1.223 local terms energy: -145.214533 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -44.503 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: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -477.554268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.554268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.622832 (E_RNA) where: Base-Base interactions energy: -348.717 where: short stacking energy: -136.892 Base-Backbone interact. energy: -0.209 local terms energy: -128.696447 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -459.364997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.364997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.815814 (E_RNA) where: Base-Base interactions energy: -322.490 where: short stacking energy: -124.795 Base-Backbone interact. energy: -0.690 local terms energy: -136.636144 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -443.861556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.861556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.529596 (E_RNA) where: Base-Base interactions energy: -326.897 where: short stacking energy: -129.734 Base-Backbone interact. energy: -0.276 local terms energy: -117.356632 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -467.582997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.582997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.856445 (E_RNA) where: Base-Base interactions energy: -322.914 where: short stacking energy: -126.320 Base-Backbone interact. energy: 1.452 local terms energy: -146.394890 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -555.874009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.874009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.120042 (E_RNA) where: Base-Base interactions energy: -384.550 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.111 local terms energy: -171.458601 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -47.493 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -540.117100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.117100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.401466 (E_RNA) where: Base-Base interactions energy: -380.020 where: short stacking energy: -168.811 Base-Backbone interact. energy: 1.018 local terms energy: -161.399781 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -520.774753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.774753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.284323 (E_RNA) where: Base-Base interactions energy: -371.682 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.026 local terms energy: -149.576436 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -44.757 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: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -516.490897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.490897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.645369 (E_RNA) where: Base-Base interactions energy: -371.549 where: short stacking energy: -159.109 Base-Backbone interact. energy: 1.308 local terms energy: -146.404503 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -44.180 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: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -512.821443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.821443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.882243 (E_RNA) where: Base-Base interactions energy: -360.603 where: short stacking energy: -146.053 Base-Backbone interact. energy: 0.758 local terms energy: -153.036676 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -42.703 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: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -498.088972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.088972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.317026 (E_RNA) where: Base-Base interactions energy: -346.750 where: short stacking energy: -145.808 Base-Backbone interact. energy: -0.489 local terms energy: -151.077981 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -45.270 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: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -482.554286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.554286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.509372 (E_RNA) where: Base-Base interactions energy: -342.203 where: short stacking energy: -144.317 Base-Backbone interact. energy: 2.203 local terms energy: -143.509877 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -41.230 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: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -462.495550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.495550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.907837 (E_RNA) where: Base-Base interactions energy: -330.285 where: short stacking energy: -133.925 Base-Backbone interact. energy: -0.350 local terms energy: -132.272831 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -459.643990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.643990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.798787 (E_RNA) where: Base-Base interactions energy: -328.586 where: short stacking energy: -128.148 Base-Backbone interact. energy: 0.677 local terms energy: -131.890005 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -442.847696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.847696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.196054 (E_RNA) where: Base-Base interactions energy: -315.043 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.329 local terms energy: -127.824249 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -32.873 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: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -540.527799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.527799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.603010 (E_RNA) where: Base-Base interactions energy: -374.896 where: short stacking energy: -167.321 Base-Backbone interact. energy: 0.449 local terms energy: -166.155346 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -47.886 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: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -532.249593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.249593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.361871 (E_RNA) where: Base-Base interactions energy: -369.852 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.209 local terms energy: -162.300485 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -41.454 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: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -530.878313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.878313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.029734 (E_RNA) where: Base-Base interactions energy: -370.852 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.008 local terms energy: -160.169860 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -47.198 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: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -532.606946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.606946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.882545 (E_RNA) where: Base-Base interactions energy: -359.662 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.599 local terms energy: -172.621352 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -47.173 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: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -513.640451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.640451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.004615 (E_RNA) where: Base-Base interactions energy: -354.694 where: short stacking energy: -152.119 Base-Backbone interact. energy: -0.216 local terms energy: -159.094527 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -40.866 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: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -503.440268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.440268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.807907 (E_RNA) where: Base-Base interactions energy: -350.929 where: short stacking energy: -149.508 Base-Backbone interact. energy: -0.112 local terms energy: -152.766743 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -482.847955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.847955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.289839 (E_RNA) where: Base-Base interactions energy: -349.337 where: short stacking energy: -148.204 Base-Backbone interact. energy: 0.782 local terms energy: -134.734847 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -465.784118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.784118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.980744 (E_RNA) where: Base-Base interactions energy: -336.949 where: short stacking energy: -131.390 Base-Backbone interact. energy: -0.064 local terms energy: -128.968263 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -32.660 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: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -474.706045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.706045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.946078 (E_RNA) where: Base-Base interactions energy: -343.212 where: short stacking energy: -144.476 Base-Backbone interact. energy: -0.129 local terms energy: -131.604353 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -38.550 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: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -441.932006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.932006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.635377 (E_RNA) where: Base-Base interactions energy: -302.476 where: short stacking energy: -123.389 Base-Backbone interact. energy: -0.100 local terms energy: -140.058663 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -34.434 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: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -552.486292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.486292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.668680 (E_RNA) where: Base-Base interactions energy: -391.968 where: short stacking energy: -165.339 Base-Backbone interact. energy: -1.027 local terms energy: -159.673786 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -41.670 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -535.084530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.084530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.233969 (E_RNA) where: Base-Base interactions energy: -374.153 where: short stacking energy: -161.723 Base-Backbone interact. energy: 0.077 local terms energy: -161.158249 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -44.310 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: 158 Temperature: 1.000000 Total energy: -536.305186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.305186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.368063 (E_RNA) where: Base-Base interactions energy: -377.834 where: short stacking energy: -154.872 Base-Backbone interact. energy: 0.989 local terms energy: -159.522920 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -527.419202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.419202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.481175 (E_RNA) where: Base-Base interactions energy: -368.498 where: short stacking energy: -153.202 Base-Backbone interact. energy: 1.034 local terms energy: -160.016814 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -509.659063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.659063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.818710 (E_RNA) where: Base-Base interactions energy: -366.113 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.849 local terms energy: -142.856162 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -43.925 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: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -485.978043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.978043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.078800 (E_RNA) where: Base-Base interactions energy: -347.352 where: short stacking energy: -144.691 Base-Backbone interact. energy: -0.823 local terms energy: -137.904263 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -472.651790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.651790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.338070 (E_RNA) where: Base-Base interactions energy: -337.606 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.111 local terms energy: -135.620292 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -463.698858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.698858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.978480 (E_RNA) where: Base-Base interactions energy: -329.357 where: short stacking energy: -129.910 Base-Backbone interact. energy: -1.224 local terms energy: -133.397088 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -38.123 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: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -456.523877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.523877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.665527 (E_RNA) where: Base-Base interactions energy: -318.411 where: short stacking energy: -125.671 Base-Backbone interact. energy: -0.158 local terms energy: -138.096065 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -33.199 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: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -452.681079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.681079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.695502 (E_RNA) where: Base-Base interactions energy: -320.382 where: short stacking energy: -129.229 Base-Backbone interact. energy: 0.540 local terms energy: -133.852663 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -544.095236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.095236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.646387 (E_RNA) where: Base-Base interactions energy: -381.315 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.127 local terms energy: -163.204306 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -41.411 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -532.098623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.098623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.241796 (E_RNA) where: Base-Base interactions energy: -373.397 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.157 local terms energy: -158.687598 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -46.929 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: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -528.335854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.335854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.611271 (E_RNA) where: Base-Base interactions energy: -368.384 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.133 local terms energy: -160.094313 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -46.448 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: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -509.482304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.482304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.159763 (E_RNA) where: Base-Base interactions energy: -367.067 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.018 local terms energy: -143.074840 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -504.550961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.550961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.682682 (E_RNA) where: Base-Base interactions energy: -354.169 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.032 local terms energy: -150.481944 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -483.425926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.425926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.956930 (E_RNA) where: Base-Base interactions energy: -350.393 where: short stacking energy: -150.253 Base-Backbone interact. energy: 0.295 local terms energy: -133.859606 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -42.086 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: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -474.898465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.898465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.686082 (E_RNA) where: Base-Base interactions energy: -331.989 where: short stacking energy: -140.901 Base-Backbone interact. energy: -0.906 local terms energy: -142.791099 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -456.593231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.593231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.744955 (E_RNA) where: Base-Base interactions energy: -333.462 where: short stacking energy: -130.913 Base-Backbone interact. energy: -0.922 local terms energy: -122.360493 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -33.659 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -456.595493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.595493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.905876 (E_RNA) where: Base-Base interactions energy: -336.113 where: short stacking energy: -125.900 Base-Backbone interact. energy: -0.557 local terms energy: -120.236704 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -28.440 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: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -460.269787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.269787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.644687 (E_RNA) where: Base-Base interactions energy: -326.497 where: short stacking energy: -134.143 Base-Backbone interact. energy: -1.087 local terms energy: -133.060379 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -548.551165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.551165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577767 (E_RNA) where: Base-Base interactions energy: -377.257 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.740 local terms energy: -170.581209 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -543.334304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.334304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.547054 (E_RNA) where: Base-Base interactions energy: -376.392 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.105 local terms energy: -167.049846 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.315 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: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -528.709013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.709013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.907441 (E_RNA) where: Base-Base interactions energy: -370.771 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.089 local terms energy: -158.046751 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -45.272 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: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -515.757880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.757880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.873008 (E_RNA) where: Base-Base interactions energy: -360.817 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.228 local terms energy: -154.828483 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -37.694 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: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -498.837472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.837472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.519562 (E_RNA) where: Base-Base interactions energy: -344.929 where: short stacking energy: -149.574 Base-Backbone interact. energy: -0.683 local terms energy: -153.907650 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -510.241704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.241704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.336883 (E_RNA) where: Base-Base interactions energy: -355.253 where: short stacking energy: -148.292 Base-Backbone interact. energy: -0.078 local terms energy: -155.006125 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -39.151 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: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -477.300844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.300844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.898942 (E_RNA) where: Base-Base interactions energy: -340.272 where: short stacking energy: -140.582 Base-Backbone interact. energy: 0.007 local terms energy: -137.633756 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -461.062886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.062886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.424780 (E_RNA) where: Base-Base interactions energy: -327.321 where: short stacking energy: -130.037 Base-Backbone interact. energy: -0.210 local terms energy: -133.894508 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -33.860 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: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -452.660600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.660600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.878083 (E_RNA) where: Base-Base interactions energy: -330.177 where: short stacking energy: -128.768 Base-Backbone interact. energy: -0.305 local terms energy: -122.395820 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -32.713 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: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -455.371210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.371210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.722247 (E_RNA) where: Base-Base interactions energy: -319.779 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.224 local terms energy: -135.719976 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -31.296 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: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -551.201057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.201057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.421950 (E_RNA) where: Base-Base interactions energy: -385.120 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.063 local terms energy: -166.239533 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -47.050 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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -541.411591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.411591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.584162 (E_RNA) where: Base-Base interactions energy: -380.119 where: short stacking energy: -160.109 Base-Backbone interact. energy: 0.099 local terms energy: -161.563947 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -538.438419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.438419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.520971 (E_RNA) where: Base-Base interactions energy: -381.660 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.120 local terms energy: -156.740704 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -490.089575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.089575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.267868 (E_RNA) where: Base-Base interactions energy: -350.579 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.255 local terms energy: -139.434368 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -35.254 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: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -515.619520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.619520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.718124 (E_RNA) where: Base-Base interactions energy: -358.442 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.010 local terms energy: -157.265815 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -43.487 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: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -498.166159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.166159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.483291 (E_RNA) where: Base-Base interactions energy: -353.574 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.204 local terms energy: -144.705406 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -473.266274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.266274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.893701 (E_RNA) where: Base-Base interactions energy: -326.930 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.323 local terms energy: -146.639990 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -472.345642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.345642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.402567 (E_RNA) where: Base-Base interactions energy: -332.430 where: short stacking energy: -132.454 Base-Backbone interact. energy: -0.360 local terms energy: -139.611955 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -459.398354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.398354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.778348 (E_RNA) where: Base-Base interactions energy: -322.816 where: short stacking energy: -123.807 Base-Backbone interact. energy: -0.632 local terms energy: -136.330688 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -35.623 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: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -446.232713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.232713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.798619 (E_RNA) where: Base-Base interactions energy: -313.428 where: short stacking energy: -123.165 Base-Backbone interact. energy: -0.714 local terms energy: -132.656453 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -35.300 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: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -553.008235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.008235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.077435 (E_RNA) where: Base-Base interactions energy: -377.861 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.241 local terms energy: -174.974500 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -544.179831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.179831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.287274 (E_RNA) where: Base-Base interactions energy: -376.033 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.100 local terms energy: -168.154688 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.367 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: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -502.023779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.023779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.278910 (E_RNA) where: Base-Base interactions energy: -347.624 where: short stacking energy: -145.396 Base-Backbone interact. energy: -0.247 local terms energy: -154.408170 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -34.360 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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -526.315634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.315634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.334671 (E_RNA) where: Base-Base interactions energy: -372.973 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.722 local terms energy: -152.639703 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -488.639845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.639845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.047518 (E_RNA) where: Base-Base interactions energy: -346.031 where: short stacking energy: -143.421 Base-Backbone interact. energy: -1.410 local terms energy: -141.606966 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -38.491 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: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -491.360364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.360364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.778362 (E_RNA) where: Base-Base interactions energy: -343.500 where: short stacking energy: -140.503 Base-Backbone interact. energy: -1.042 local terms energy: -147.236942 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -40.883 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: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -474.616341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.616341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.801218 (E_RNA) where: Base-Base interactions energy: -336.465 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.077 local terms energy: -138.259336 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -43.469 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: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -472.462734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.462734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.044031 (E_RNA) where: Base-Base interactions energy: -330.558 where: short stacking energy: -132.535 Base-Backbone interact. energy: -0.178 local terms energy: -142.307482 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -35.913 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: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -451.054951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.054951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.391676 (E_RNA) where: Base-Base interactions energy: -327.572 where: short stacking energy: -130.812 Base-Backbone interact. energy: -0.074 local terms energy: -123.745553 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -38.760 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: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -458.117122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.117122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.396791 (E_RNA) where: Base-Base interactions energy: -329.349 where: short stacking energy: -136.727 Base-Backbone interact. energy: -0.619 local terms energy: -128.428635 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -34.168 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -550.286220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.286220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.364493 (E_RNA) where: Base-Base interactions energy: -389.158 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.176 local terms energy: -161.030357 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -540.491573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.491573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.594734 (E_RNA) where: Base-Base interactions energy: -381.762 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.296 local terms energy: -158.536170 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -45.083 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -507.338952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.338952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.784070 (E_RNA) where: Base-Base interactions energy: -356.598 where: short stacking energy: -149.256 Base-Backbone interact. energy: -0.768 local terms energy: -150.417980 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -39.025 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: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -507.944698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.944698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.132046 (E_RNA) where: Base-Base interactions energy: -357.576 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.037 local terms energy: -150.519066 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -39.804 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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -493.725034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.725034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.981761 (E_RNA) where: Base-Base interactions energy: -354.358 where: short stacking energy: -144.002 Base-Backbone interact. energy: -0.047 local terms energy: -139.577162 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -487.002435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.002435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.072044 (E_RNA) where: Base-Base interactions energy: -345.949 where: short stacking energy: -145.741 Base-Backbone interact. energy: 6.715 local terms energy: -147.838230 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -38.854 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: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -481.585236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.585236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.665280 (E_RNA) where: Base-Base interactions energy: -354.560 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.264 local terms energy: -126.842097 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -35.833 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: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -469.621129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.621129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.407380 (E_RNA) where: Base-Base interactions energy: -331.689 where: short stacking energy: -135.718 Base-Backbone interact. energy: -0.832 local terms energy: -137.886239 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -453.389096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.389096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.550453 (E_RNA) where: Base-Base interactions energy: -323.356 where: short stacking energy: -127.049 Base-Backbone interact. energy: -0.042 local terms energy: -130.152456 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -30.499 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: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -443.645690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.645690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.139707 (E_RNA) where: Base-Base interactions energy: -308.766 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.463 local terms energy: -134.910788 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -32.131 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: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -554.135993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.135993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.239756 (E_RNA) where: Base-Base interactions energy: -381.454 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.593 local terms energy: -172.193408 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -47.058 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: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -535.363859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.363859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.635093 (E_RNA) where: Base-Base interactions energy: -379.802 where: short stacking energy: -164.947 Base-Backbone interact. energy: -1.230 local terms energy: -154.602765 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -531.339769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.339769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.432271 (E_RNA) where: Base-Base interactions energy: -372.577 where: short stacking energy: -162.909 Base-Backbone interact. energy: 1.495 local terms energy: -160.350039 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -47.250 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: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -499.638813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.638813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.805180 (E_RNA) where: Base-Base interactions energy: -354.397 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.009 local terms energy: -145.398822 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -35.122 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: 164 Temperature: 1.100000 Total energy: -502.475606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.475606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.806114 (E_RNA) where: Base-Base interactions energy: -359.355 where: short stacking energy: -146.006 Base-Backbone interact. energy: -0.458 local terms energy: -142.992291 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -493.601857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.601857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.757514 (E_RNA) where: Base-Base interactions energy: -347.478 where: short stacking energy: -144.865 Base-Backbone interact. energy: -0.130 local terms energy: -146.149323 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -45.625 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: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -472.918574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.918574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.133798 (E_RNA) where: Base-Base interactions energy: -338.725 where: short stacking energy: -140.087 Base-Backbone interact. energy: -0.133 local terms energy: -134.275792 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -464.599817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.599817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.848626 (E_RNA) where: Base-Base interactions energy: -330.834 where: short stacking energy: -131.391 Base-Backbone interact. energy: -1.083 local terms energy: -132.931725 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -36.389 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: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -466.290480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.290480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.992570 (E_RNA) where: Base-Base interactions energy: -312.860 where: short stacking energy: -121.935 Base-Backbone interact. energy: -0.015 local terms energy: -154.117033 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -439.321452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.321452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.673475 (E_RNA) where: Base-Base interactions energy: -305.706 where: short stacking energy: -118.011 Base-Backbone interact. energy: -1.127 local terms energy: -132.841076 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -36.187 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: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -555.020747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.020747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.098896 (E_RNA) where: Base-Base interactions energy: -387.651 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.254 local terms energy: -167.194425 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -542.713225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.713225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.879308 (E_RNA) where: Base-Base interactions energy: -376.242 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.643 local terms energy: -165.993758 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -41.846 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: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -532.276020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.276020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.425155 (E_RNA) where: Base-Base interactions energy: -366.500 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.036 local terms energy: -165.889287 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -48.203 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -527.592535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.592535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.639762 (E_RNA) where: Base-Base interactions energy: -375.196 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.061 local terms energy: -152.383679 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -41.256 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: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -496.557171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.557171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.886659 (E_RNA) where: Base-Base interactions energy: -343.755 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.548 local terms energy: -152.583886 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -37.907 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: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -472.496095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.496095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.759919 (E_RNA) where: Base-Base interactions energy: -350.822 where: short stacking energy: -142.412 Base-Backbone interact. energy: 2.434 local terms energy: -124.371740 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -478.993455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.993455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.188271 (E_RNA) where: Base-Base interactions energy: -347.266 where: short stacking energy: -145.218 Base-Backbone interact. energy: -1.167 local terms energy: -130.755258 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -39.339 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: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -476.178511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.178511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.900224 (E_RNA) where: Base-Base interactions energy: -329.145 where: short stacking energy: -134.180 Base-Backbone interact. energy: 1.378 local terms energy: -149.133557 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -40.349 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: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -449.706417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.706417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.957096 (E_RNA) where: Base-Base interactions energy: -321.523 where: short stacking energy: -124.099 Base-Backbone interact. energy: 0.360 local terms energy: -128.794107 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -35.056 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: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -458.121091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.121091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.320938 (E_RNA) where: Base-Base interactions energy: -331.443 where: short stacking energy: -128.745 Base-Backbone interact. energy: 0.633 local terms energy: -127.511654 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -34.332 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: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -536.820743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.820743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.927429 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.049 local terms energy: -163.801200 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -47.504 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: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -547.770594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.770594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.098788 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.002 local terms energy: -170.490548 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -527.988167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.988167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.245814 (E_RNA) where: Base-Base interactions energy: -368.896 where: short stacking energy: -157.475 Base-Backbone interact. energy: -0.362 local terms energy: -158.987128 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -43.338 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: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -505.862629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.862629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.303787 (E_RNA) where: Base-Base interactions energy: -358.359 where: short stacking energy: -150.102 Base-Backbone interact. energy: -0.193 local terms energy: -147.751166 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -41.644 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: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -478.694554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.694554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.854062 (E_RNA) where: Base-Base interactions energy: -332.031 where: short stacking energy: -131.654 Base-Backbone interact. energy: -1.439 local terms energy: -145.383975 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -35.827 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: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -488.497419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.497419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.866418 (E_RNA) where: Base-Base interactions energy: -337.356 where: short stacking energy: -133.813 Base-Backbone interact. energy: -0.090 local terms energy: -151.420154 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -480.012459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.012459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.108629 (E_RNA) where: Base-Base interactions energy: -336.736 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.247 local terms energy: -143.126361 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.096 (S_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: 166 Temperature: 1.250000 Total energy: -477.056104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.056104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.131460 (E_RNA) where: Base-Base interactions energy: -331.125 where: short stacking energy: -133.654 Base-Backbone interact. energy: -0.403 local terms energy: -145.603265 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -30.900 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: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -462.661152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.661152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.807482 (E_RNA) where: Base-Base interactions energy: -332.116 where: short stacking energy: -129.841 Base-Backbone interact. energy: -0.264 local terms energy: -130.427528 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -30.347 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: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -435.320444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.320444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.696465 (E_RNA) where: Base-Base interactions energy: -313.336 where: short stacking energy: -121.482 Base-Backbone interact. energy: -0.266 local terms energy: -122.093605 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -29.952 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: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -545.066683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.066683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.287426 (E_RNA) where: Base-Base interactions energy: -378.658 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.034 local terms energy: -166.595284 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -46.828 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: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -538.110865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.110865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.420683 (E_RNA) where: Base-Base interactions energy: -375.838 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.103 local terms energy: -162.479368 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -538.308010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.308010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.455146 (E_RNA) where: Base-Base interactions energy: -380.296 where: short stacking energy: -165.651 Base-Backbone interact. energy: -1.316 local terms energy: -156.843128 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -45.565 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: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -499.269734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.269734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.459225 (E_RNA) where: Base-Base interactions energy: -350.999 where: short stacking energy: -139.323 Base-Backbone interact. energy: -0.650 local terms energy: -147.810150 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -488.411984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.411984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.613857 (E_RNA) where: Base-Base interactions energy: -349.185 where: short stacking energy: -144.786 Base-Backbone interact. energy: 0.673 local terms energy: -140.101757 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -41.054 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: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -496.049176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.049176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.264656 (E_RNA) where: Base-Base interactions energy: -359.655 where: short stacking energy: -151.535 Base-Backbone interact. energy: 2.086 local terms energy: -138.696019 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -475.091323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.091323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.140818 (E_RNA) where: Base-Base interactions energy: -338.686 where: short stacking energy: -133.512 Base-Backbone interact. energy: -0.609 local terms energy: -135.846274 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -33.984 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: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -469.497184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.497184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.892381 (E_RNA) where: Base-Base interactions energy: -342.549 where: short stacking energy: -132.987 Base-Backbone interact. energy: -0.226 local terms energy: -127.118131 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -35.165 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: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -489.185683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.185683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.283583 (E_RNA) where: Base-Base interactions energy: -353.620 where: short stacking energy: -137.342 Base-Backbone interact. energy: -1.034 local terms energy: -134.629041 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -444.832572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.832572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.484303 (E_RNA) where: Base-Base interactions energy: -321.241 where: short stacking energy: -125.593 Base-Backbone interact. energy: -0.419 local terms energy: -123.823813 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -550.040878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.040878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.136351 (E_RNA) where: Base-Base interactions energy: -380.265 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.088 local terms energy: -169.783167 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -45.234 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: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -553.308796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.308796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.407663 (E_RNA) where: Base-Base interactions energy: -385.618 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.254 local terms energy: -167.535918 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -48.250 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: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -536.941100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.941100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.252067 (E_RNA) where: Base-Base interactions energy: -383.427 where: short stacking energy: -154.754 Base-Backbone interact. energy: -3.139 local terms energy: -150.685161 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -47.159 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: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -508.562268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.562268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.844553 (E_RNA) where: Base-Base interactions energy: -362.262 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.331 local terms energy: -146.251510 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -40.922 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: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -524.698720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.698720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.908419 (E_RNA) where: Base-Base interactions energy: -364.738 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.062 local terms energy: -160.108098 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -44.217 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: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -481.165526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.165526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.295203 (E_RNA) where: Base-Base interactions energy: -345.767 where: short stacking energy: -137.258 Base-Backbone interact. energy: -0.631 local terms energy: -134.897065 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -37.856 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -482.257558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.257558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.600873 (E_RNA) where: Base-Base interactions energy: -332.647 where: short stacking energy: -140.216 Base-Backbone interact. energy: -0.400 local terms energy: -149.553992 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -463.705567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.705567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.935563 (E_RNA) where: Base-Base interactions energy: -336.290 where: short stacking energy: -133.426 Base-Backbone interact. energy: -0.171 local terms energy: -127.474815 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -35.164 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: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -456.141424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.141424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.204101 (E_RNA) where: Base-Base interactions energy: -329.107 where: short stacking energy: -130.581 Base-Backbone interact. energy: -1.106 local terms energy: -125.991066 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -446.815851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.815851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.988446 (E_RNA) where: Base-Base interactions energy: -328.886 where: short stacking energy: -124.604 Base-Backbone interact. energy: -0.114 local terms energy: -117.988284 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -37.109 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: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -543.152631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.152631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.289147 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.448 local terms energy: -161.940187 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -47.254 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: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -538.911353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.911353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.083056 (E_RNA) where: Base-Base interactions energy: -379.790 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.168 local terms energy: -159.125382 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -44.722 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -518.832779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.832779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.021522 (E_RNA) where: Base-Base interactions energy: -362.901 where: short stacking energy: -149.250 Base-Backbone interact. energy: 2.402 local terms energy: -158.522017 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -515.703950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.703950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.109728 (E_RNA) where: Base-Base interactions energy: -357.119 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.230 local terms energy: -158.760997 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -504.400666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.400666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.689298 (E_RNA) where: Base-Base interactions energy: -364.250 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.212 local terms energy: -140.226727 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -40.466 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: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -488.281761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.281761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.698521 (E_RNA) where: Base-Base interactions energy: -348.880 where: short stacking energy: -140.729 Base-Backbone interact. energy: -0.216 local terms energy: -139.603100 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -41.852 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -485.376400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.376400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.583273 (E_RNA) where: Base-Base interactions energy: -342.429 where: short stacking energy: -137.846 Base-Backbone interact. energy: -1.035 local terms energy: -142.119609 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -36.644 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: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -484.534560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.534560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.845940 (E_RNA) where: Base-Base interactions energy: -342.028 where: short stacking energy: -134.871 Base-Backbone interact. energy: -0.260 local terms energy: -142.558134 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -36.950 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -453.214417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.214417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.465061 (E_RNA) where: Base-Base interactions energy: -318.597 where: short stacking energy: -125.672 Base-Backbone interact. energy: -0.125 local terms energy: -134.743484 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -31.628 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: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -449.638851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.638851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.049460 (E_RNA) where: Base-Base interactions energy: -313.073 where: short stacking energy: -115.388 Base-Backbone interact. energy: -0.112 local terms energy: -136.864753 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -32.991 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: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -552.318045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.318045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.713398 (E_RNA) where: Base-Base interactions energy: -387.333 where: short stacking energy: -167.537 Base-Backbone interact. energy: 0.275 local terms energy: -165.655043 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -534.900106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.900106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.052282 (E_RNA) where: Base-Base interactions energy: -371.562 where: short stacking energy: -165.669 Base-Backbone interact. energy: 1.035 local terms energy: -164.525716 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.576 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: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -545.072278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.115581 (E_RNA) where: Base-Base interactions energy: -379.277 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.053 local terms energy: -165.785881 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -520.151596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.151596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.462245 (E_RNA) where: Base-Base interactions energy: -363.762 where: short stacking energy: -155.801 Base-Backbone interact. energy: 1.304 local terms energy: -158.004265 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -44.703 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: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -513.345167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.345167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.623311 (E_RNA) where: Base-Base interactions energy: -355.356 where: short stacking energy: -136.449 Base-Backbone interact. energy: -0.249 local terms energy: -158.017548 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -40.272 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: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -489.890168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.890168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.671520 (E_RNA) where: Base-Base interactions energy: -354.901 where: short stacking energy: -137.334 Base-Backbone interact. energy: 0.093 local terms energy: -135.864411 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -38.738 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: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -477.510843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.510843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.654220 (E_RNA) where: Base-Base interactions energy: -343.924 where: short stacking energy: -136.654 Base-Backbone interact. energy: -0.385 local terms energy: -133.345116 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -38.642 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: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -467.751252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.751252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.147081 (E_RNA) where: Base-Base interactions energy: -331.716 where: short stacking energy: -127.399 Base-Backbone interact. energy: -0.057 local terms energy: -136.373956 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -456.542930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.542930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.023217 (E_RNA) where: Base-Base interactions energy: -322.782 where: short stacking energy: -125.323 Base-Backbone interact. energy: -1.029 local terms energy: -133.212565 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -33.112 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: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -446.913814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.913814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.276950 (E_RNA) where: Base-Base interactions energy: -330.761 where: short stacking energy: -137.753 Base-Backbone interact. energy: 1.032 local terms energy: -117.547465 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -38.332 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: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -546.222759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.222759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.436412 (E_RNA) where: Base-Base interactions energy: -388.714 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.155 local terms energy: -157.567908 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -48.992 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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -546.232522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.232522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.362984 (E_RNA) where: Base-Base interactions energy: -381.467 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.071 local terms energy: -164.824230 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -44.520 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: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -534.002053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.002053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.306655 (E_RNA) where: Base-Base interactions energy: -376.146 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.037 local terms energy: -158.123937 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -509.991590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.991590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.087698 (E_RNA) where: Base-Base interactions energy: -358.550 where: short stacking energy: -145.377 Base-Backbone interact. energy: -0.457 local terms energy: -151.080333 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. 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: 1.100000 Total energy: -525.639737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.639737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.740184 (E_RNA) where: Base-Base interactions energy: -362.069 where: short stacking energy: -148.223 Base-Backbone interact. energy: -1.011 local terms energy: -162.659491 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -45.513 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: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -485.259453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.259453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.576464 (E_RNA) where: Base-Base interactions energy: -346.432 where: short stacking energy: -137.969 Base-Backbone interact. energy: -0.793 local terms energy: -138.351732 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -495.041781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.041781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.444505 (E_RNA) where: Base-Base interactions energy: -350.636 where: short stacking energy: -137.581 Base-Backbone interact. energy: -1.494 local terms energy: -143.314810 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -471.911083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.911083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.644751 (E_RNA) where: Base-Base interactions energy: -338.141 where: short stacking energy: -140.353 Base-Backbone interact. energy: -0.715 local terms energy: -133.788681 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -34.817 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: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -456.953631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.953631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.880601 (E_RNA) where: Base-Base interactions energy: -311.789 where: short stacking energy: -123.290 Base-Backbone interact. energy: -0.234 local terms energy: -145.858051 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -441.628696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.628696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.793953 (E_RNA) where: Base-Base interactions energy: -320.142 where: short stacking energy: -124.983 Base-Backbone interact. energy: -0.938 local terms energy: -120.714404 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -30.310 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: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -559.366949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.366949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.416746 (E_RNA) where: Base-Base interactions energy: -391.151 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.300 local terms energy: -167.965641 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -48.927 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -546.408848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.408848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.431893 (E_RNA) where: Base-Base interactions energy: -386.492 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.012 local terms energy: -159.927501 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -540.762358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.762358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.071160 (E_RNA) where: Base-Base interactions energy: -372.178 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.194 local terms energy: -168.699720 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -44.817 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: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -513.113700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.113700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.190319 (E_RNA) where: Base-Base interactions energy: -353.102 where: short stacking energy: -148.963 Base-Backbone interact. energy: 1.325 local terms energy: -161.413243 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.077 (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: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -526.503077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.503077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.774623 (E_RNA) where: Base-Base interactions energy: -365.302 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.001 local terms energy: -161.471818 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -45.168 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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -506.007059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.007059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.424631 (E_RNA) where: Base-Base interactions energy: -360.511 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.772 local terms energy: -145.141206 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -41.255 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: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -484.910458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.910458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.118682 (E_RNA) where: Base-Base interactions energy: -355.595 where: short stacking energy: -149.159 Base-Backbone interact. energy: -0.054 local terms energy: -129.469930 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -43.608 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: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -465.865034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.865034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.129629 (E_RNA) where: Base-Base interactions energy: -338.134 where: short stacking energy: -140.210 Base-Backbone interact. energy: -0.712 local terms energy: -127.283112 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -35.838 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: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -466.044632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.044632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.382630 (E_RNA) where: Base-Base interactions energy: -325.269 where: short stacking energy: -126.195 Base-Backbone interact. energy: -0.451 local terms energy: -140.663318 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -34.851 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: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -438.409611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.409611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.779261 (E_RNA) where: Base-Base interactions energy: -316.339 where: short stacking energy: -132.070 Base-Backbone interact. energy: -0.279 local terms energy: -122.161153 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -34.540 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -561.774277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.774277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.976925 (E_RNA) where: Base-Base interactions energy: -391.151 where: short stacking energy: -171.592 Base-Backbone interact. energy: -0.651 local terms energy: -170.174831 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -47.046 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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -539.380085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.380085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.456802 (E_RNA) where: Base-Base interactions energy: -376.376 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.048 local terms energy: -163.032165 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.077 (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: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -524.246314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.246314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.552125 (E_RNA) where: Base-Base interactions energy: -356.460 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.106 local terms energy: -168.985741 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -522.841833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.841833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.110849 (E_RNA) where: Base-Base interactions energy: -364.610 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.353 local terms energy: -158.147413 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -41.632 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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -504.517654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.517654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.991035 (E_RNA) where: Base-Base interactions energy: -348.353 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.776 local terms energy: -155.861581 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -43.982 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: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -505.652170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.652170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.870863 (E_RNA) where: Base-Base interactions energy: -357.666 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.104 local terms energy: -148.101493 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -44.012 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: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -486.915335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.915335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.602591 (E_RNA) where: Base-Base interactions energy: -337.203 where: short stacking energy: -141.290 Base-Backbone interact. energy: -0.064 local terms energy: -150.334977 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -493.077322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.077322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.282796 (E_RNA) where: Base-Base interactions energy: -343.976 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.225 local terms energy: -149.081238 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -38.038 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: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -455.291870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.291870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.824252 (E_RNA) where: Base-Base interactions energy: -331.366 where: short stacking energy: -132.181 Base-Backbone interact. energy: -0.008 local terms energy: -124.449265 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -38.075 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: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -438.629969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.629969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.394812 (E_RNA) where: Base-Base interactions energy: -315.828 where: short stacking energy: -121.046 Base-Backbone interact. energy: -0.505 local terms energy: -128.061286 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -547.656861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.656861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.737469 (E_RNA) where: Base-Base interactions energy: -380.829 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.001 local terms energy: -166.907370 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -549.222828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.222828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.294533 (E_RNA) where: Base-Base interactions energy: -378.853 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.426 local terms energy: -170.015932 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -46.606 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: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -531.475402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.475402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.703952 (E_RNA) where: Base-Base interactions energy: -362.265 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.318 local terms energy: -169.120271 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -50.174 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: 174 Temperature: 1.050000 Total energy: -511.644157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.644157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.818785 (E_RNA) where: Base-Base interactions energy: -357.070 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.354 local terms energy: -154.394448 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -499.239535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.239535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.314953 (E_RNA) where: Base-Base interactions energy: -354.728 where: short stacking energy: -153.554 Base-Backbone interact. energy: 0.271 local terms energy: -144.857467 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -45.723 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: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -488.987167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.987167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.055731 (E_RNA) where: Base-Base interactions energy: -351.041 where: short stacking energy: -141.933 Base-Backbone interact. energy: -0.107 local terms energy: -137.907539 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -488.819661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.819661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.144506 (E_RNA) where: Base-Base interactions energy: -345.865 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.934 local terms energy: -142.346014 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -472.891300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.891300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.950456 (E_RNA) where: Base-Base interactions energy: -349.961 where: short stacking energy: -142.633 Base-Backbone interact. energy: -0.006 local terms energy: -122.983704 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -37.097 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: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -470.917107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.917107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.340442 (E_RNA) where: Base-Base interactions energy: -333.125 where: short stacking energy: -132.995 Base-Backbone interact. energy: 0.754 local terms energy: -138.969736 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -38.122 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: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -450.856256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.856256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.266697 (E_RNA) where: Base-Base interactions energy: -331.437 where: short stacking energy: -125.166 Base-Backbone interact. energy: -0.366 local terms energy: -119.463903 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -36.043 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: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -555.929255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.929255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.055791 (E_RNA) where: Base-Base interactions energy: -383.669 where: short stacking energy: -175.999 Base-Backbone interact. energy: -0.657 local terms energy: -171.729621 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -543.489974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.489974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.777979 (E_RNA) where: Base-Base interactions energy: -381.362 where: short stacking energy: -157.326 Base-Backbone interact. energy: 0.638 local terms energy: -163.053988 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -47.293 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: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -540.099036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.099036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.232419 (E_RNA) where: Base-Base interactions energy: -377.098 where: short stacking energy: -160.586 Base-Backbone interact. energy: 0.100 local terms energy: -163.233809 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -45.866 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: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -516.594105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.594105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.925659 (E_RNA) where: Base-Base interactions energy: -361.568 where: short stacking energy: -149.222 Base-Backbone interact. energy: -0.183 local terms energy: -155.174632 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -43.804 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: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -500.225588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.225588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.828074 (E_RNA) where: Base-Base interactions energy: -351.128 where: short stacking energy: -153.728 Base-Backbone interact. energy: -0.663 local terms energy: -149.037251 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -38.264 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: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -506.186752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.186752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.410964 (E_RNA) where: Base-Base interactions energy: -352.171 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.506 local terms energy: -153.734596 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -46.256 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: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -479.720054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.720054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.287152 (E_RNA) where: Base-Base interactions energy: -334.672 where: short stacking energy: -133.056 Base-Backbone interact. energy: -0.356 local terms energy: -145.258834 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -36.350 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: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -470.647651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.647651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.043835 (E_RNA) where: Base-Base interactions energy: -333.666 where: short stacking energy: -138.331 Base-Backbone interact. energy: -0.661 local terms energy: -136.716741 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -459.846120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.846120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.130742 (E_RNA) where: Base-Base interactions energy: -326.178 where: short stacking energy: -138.398 Base-Backbone interact. energy: -0.039 local terms energy: -133.913984 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -38.432 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: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -446.315057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.315057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.444019 (E_RNA) where: Base-Base interactions energy: -320.070 where: short stacking energy: -123.643 Base-Backbone interact. energy: -0.138 local terms energy: -126.236197 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -29.956 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: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -544.536195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.536195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.710858 (E_RNA) where: Base-Base interactions energy: -377.064 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.457 local terms energy: -167.189156 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -563.061894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.061894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.259799 (E_RNA) where: Base-Base interactions energy: -385.667 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.010 local terms energy: -177.583053 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -530.276708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.276708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.764807 (E_RNA) where: Base-Base interactions energy: -375.266 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.164 local terms energy: -155.335076 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -511.242304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.242304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.349897 (E_RNA) where: Base-Base interactions energy: -361.940 where: short stacking energy: -151.606 Base-Backbone interact. energy: -0.124 local terms energy: -149.285972 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -43.301 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: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -500.979481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.979481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.435155 (E_RNA) where: Base-Base interactions energy: -353.015 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.248 local terms energy: -148.171940 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -45.337 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: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -491.529407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.529407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.125966 (E_RNA) where: Base-Base interactions energy: -346.153 where: short stacking energy: -150.300 Base-Backbone interact. energy: -0.360 local terms energy: -145.613828 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -474.561431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.561431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.823271 (E_RNA) where: Base-Base interactions energy: -350.725 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.706 local terms energy: -123.392523 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -474.337175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.337175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.710918 (E_RNA) where: Base-Base interactions energy: -341.535 where: short stacking energy: -133.457 Base-Backbone interact. energy: -0.264 local terms energy: -132.911617 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -30.094 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -447.511800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.511800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.226832 (E_RNA) where: Base-Base interactions energy: -309.697 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.703 local terms energy: -137.826767 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -455.232913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.232913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.483045 (E_RNA) where: Base-Base interactions energy: -332.816 where: short stacking energy: -135.437 Base-Backbone interact. energy: 0.325 local terms energy: -122.991375 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -30.532 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: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -540.768452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.768452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.044303 (E_RNA) where: Base-Base interactions energy: -376.462 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.265 local terms energy: -164.317409 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -44.120 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: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -547.375715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.375715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.455371 (E_RNA) where: Base-Base interactions energy: -375.559 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.650 local terms energy: -171.246640 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -44.386 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: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -521.786365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.786365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.074816 (E_RNA) where: Base-Base interactions energy: -364.707 where: short stacking energy: -148.956 Base-Backbone interact. energy: 0.545 local terms energy: -157.912948 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -515.382964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.382964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.872992 (E_RNA) where: Base-Base interactions energy: -365.460 where: short stacking energy: -149.131 Base-Backbone interact. energy: -0.491 local terms energy: -149.922607 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -37.492 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: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -509.695659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.695659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.739099 (E_RNA) where: Base-Base interactions energy: -356.525 where: short stacking energy: -148.794 Base-Backbone interact. energy: -0.130 local terms energy: -153.084245 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -486.921017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.921017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.228281 (E_RNA) where: Base-Base interactions energy: -344.798 where: short stacking energy: -141.871 Base-Backbone interact. energy: -0.037 local terms energy: -142.393370 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -42.277 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: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -489.507817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.507817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.603915 (E_RNA) where: Base-Base interactions energy: -341.416 where: short stacking energy: -138.797 Base-Backbone interact. energy: -0.168 local terms energy: -148.019373 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -489.881059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.881059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.162892 (E_RNA) where: Base-Base interactions energy: -353.086 where: short stacking energy: -146.850 Base-Backbone interact. energy: -0.818 local terms energy: -136.259318 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -37.167 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: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -480.029527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.029527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.099874 (E_RNA) where: Base-Base interactions energy: -335.053 where: short stacking energy: -134.529 Base-Backbone interact. energy: -0.128 local terms energy: -144.919435 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -39.072 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: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -448.449929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.449929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.750288 (E_RNA) where: Base-Base interactions energy: -331.293 where: short stacking energy: -132.717 Base-Backbone interact. energy: -0.323 local terms energy: -117.133368 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -33.199 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: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -552.695649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.695649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.830464 (E_RNA) where: Base-Base interactions energy: -376.536 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.524 local terms energy: -175.770444 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -50.273 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: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -537.212442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.212442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.354754 (E_RNA) where: Base-Base interactions energy: -385.275 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.617 local terms energy: -151.462628 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -48.041 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: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -521.665473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.665473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.933232 (E_RNA) where: Base-Base interactions energy: -369.000 where: short stacking energy: -154.694 Base-Backbone interact. energy: 0.481 local terms energy: -153.413909 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -518.046095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.046095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.284719 (E_RNA) where: Base-Base interactions energy: -364.796 where: short stacking energy: -147.464 Base-Backbone interact. energy: -0.006 local terms energy: -153.482769 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -41.908 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: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -492.550554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.550554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.651860 (E_RNA) where: Base-Base interactions energy: -358.173 where: short stacking energy: -149.633 Base-Backbone interact. energy: 1.449 local terms energy: -135.928184 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.101 (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: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -500.020408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.020408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.194677 (E_RNA) where: Base-Base interactions energy: -365.549 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.164 local terms energy: -134.481379 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -480.967243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.967243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.033705 (E_RNA) where: Base-Base interactions energy: -350.490 where: short stacking energy: -143.057 Base-Backbone interact. energy: -0.289 local terms energy: -130.254721 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -40.060 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: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -469.429773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.429773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.451036 (E_RNA) where: Base-Base interactions energy: -332.779 where: short stacking energy: -125.906 Base-Backbone interact. energy: -0.951 local terms energy: -135.721068 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -467.509458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.509458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.721656 (E_RNA) where: Base-Base interactions energy: -345.137 where: short stacking energy: -145.706 Base-Backbone interact. energy: -0.040 local terms energy: -122.544704 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -473.080250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.080250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.350061 (E_RNA) where: Base-Base interactions energy: -341.135 where: short stacking energy: -142.261 Base-Backbone interact. energy: -0.315 local terms energy: -131.900235 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -34.255 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: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -553.674226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.674226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.973509 (E_RNA) where: Base-Base interactions energy: -386.006 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.597 local terms energy: -167.369823 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.174 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: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -536.777530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.777530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.182954 (E_RNA) where: Base-Base interactions energy: -368.391 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.577 local terms energy: -168.215251 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -42.409 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: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -532.489307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.489307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.530321 (E_RNA) where: Base-Base interactions energy: -371.387 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.072 local terms energy: -161.071741 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -526.143388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.143388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.414645 (E_RNA) where: Base-Base interactions energy: -364.403 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.208 local terms energy: -161.803286 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -41.269 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: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -504.149271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.149271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.338575 (E_RNA) where: Base-Base interactions energy: -351.433 where: short stacking energy: -146.533 Base-Backbone interact. energy: -0.276 local terms energy: -152.629657 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -494.362671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.362671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.868529 (E_RNA) where: Base-Base interactions energy: -347.357 where: short stacking energy: -144.339 Base-Backbone interact. energy: -0.213 local terms energy: -147.298796 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -484.743200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.743200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.989276 (E_RNA) where: Base-Base interactions energy: -349.050 where: short stacking energy: -142.844 Base-Backbone interact. energy: -0.208 local terms energy: -135.731049 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -458.127796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.127796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.372949 (E_RNA) where: Base-Base interactions energy: -339.875 where: short stacking energy: -132.408 Base-Backbone interact. energy: -0.699 local terms energy: -117.799020 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -31.321 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: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -464.000905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.000905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.278263 (E_RNA) where: Base-Base interactions energy: -330.440 where: short stacking energy: -136.297 Base-Backbone interact. energy: 1.337 local terms energy: -135.174538 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -36.854 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: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -466.652285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.735725 (E_RNA) where: Base-Base interactions energy: -338.534 where: short stacking energy: -134.835 Base-Backbone interact. energy: -0.331 local terms energy: -127.871506 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -540.971817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.971817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.330488 (E_RNA) where: Base-Base interactions energy: -380.153 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.465 local terms energy: -160.712860 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -45.084 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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -549.500556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.500556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.771380 (E_RNA) where: Base-Base interactions energy: -379.270 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.474 local terms energy: -170.026554 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -535.420391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.420391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.596163 (E_RNA) where: Base-Base interactions energy: -377.002 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.263 local terms energy: -158.331192 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -509.882063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.882063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.004531 (E_RNA) where: Base-Base interactions energy: -348.948 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.088 local terms energy: -160.968663 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -491.209429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.209429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.663219 (E_RNA) where: Base-Base interactions energy: -346.210 where: short stacking energy: -139.402 Base-Backbone interact. energy: -0.063 local terms energy: -145.389593 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -491.165740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.165740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.843141 (E_RNA) where: Base-Base interactions energy: -344.450 where: short stacking energy: -143.737 Base-Backbone interact. energy: 0.394 local terms energy: -147.786596 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -480.626825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.626825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.755367 (E_RNA) where: Base-Base interactions energy: -347.727 where: short stacking energy: -140.587 Base-Backbone interact. energy: -1.145 local terms energy: -131.884133 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -38.675 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: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -470.107549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.107549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.501951 (E_RNA) where: Base-Base interactions energy: -330.661 where: short stacking energy: -137.307 Base-Backbone interact. energy: -0.623 local terms energy: -139.218511 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -468.021097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.021097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.236652 (E_RNA) where: Base-Base interactions energy: -334.499 where: short stacking energy: -134.277 Base-Backbone interact. energy: 0.612 local terms energy: -134.350250 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -39.950 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: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -442.782614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.782614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.004339 (E_RNA) where: Base-Base interactions energy: -317.451 where: short stacking energy: -120.839 Base-Backbone interact. energy: -0.099 local terms energy: -125.454215 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -32.732 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: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -548.543739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.543739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.559586 (E_RNA) where: Base-Base interactions energy: -387.352 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.929 local terms energy: -160.278330 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -555.645472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.645472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.889719 (E_RNA) where: Base-Base interactions energy: -386.703 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.046 local terms energy: -169.141244 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -49.014 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: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -542.144327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.144327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.296513 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.108 local terms energy: -154.274153 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -41.547 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: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -507.006168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.006168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.335932 (E_RNA) where: Base-Base interactions energy: -353.145 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.538 local terms energy: -153.653164 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -38.046 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -503.359391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.359391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.532461 (E_RNA) where: Base-Base interactions energy: -355.731 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.020 local terms energy: -147.781784 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -40.169 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: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -504.923981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.923981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.276471 (E_RNA) where: Base-Base interactions energy: -353.680 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.079 local terms energy: -151.517821 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -497.638532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.638532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.808705 (E_RNA) where: Base-Base interactions energy: -350.571 where: short stacking energy: -140.728 Base-Backbone interact. energy: -0.357 local terms energy: -146.880109 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.170 (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: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -476.159507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.159507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.978310 (E_RNA) where: Base-Base interactions energy: -340.344 where: short stacking energy: -137.574 Base-Backbone interact. energy: -0.716 local terms energy: -135.917919 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -457.506806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.506806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.854517 (E_RNA) where: Base-Base interactions energy: -336.019 where: short stacking energy: -132.302 Base-Backbone interact. energy: 0.557 local terms energy: -122.392682 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -37.278 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: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -447.753095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.753095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.036976 (E_RNA) where: Base-Base interactions energy: -325.728 where: short stacking energy: -123.612 Base-Backbone interact. energy: 1.439 local terms energy: -123.748001 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -34.058 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: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -552.594211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.594211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.715608 (E_RNA) where: Base-Base interactions energy: -391.936 where: short stacking energy: -164.268 Base-Backbone interact. energy: 1.275 local terms energy: -162.055062 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -47.791 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: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -525.658356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.658356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.692379 (E_RNA) where: Base-Base interactions energy: -372.783 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.275 local terms energy: -152.634194 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -530.501207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.501207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.700995 (E_RNA) where: Base-Base interactions energy: -366.942 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.062 local terms energy: -163.696989 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -43.100 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: 182 Temperature: 1.050000 Total energy: -512.145880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.145880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.224015 (E_RNA) where: Base-Base interactions energy: -359.779 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.471 local terms energy: -151.973636 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -500.345354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.345354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.532139 (E_RNA) where: Base-Base interactions energy: -358.406 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.475 local terms energy: -141.650818 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -44.453 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: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -503.063657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.063657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.243265 (E_RNA) where: Base-Base interactions energy: -353.683 where: short stacking energy: -143.217 Base-Backbone interact. energy: -0.284 local terms energy: -149.276139 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -37.502 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: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -498.677606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.677606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.861387 (E_RNA) where: Base-Base interactions energy: -356.371 where: short stacking energy: -148.030 Base-Backbone interact. energy: 0.044 local terms energy: -142.534627 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -36.950 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: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -488.602447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.602447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.724375 (E_RNA) where: Base-Base interactions energy: -345.315 where: short stacking energy: -143.243 Base-Backbone interact. energy: 0.963 local terms energy: -144.371527 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -461.959237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.959237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.276245 (E_RNA) where: Base-Base interactions energy: -328.692 where: short stacking energy: -134.923 Base-Backbone interact. energy: 1.018 local terms energy: -134.602076 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -32.570 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: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -451.872179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.872179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.140944 (E_RNA) where: Base-Base interactions energy: -320.041 where: short stacking energy: -127.247 Base-Backbone interact. energy: 1.217 local terms energy: -133.317449 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -29.756 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: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -567.251578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.251578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.354324 (E_RNA) where: Base-Base interactions energy: -397.942 where: short stacking energy: -166.939 Base-Backbone interact. energy: 2.828 local terms energy: -172.240342 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.853 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: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -540.127340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.127340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.218786 (E_RNA) where: Base-Base interactions energy: -374.139 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.088 local terms energy: -165.991951 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -41.837 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: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -525.698667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.698667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.133148 (E_RNA) where: Base-Base interactions energy: -365.560 where: short stacking energy: -152.585 Base-Backbone interact. energy: 0.189 local terms energy: -160.762012 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -524.825163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.825163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.878500 (E_RNA) where: Base-Base interactions energy: -370.333 where: short stacking energy: -153.002 Base-Backbone interact. energy: -0.597 local terms energy: -153.948965 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -494.159696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.159696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.318994 (E_RNA) where: Base-Base interactions energy: -345.333 where: short stacking energy: -145.700 Base-Backbone interact. energy: -0.341 local terms energy: -148.645033 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -44.007 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: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -513.920362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.920362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.186630 (E_RNA) where: Base-Base interactions energy: -364.698 where: short stacking energy: -146.831 Base-Backbone interact. energy: -0.469 local terms energy: -149.019286 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -43.683 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: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -485.235687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.235687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.744704 (E_RNA) where: Base-Base interactions energy: -339.555 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.359 local terms energy: -145.830238 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -485.574576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.574576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.703660 (E_RNA) where: Base-Base interactions energy: -332.835 where: short stacking energy: -142.877 Base-Backbone interact. energy: 0.050 local terms energy: -152.918662 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -39.696 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: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -457.406475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.406475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.228854 (E_RNA) where: Base-Base interactions energy: -319.237 where: short stacking energy: -124.890 Base-Backbone interact. energy: -0.993 local terms energy: -137.998750 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -463.036208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.036208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.294645 (E_RNA) where: Base-Base interactions energy: -329.857 where: short stacking energy: -126.651 Base-Backbone interact. energy: 2.346 local terms energy: -135.783394 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -37.626 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: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -549.610270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.610270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.697273 (E_RNA) where: Base-Base interactions energy: -386.033 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.014 local terms energy: -163.650243 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -43.634 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: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -548.982367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.982367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.193378 (E_RNA) where: Base-Base interactions energy: -384.298 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.163 local terms energy: -164.732556 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -530.811201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.811201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.942055 (E_RNA) where: Base-Base interactions energy: -374.584 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.283 local terms energy: -156.075295 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -45.047 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: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -512.964977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.964977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.280591 (E_RNA) where: Base-Base interactions energy: -365.659 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.256 local terms energy: -147.365514 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -44.779 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: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -505.510566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.510566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.681353 (E_RNA) where: Base-Base interactions energy: -359.386 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.294 local terms energy: -146.001389 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -39.903 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: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -493.039132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.039132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.254283 (E_RNA) where: Base-Base interactions energy: -342.865 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.209 local terms energy: -150.180311 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -486.674588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.674588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.801915 (E_RNA) where: Base-Base interactions energy: -337.877 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.167 local terms energy: -148.757803 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.127 (S_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: 184 Temperature: 1.250000 Total energy: -453.257925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.257925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.659694 (E_RNA) where: Base-Base interactions energy: -331.843 where: short stacking energy: -132.082 Base-Backbone interact. energy: -0.176 local terms energy: -121.640625 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -35.527 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: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -457.061807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.061807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.665906 (E_RNA) where: Base-Base interactions energy: -331.098 where: short stacking energy: -131.907 Base-Backbone interact. energy: 0.065 local terms energy: -126.632071 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -474.041169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.041169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.518638 (E_RNA) where: Base-Base interactions energy: -334.376 where: short stacking energy: -140.913 Base-Backbone interact. energy: -0.512 local terms energy: -139.630653 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -35.224 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: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -557.267138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.267138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.479367 (E_RNA) where: Base-Base interactions energy: -393.369 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.111 local terms energy: -163.999165 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -45.119 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: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -540.018800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.018800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.171405 (E_RNA) where: Base-Base interactions energy: -374.760 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.031 local terms energy: -165.379804 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -46.157 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: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -526.560473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.560473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.927200 (E_RNA) where: Base-Base interactions energy: -363.906 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.201 local terms energy: -162.821156 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -43.792 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: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -510.882921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.882921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.413622 (E_RNA) where: Base-Base interactions energy: -362.374 where: short stacking energy: -149.887 Base-Backbone interact. energy: 1.649 local terms energy: -150.688479 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -40.886 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: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -508.885418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.885418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.957996 (E_RNA) where: Base-Base interactions energy: -364.380 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.431 local terms energy: -144.146716 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -39.242 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: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -491.606471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.606471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.858233 (E_RNA) where: Base-Base interactions energy: -360.107 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.155 local terms energy: -131.596115 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -38.118 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: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -484.288025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.288025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.721095 (E_RNA) where: Base-Base interactions energy: -344.208 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.040 local terms energy: -140.472569 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -44.426 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: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -471.098168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.098168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.531200 (E_RNA) where: Base-Base interactions energy: -327.155 where: short stacking energy: -126.929 Base-Backbone interact. energy: -1.107 local terms energy: -143.269401 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -41.298 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: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -463.355436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.355436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.625270 (E_RNA) where: Base-Base interactions energy: -328.912 where: short stacking energy: -129.601 Base-Backbone interact. energy: -0.539 local terms energy: -134.174448 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -29.971 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: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -437.877034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.877034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.196392 (E_RNA) where: Base-Base interactions energy: -318.066 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.396 local terms energy: -119.734616 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -29.349 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: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -558.008808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.008808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182047 (E_RNA) where: Base-Base interactions energy: -385.795 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.294 local terms energy: -172.093097 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -50.136 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: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -539.557650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.557650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.924406 (E_RNA) where: Base-Base interactions energy: -380.491 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.981 local terms energy: -158.452130 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -46.463 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: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -530.481683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.481683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.822319 (E_RNA) where: Base-Base interactions energy: -370.598 where: short stacking energy: -155.581 Base-Backbone interact. energy: -0.767 local terms energy: -159.456649 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -43.129 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: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -506.227577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.227577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.458973 (E_RNA) where: Base-Base interactions energy: -364.399 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.173 local terms energy: -141.887006 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -37.191 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: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -506.426042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.426042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.670686 (E_RNA) where: Base-Base interactions energy: -358.943 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.818 local terms energy: -146.909599 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -41.577 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: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -468.450972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.450972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.569519 (E_RNA) where: Base-Base interactions energy: -339.857 where: short stacking energy: -129.341 Base-Backbone interact. energy: -1.195 local terms energy: -127.517088 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.119 (S_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: 186 Temperature: 1.200000 Total energy: -461.176604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.176604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.337164 (E_RNA) where: Base-Base interactions energy: -336.533 where: short stacking energy: -137.595 Base-Backbone interact. energy: 0.047 local terms energy: -124.852075 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -35.677 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: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -480.044596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.044596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.691513 (E_RNA) where: Base-Base interactions energy: -338.707 where: short stacking energy: -136.768 Base-Backbone interact. energy: -0.405 local terms energy: -141.578973 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -45.293 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -457.174631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.174631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.811550 (E_RNA) where: Base-Base interactions energy: -334.536 where: short stacking energy: -144.280 Base-Backbone interact. energy: -1.090 local terms energy: -122.185510 where: bonds (distance) C4'-P energy: -8.622 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -38.461 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: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -467.678403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.678403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.797764 (E_RNA) where: Base-Base interactions energy: -346.818 where: short stacking energy: -134.106 Base-Backbone interact. energy: -0.137 local terms energy: -120.842944 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -566.747550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.747550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.128899 (E_RNA) where: Base-Base interactions energy: -395.771 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.626 local terms energy: -170.732151 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -547.879662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.879662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.222113 (E_RNA) where: Base-Base interactions energy: -385.901 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.030 local terms energy: -162.291482 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.671 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: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -528.054923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.054923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.284564 (E_RNA) where: Base-Base interactions energy: -365.741 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.136 local terms energy: -162.408088 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -45.995 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: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -515.064390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.064390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.309020 (E_RNA) where: Base-Base interactions energy: -369.486 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.310 local terms energy: -145.513121 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -41.923 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: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -500.654597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.654597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.987501 (E_RNA) where: Base-Base interactions energy: -349.780 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.106 local terms energy: -151.101972 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -45.728 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: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -489.249150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.249150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.421754 (E_RNA) where: Base-Base interactions energy: -359.018 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.133 local terms energy: -130.271029 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -37.016 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: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -483.527903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.527903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.592463 (E_RNA) where: Base-Base interactions energy: -350.319 where: short stacking energy: -139.472 Base-Backbone interact. energy: -0.927 local terms energy: -132.346218 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -36.095 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -473.225928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.225928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.330555 (E_RNA) where: Base-Base interactions energy: -360.780 where: short stacking energy: -147.113 Base-Backbone interact. energy: -0.372 local terms energy: -112.178974 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -453.182401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.182401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.418451 (E_RNA) where: Base-Base interactions energy: -329.107 where: short stacking energy: -132.396 Base-Backbone interact. energy: -0.672 local terms energy: -123.639764 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -33.363 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: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -448.537186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.537186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.007554 (E_RNA) where: Base-Base interactions energy: -316.216 where: short stacking energy: -132.345 Base-Backbone interact. energy: 0.952 local terms energy: -133.743323 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -35.076 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: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -559.552239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.552239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700217 (E_RNA) where: Base-Base interactions energy: -389.299 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.183 local terms energy: -170.217955 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -46.113 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: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -541.561649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.561649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.658761 (E_RNA) where: Base-Base interactions energy: -370.982 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.213 local terms energy: -170.463120 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -47.148 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: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -530.170321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.170321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.209395 (E_RNA) where: Base-Base interactions energy: -368.139 where: short stacking energy: -145.221 Base-Backbone interact. energy: -0.136 local terms energy: -161.934158 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -40.893 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: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -524.589359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.589359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.769901 (E_RNA) where: Base-Base interactions energy: -370.588 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.449 local terms energy: -153.733031 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -36.885 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: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -495.214143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.214143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.371484 (E_RNA) where: Base-Base interactions energy: -343.201 where: short stacking energy: -136.918 Base-Backbone interact. energy: -0.473 local terms energy: -151.697822 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -35.972 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: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -519.194353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.194353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.584840 (E_RNA) where: Base-Base interactions energy: -362.411 where: short stacking energy: -154.719 Base-Backbone interact. energy: -0.290 local terms energy: -156.883514 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -472.237761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.237761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.616380 (E_RNA) where: Base-Base interactions energy: -331.535 where: short stacking energy: -133.546 Base-Backbone interact. energy: -0.206 local terms energy: -140.876255 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -464.923364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.923364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.159705 (E_RNA) where: Base-Base interactions energy: -329.643 where: short stacking energy: -129.929 Base-Backbone interact. energy: -1.172 local terms energy: -134.344887 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -441.014671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.014671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.012821 (E_RNA) where: Base-Base interactions energy: -314.644 where: short stacking energy: -125.334 Base-Backbone interact. energy: 1.357 local terms energy: -128.726540 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -450.567310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.567310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.279411 (E_RNA) where: Base-Base interactions energy: -319.086 where: short stacking energy: -131.582 Base-Backbone interact. energy: -0.483 local terms energy: -131.710471 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -553.919745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.919745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.097208 (E_RNA) where: Base-Base interactions energy: -380.501 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.179 local terms energy: -173.417835 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -47.877 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: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -538.647693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.647693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.660053 (E_RNA) where: Base-Base interactions energy: -372.121 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.495 local terms energy: -166.044033 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -528.837103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.837103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.101587 (E_RNA) where: Base-Base interactions energy: -372.656 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.044 local terms energy: -156.400958 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -516.639987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.639987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.789013 (E_RNA) where: Base-Base interactions energy: -367.693 where: short stacking energy: -143.829 Base-Backbone interact. energy: -0.144 local terms energy: -148.952545 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -40.956 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: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -507.400973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.400973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.971477 (E_RNA) where: Base-Base interactions energy: -353.629 where: short stacking energy: -143.166 Base-Backbone interact. energy: -0.078 local terms energy: -154.264418 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -489.629628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.629628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.898690 (E_RNA) where: Base-Base interactions energy: -349.032 where: short stacking energy: -138.294 Base-Backbone interact. energy: -0.052 local terms energy: -140.813986 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -36.410 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: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -486.177949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.177949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.572911 (E_RNA) where: Base-Base interactions energy: -343.934 where: short stacking energy: -145.432 Base-Backbone interact. energy: -0.579 local terms energy: -142.060841 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -38.938 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: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -457.790525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.790525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.852245 (E_RNA) where: Base-Base interactions energy: -323.935 where: short stacking energy: -131.156 Base-Backbone interact. energy: -1.034 local terms energy: -132.882530 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -469.014498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.014498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.516700 (E_RNA) where: Base-Base interactions energy: -333.945 where: short stacking energy: -133.231 Base-Backbone interact. energy: -0.177 local terms energy: -135.393871 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -35.302 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -462.431432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.431432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.622693 (E_RNA) where: Base-Base interactions energy: -321.940 where: short stacking energy: -126.009 Base-Backbone interact. energy: -0.422 local terms energy: -140.260577 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -35.754 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: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -553.736056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.736056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.004095 (E_RNA) where: Base-Base interactions energy: -383.817 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.590 local terms energy: -169.597552 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -48.843 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: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -540.417576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.417576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.590772 (E_RNA) where: Base-Base interactions energy: -382.038 where: short stacking energy: -173.610 Base-Backbone interact. energy: -0.047 local terms energy: -158.505534 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -519.147268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.147268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.196909 (E_RNA) where: Base-Base interactions energy: -366.052 where: short stacking energy: -149.564 Base-Backbone interact. energy: -0.179 local terms energy: -152.965865 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -39.777 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: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -530.229425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.229425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.443690 (E_RNA) where: Base-Base interactions energy: -371.257 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.960 local terms energy: -158.226916 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -47.001 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: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -499.805314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.805314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.836677 (E_RNA) where: Base-Base interactions energy: -358.069 where: short stacking energy: -154.197 Base-Backbone interact. energy: -0.194 local terms energy: -141.573164 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -40.700 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: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -494.211942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.211942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.588232 (E_RNA) where: Base-Base interactions energy: -344.986 where: short stacking energy: -144.780 Base-Backbone interact. energy: -1.357 local terms energy: -148.245680 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -42.895 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: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -492.749846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.749846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.210690 (E_RNA) where: Base-Base interactions energy: -358.267 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.106 local terms energy: -134.837471 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -44.662 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: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -463.634856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.634856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.994605 (E_RNA) where: Base-Base interactions energy: -321.668 where: short stacking energy: -126.602 Base-Backbone interact. energy: -0.488 local terms energy: -141.839315 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -472.599190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.599190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.790873 (E_RNA) where: Base-Base interactions energy: -326.975 where: short stacking energy: -133.193 Base-Backbone interact. energy: -0.028 local terms energy: -145.788318 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -41.482 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: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -470.356295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.356295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.103065 (E_RNA) where: Base-Base interactions energy: -322.625 where: short stacking energy: -130.531 Base-Backbone interact. energy: -0.496 local terms energy: -147.981901 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -554.798282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.798282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.943507 (E_RNA) where: Base-Base interactions energy: -377.642 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.080 local terms energy: -177.221590 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -52.152 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -538.012611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.012611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.583895 (E_RNA) where: Base-Base interactions energy: -366.725 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.797 local terms energy: -171.061728 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -525.954411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.954411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.108763 (E_RNA) where: Base-Base interactions energy: -371.916 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.044 local terms energy: -154.148608 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -46.010 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: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -527.607697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.607697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.862196 (E_RNA) where: Base-Base interactions energy: -379.776 where: short stacking energy: -158.891 Base-Backbone interact. energy: 0.477 local terms energy: -148.563178 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -46.399 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: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -511.359631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.359631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.601377 (E_RNA) where: Base-Base interactions energy: -367.810 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.276 local terms energy: -143.515093 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -40.357 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -499.001259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.001259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.051340 (E_RNA) where: Base-Base interactions energy: -357.554 where: short stacking energy: -139.456 Base-Backbone interact. energy: -1.624 local terms energy: -139.873501 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -35.247 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: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -474.826930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.826930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.935564 (E_RNA) where: Base-Base interactions energy: -339.402 where: short stacking energy: -132.349 Base-Backbone interact. energy: -0.786 local terms energy: -134.747459 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -32.968 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: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -464.875763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.875763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.322595 (E_RNA) where: Base-Base interactions energy: -329.780 where: short stacking energy: -135.758 Base-Backbone interact. energy: -1.694 local terms energy: -133.848878 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -455.300066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.300066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.852773 (E_RNA) where: Base-Base interactions energy: -331.215 where: short stacking energy: -130.987 Base-Backbone interact. energy: -0.160 local terms energy: -124.477338 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -459.569104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.569104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.569992 (E_RNA) where: Base-Base interactions energy: -325.304 where: short stacking energy: -139.191 Base-Backbone interact. energy: -0.121 local terms energy: -135.144761 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -554.883121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.883121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.222181 (E_RNA) where: Base-Base interactions energy: -389.583 where: short stacking energy: -174.979 Base-Backbone interact. energy: -0.060 local terms energy: -165.579924 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -549.668777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.668777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.796352 (E_RNA) where: Base-Base interactions energy: -384.220 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.205 local terms energy: -165.371428 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -45.050 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -524.520649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.520649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.839375 (E_RNA) where: Base-Base interactions energy: -377.862 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.479 local terms energy: -146.497822 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -42.928 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: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -510.731888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.731888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.820200 (E_RNA) where: Base-Base interactions energy: -363.278 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.545 local terms energy: -146.997145 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -40.537 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: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -493.805346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.805346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.053182 (E_RNA) where: Base-Base interactions energy: -350.110 where: short stacking energy: -140.315 Base-Backbone interact. energy: 0.223 local terms energy: -144.166416 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -35.277 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: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -495.474301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.474301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.637142 (E_RNA) where: Base-Base interactions energy: -356.917 where: short stacking energy: -155.006 Base-Backbone interact. energy: -0.006 local terms energy: -138.713805 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -40.587 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: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -482.995339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.995339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.390565 (E_RNA) where: Base-Base interactions energy: -334.210 where: short stacking energy: -138.733 Base-Backbone interact. energy: 0.066 local terms energy: -149.246240 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -43.312 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: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -467.770499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.770499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.327990 (E_RNA) where: Base-Base interactions energy: -337.530 where: short stacking energy: -134.305 Base-Backbone interact. energy: 1.964 local terms energy: -132.761333 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -453.987135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.987135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.574308 (E_RNA) where: Base-Base interactions energy: -319.271 where: short stacking energy: -124.717 Base-Backbone interact. energy: -0.164 local terms energy: -135.139584 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -32.613 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: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -458.432986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.432986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.754299 (E_RNA) where: Base-Base interactions energy: -329.295 where: short stacking energy: -124.566 Base-Backbone interact. energy: -0.589 local terms energy: -128.869881 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -33.114 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: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -545.219436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.219436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.384963 (E_RNA) where: Base-Base interactions energy: -383.691 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.170 local terms energy: -161.524661 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -46.823 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: 193 Temperature: 0.950000 Total energy: -521.238724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.238724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.584258 (E_RNA) where: Base-Base interactions energy: -362.676 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.142 local terms energy: -158.766592 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -44.974 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: 193 Temperature: 1.000000 Total energy: -525.474999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.474999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.057077 (E_RNA) where: Base-Base interactions energy: -361.519 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.006 local terms energy: -164.531969 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -48.110 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: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -509.045594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.045594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.296572 (E_RNA) where: Base-Base interactions energy: -356.696 where: short stacking energy: -144.295 Base-Backbone interact. energy: 0.681 local terms energy: -153.281325 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -501.008736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.008736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.146527 (E_RNA) where: Base-Base interactions energy: -355.622 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.157 local terms energy: -145.367159 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -39.777 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: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -501.117548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.117548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.247885 (E_RNA) where: Base-Base interactions energy: -356.489 where: short stacking energy: -144.289 Base-Backbone interact. energy: -0.524 local terms energy: -144.234355 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -39.719 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: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -494.346735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.346735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.781131 (E_RNA) where: Base-Base interactions energy: -365.694 where: short stacking energy: -150.294 Base-Backbone interact. energy: -0.023 local terms energy: -129.063999 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -44.112 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: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -482.990327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.990327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.753814 (E_RNA) where: Base-Base interactions energy: -337.939 where: short stacking energy: -140.712 Base-Backbone interact. energy: -0.790 local terms energy: -145.024615 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -456.516979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.516979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.769459 (E_RNA) where: Base-Base interactions energy: -336.094 where: short stacking energy: -126.782 Base-Backbone interact. energy: -0.587 local terms energy: -120.089079 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -36.328 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: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -455.571878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.571878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.936584 (E_RNA) where: Base-Base interactions energy: -322.167 where: short stacking energy: -121.742 Base-Backbone interact. energy: -1.475 local terms energy: -132.294317 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -33.032 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: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -532.786674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.786674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.860846 (E_RNA) where: Base-Base interactions energy: -368.412 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.121 local terms energy: -164.328229 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -41.187 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: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -555.317088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.317088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.483988 (E_RNA) where: Base-Base interactions energy: -394.147 where: short stacking energy: -176.426 Base-Backbone interact. energy: -0.083 local terms energy: -161.253435 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -47.244 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: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -518.154615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.154615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.250496 (E_RNA) where: Base-Base interactions energy: -372.303 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.130 local terms energy: -145.817526 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.096 (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: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -530.387901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.387901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.515386 (E_RNA) where: Base-Base interactions energy: -376.615 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.441 local terms energy: -153.459523 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -499.128345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.128345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.361912 (E_RNA) where: Base-Base interactions energy: -361.279 where: short stacking energy: -148.618 Base-Backbone interact. energy: 1.512 local terms energy: -139.594274 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -38.962 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: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -499.610438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.610438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.915513 (E_RNA) where: Base-Base interactions energy: -360.695 where: short stacking energy: -147.344 Base-Backbone interact. energy: -1.450 local terms energy: -137.769635 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -38.048 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: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -466.378090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.378090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.010479 (E_RNA) where: Base-Base interactions energy: -327.610 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.199 local terms energy: -139.201843 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -41.227 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: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -475.059970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.059970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.700014 (E_RNA) where: Base-Base interactions energy: -337.406 where: short stacking energy: -140.734 Base-Backbone interact. energy: 2.123 local terms energy: -140.416944 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -457.586847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.586847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.302326 (E_RNA) where: Base-Base interactions energy: -329.300 where: short stacking energy: -135.182 Base-Backbone interact. energy: -0.026 local terms energy: -128.976438 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -451.651281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.651281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.299222 (E_RNA) where: Base-Base interactions energy: -322.691 where: short stacking energy: -129.848 Base-Backbone interact. energy: -0.280 local terms energy: -129.328019 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -30.638 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: 195 Temperature: 0.900000 Total energy: -530.841841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.841841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.206309 (E_RNA) where: Base-Base interactions energy: -371.919 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.374 local terms energy: -158.912849 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -43.578 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -539.479660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.479660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.538403 (E_RNA) where: Base-Base interactions energy: -373.046 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.814 local terms energy: -165.677924 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -45.853 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: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -532.648490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.648490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.080240 (E_RNA) where: Base-Base interactions energy: -370.251 where: short stacking energy: -157.878 Base-Backbone interact. energy: 0.018 local terms energy: -162.847556 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -500.895407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.895407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.008837 (E_RNA) where: Base-Base interactions energy: -355.181 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.212 local terms energy: -145.615853 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -39.562 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: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -501.135391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.135391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.736703 (E_RNA) where: Base-Base interactions energy: -347.596 where: short stacking energy: -150.202 Base-Backbone interact. energy: 0.195 local terms energy: -154.335359 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -46.340 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: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -506.927357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.927357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.192328 (E_RNA) where: Base-Base interactions energy: -363.541 where: short stacking energy: -148.985 Base-Backbone interact. energy: -0.164 local terms energy: -143.486962 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -40.285 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: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -500.229088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.229088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.353191 (E_RNA) where: Base-Base interactions energy: -356.654 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.213 local terms energy: -143.486124 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -40.084 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: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -469.842118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.842118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.018135 (E_RNA) where: Base-Base interactions energy: -333.265 where: short stacking energy: -132.709 Base-Backbone interact. energy: -1.024 local terms energy: -135.728752 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -33.830 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: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -462.792208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.792208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.079855 (E_RNA) where: Base-Base interactions energy: -326.085 where: short stacking energy: -132.597 Base-Backbone interact. energy: 0.338 local terms energy: -137.333268 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -35.791 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: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -444.693514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.693514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.205138 (E_RNA) where: Base-Base interactions energy: -314.585 where: short stacking energy: -124.220 Base-Backbone interact. energy: -0.066 local terms energy: -130.553910 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -33.182 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: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -550.233921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.233921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.334863 (E_RNA) where: Base-Base interactions energy: -383.399 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.283 local terms energy: -166.652303 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.101 (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: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -546.803135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.803135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.913576 (E_RNA) where: Base-Base interactions energy: -373.386 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.026 local terms energy: -173.501202 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -51.074 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: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -523.932214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.932214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.090167 (E_RNA) where: Base-Base interactions energy: -367.078 where: short stacking energy: -147.988 Base-Backbone interact. energy: 0.520 local terms energy: -157.532400 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -45.839 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: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -511.726954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.726954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.824955 (E_RNA) where: Base-Base interactions energy: -360.251 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.444 local terms energy: -151.129723 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -503.799221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.799221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.926332 (E_RNA) where: Base-Base interactions energy: -357.473 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.243 local terms energy: -146.209800 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.127 (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: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -496.368324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.368324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.820677 (E_RNA) where: Base-Base interactions energy: -345.048 where: short stacking energy: -140.590 Base-Backbone interact. energy: 1.234 local terms energy: -153.006154 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -38.781 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: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -472.361560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.361560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.636164 (E_RNA) where: Base-Base interactions energy: -348.540 where: short stacking energy: -143.704 Base-Backbone interact. energy: -0.097 local terms energy: -123.999106 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -477.581328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.581328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.703302 (E_RNA) where: Base-Base interactions energy: -351.250 where: short stacking energy: -137.468 Base-Backbone interact. energy: 1.530 local terms energy: -127.983577 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -452.523783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.523783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.776366 (E_RNA) where: Base-Base interactions energy: -325.360 where: short stacking energy: -128.739 Base-Backbone interact. energy: -0.656 local terms energy: -126.761059 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -36.713 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: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -450.920650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.920650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.541540 (E_RNA) where: Base-Base interactions energy: -320.845 where: short stacking energy: -122.385 Base-Backbone interact. energy: -0.680 local terms energy: -130.017159 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -547.481840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.481840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.584437 (E_RNA) where: Base-Base interactions energy: -386.340 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.437 local terms energy: -160.807588 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -45.759 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: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -541.302098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.302098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.644538 (E_RNA) where: Base-Base interactions energy: -383.076 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.122 local terms energy: -158.446195 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -45.462 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: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -519.306427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.306427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.614494 (E_RNA) where: Base-Base interactions energy: -367.827 where: short stacking energy: -165.468 Base-Backbone interact. energy: 0.590 local terms energy: -152.377384 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -42.667 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: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -518.796974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.796974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.964325 (E_RNA) where: Base-Base interactions energy: -367.992 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.690 local terms energy: -150.282864 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -47.119 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: 197 Temperature: 1.100000 Total energy: -511.868022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.868022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.057809 (E_RNA) where: Base-Base interactions energy: -354.909 where: short stacking energy: -148.511 Base-Backbone interact. energy: 0.280 local terms energy: -157.428839 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -43.712 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: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -487.720836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.720836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.012439 (E_RNA) where: Base-Base interactions energy: -345.489 where: short stacking energy: -134.763 Base-Backbone interact. energy: -2.087 local terms energy: -140.436865 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -486.981093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.981093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.202684 (E_RNA) where: Base-Base interactions energy: -353.030 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.151 local terms energy: -134.022554 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -40.871 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: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -457.600711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.600711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.759108 (E_RNA) where: Base-Base interactions energy: -334.660 where: short stacking energy: -133.162 Base-Backbone interact. energy: 0.885 local terms energy: -123.984070 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -33.131 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: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -456.753340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.753340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.058158 (E_RNA) where: Base-Base interactions energy: -325.274 where: short stacking energy: -120.649 Base-Backbone interact. energy: 0.682 local terms energy: -132.466513 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -35.677 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: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -448.593027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.593027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.198277 (E_RNA) where: Base-Base interactions energy: -311.184 where: short stacking energy: -134.299 Base-Backbone interact. energy: -0.176 local terms energy: -137.838383 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -33.349 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: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -552.988909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.988909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.192334 (E_RNA) where: Base-Base interactions energy: -397.226 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.112 local terms energy: -155.853977 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -43.203 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -537.690195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.690195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.832314 (E_RNA) where: Base-Base interactions energy: -386.578 where: short stacking energy: -162.005 Base-Backbone interact. energy: 0.077 local terms energy: -151.331296 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -39.785 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: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -513.224548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.224548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.300812 (E_RNA) where: Base-Base interactions energy: -359.781 where: short stacking energy: -148.229 Base-Backbone interact. energy: 0.158 local terms energy: -153.678445 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -38.674 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: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -509.604034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.604034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.672024 (E_RNA) where: Base-Base interactions energy: -360.944 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.488 local terms energy: -148.239833 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -41.961 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: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -489.843326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.843326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.321484 (E_RNA) where: Base-Base interactions energy: -351.520 where: short stacking energy: -139.897 Base-Backbone interact. energy: -0.035 local terms energy: -138.766036 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -498.689656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.689656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.704950 (E_RNA) where: Base-Base interactions energy: -349.220 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.287 local terms energy: -149.198668 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -39.313 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -485.145855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.145855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.379414 (E_RNA) where: Base-Base interactions energy: -334.632 where: short stacking energy: -142.679 Base-Backbone interact. energy: -0.075 local terms energy: -150.672542 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -36.606 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: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -450.834312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.834312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.967261 (E_RNA) where: Base-Base interactions energy: -321.125 where: short stacking energy: -118.385 Base-Backbone interact. energy: -0.148 local terms energy: -129.693707 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -31.232 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: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -468.423801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.423801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.693963 (E_RNA) where: Base-Base interactions energy: -329.065 where: short stacking energy: -142.391 Base-Backbone interact. energy: -0.062 local terms energy: -139.567114 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -40.831 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: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -454.966541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.966541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.219748 (E_RNA) where: Base-Base interactions energy: -329.209 where: short stacking energy: -137.248 Base-Backbone interact. energy: -0.231 local terms energy: -125.779521 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -35.696 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: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -563.274279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.274279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.508510 (E_RNA) where: Base-Base interactions energy: -393.229 where: short stacking energy: -166.873 Base-Backbone interact. energy: 1.179 local terms energy: -171.458666 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -47.543 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: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -546.276654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.276654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.551395 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -169.049 Base-Backbone interact. energy: 0.268 local terms energy: -154.846653 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -526.045910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.045910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.226810 (E_RNA) where: Base-Base interactions energy: -369.832 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.075 local terms energy: -156.320005 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -46.169 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: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -512.328154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.328154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.434826 (E_RNA) where: Base-Base interactions energy: -354.872 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.089 local terms energy: -157.474479 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -43.090 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: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -508.134026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.134026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.328487 (E_RNA) where: Base-Base interactions energy: -356.332 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.362 local terms energy: -151.635007 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -41.555 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: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -502.436598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.436598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.743239 (E_RNA) where: Base-Base interactions energy: -350.826 where: short stacking energy: -148.890 Base-Backbone interact. energy: -0.071 local terms energy: -151.847110 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -41.742 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: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -482.892576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.892576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.371370 (E_RNA) where: Base-Base interactions energy: -334.431 where: short stacking energy: -141.126 Base-Backbone interact. energy: -1.134 local terms energy: -147.805767 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -37.946 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: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -473.698546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.698546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.225094 (E_RNA) where: Base-Base interactions energy: -343.001 where: short stacking energy: -133.699 Base-Backbone interact. energy: 0.989 local terms energy: -132.213464 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -33.595 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: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -444.319729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.319729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.618597 (E_RNA) where: Base-Base interactions energy: -312.342 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.144 local terms energy: -132.132485 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -29.585 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: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -461.049737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.049737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.305521 (E_RNA) where: Base-Base interactions energy: -337.794 where: short stacking energy: -143.567 Base-Backbone interact. energy: -0.206 local terms energy: -123.305242 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -30.126 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: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -543.919465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.919465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.063297 (E_RNA) where: Base-Base interactions energy: -378.388 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.559 local terms energy: -165.115687 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -39.624 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: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -544.390603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.390603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.624019 (E_RNA) where: Base-Base interactions energy: -381.950 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.840 local terms energy: -161.834733 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -46.251 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: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -527.353309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.353309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.603307 (E_RNA) where: Base-Base interactions energy: -370.215 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.150 local terms energy: -157.237514 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -514.285252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.285252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.450623 (E_RNA) where: Base-Base interactions energy: -356.548 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.656 local terms energy: -157.246058 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -44.572 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: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -510.791442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.791442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.000106 (E_RNA) where: Base-Base interactions energy: -351.535 where: short stacking energy: -144.453 Base-Backbone interact. energy: -0.503 local terms energy: -158.961533 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -510.426973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.426973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.737847 (E_RNA) where: Base-Base interactions energy: -360.169 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.407 local terms energy: -150.161212 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -45.711 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: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -475.305610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.305610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.767930 (E_RNA) where: Base-Base interactions energy: -336.319 where: short stacking energy: -139.891 Base-Backbone interact. energy: -0.549 local terms energy: -138.900452 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -36.801 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -461.510756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.510756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.630568 (E_RNA) where: Base-Base interactions energy: -320.985 where: short stacking energy: -120.594 Base-Backbone interact. energy: -0.687 local terms energy: -139.957763 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -33.009 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: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -461.820823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.820823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.171665 (E_RNA) where: Base-Base interactions energy: -328.287 where: short stacking energy: -125.967 Base-Backbone interact. energy: 1.862 local terms energy: -135.746623 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -434.852457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.852457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.670500 (E_RNA) where: Base-Base interactions energy: -310.571 where: short stacking energy: -116.716 Base-Backbone interact. energy: -0.750 local terms energy: -124.350066 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -30.140 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: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -542.771218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.771218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.799756 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.162 local terms energy: -155.653042 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -542.431607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.431607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.695372 (E_RNA) where: Base-Base interactions energy: -375.613 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.428 local terms energy: -166.654800 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -43.544 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: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -544.267931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.267931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.433876 (E_RNA) where: Base-Base interactions energy: -387.789 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.182 local terms energy: -156.463375 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -44.691 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: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -522.791546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.791546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.108053 (E_RNA) where: Base-Base interactions energy: -363.063 where: short stacking energy: -153.555 Base-Backbone interact. energy: 0.825 local terms energy: -160.870934 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -45.225 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: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -491.632381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.632381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.942080 (E_RNA) where: Base-Base interactions energy: -354.292 where: short stacking energy: -153.385 Base-Backbone interact. energy: -1.140 local terms energy: -136.510543 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -39.615 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: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -493.136084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.136084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.394527 (E_RNA) where: Base-Base interactions energy: -338.704 where: short stacking energy: -147.881 Base-Backbone interact. energy: -0.344 local terms energy: -154.346722 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -43.677 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -497.761540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.761540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.871955 (E_RNA) where: Base-Base interactions energy: -356.213 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.013 local terms energy: -141.646102 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -42.498 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: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -485.283138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.283138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.390701 (E_RNA) where: Base-Base interactions energy: -337.329 where: short stacking energy: -130.323 Base-Backbone interact. energy: -1.288 local terms energy: -146.773410 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -38.011 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: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -477.783591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.783591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.969080 (E_RNA) where: Base-Base interactions energy: -343.658 where: short stacking energy: -129.611 Base-Backbone interact. energy: 0.207 local terms energy: -134.518216 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -36.446 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: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -444.281874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.281874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.959265 (E_RNA) where: Base-Base interactions energy: -320.647 where: short stacking energy: -119.484 Base-Backbone interact. energy: -0.264 local terms energy: -124.048045 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -542.436671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.436671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.447483 (E_RNA) where: Base-Base interactions energy: -384.696 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.194 local terms energy: -157.557848 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -552.012676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.012676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.439328 (E_RNA) where: Base-Base interactions energy: -380.139 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.006 local terms energy: -172.293975 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -531.923284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.923284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.173613 (E_RNA) where: Base-Base interactions energy: -377.108 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.147 local terms energy: -154.919030 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -515.582480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.582480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.849217 (E_RNA) where: Base-Base interactions energy: -367.998 where: short stacking energy: -156.268 Base-Backbone interact. energy: 0.078 local terms energy: -147.929020 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -44.436 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: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -510.961622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.961622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.192278 (E_RNA) where: Base-Base interactions energy: -355.318 where: short stacking energy: -148.085 Base-Backbone interact. energy: -0.832 local terms energy: -155.042260 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -46.431 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: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -487.839188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.839188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.000788 (E_RNA) where: Base-Base interactions energy: -336.532 where: short stacking energy: -137.104 Base-Backbone interact. energy: -0.572 local terms energy: -150.897516 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -42.307 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: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -486.735739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.735739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.878958 (E_RNA) where: Base-Base interactions energy: -341.701 where: short stacking energy: -144.043 Base-Backbone interact. energy: -0.152 local terms energy: -145.026159 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -37.470 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: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -475.817473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.817473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.019043 (E_RNA) where: Base-Base interactions energy: -339.751 where: short stacking energy: -144.270 Base-Backbone interact. energy: -0.138 local terms energy: -137.130276 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -459.302605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.302605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.735479 (E_RNA) where: Base-Base interactions energy: -328.936 where: short stacking energy: -134.822 Base-Backbone interact. energy: -0.146 local terms energy: -130.653053 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -457.950391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.950391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.107781 (E_RNA) where: Base-Base interactions energy: -339.284 where: short stacking energy: -130.620 Base-Backbone interact. energy: -0.516 local terms energy: -118.307132 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -32.743 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: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -535.903445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.903445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.995417 (E_RNA) where: Base-Base interactions energy: -378.921 where: short stacking energy: -146.318 Base-Backbone interact. energy: -1.586 local terms energy: -155.488519 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -34.563 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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -541.016656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.016656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.270438 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.090 local terms energy: -166.965564 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -47.188 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: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -530.266810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.266810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.388427 (E_RNA) where: Base-Base interactions energy: -364.115 where: short stacking energy: -152.744 Base-Backbone interact. energy: 0.412 local terms energy: -166.685150 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -511.968628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.968628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.257031 (E_RNA) where: Base-Base interactions energy: -366.593 where: short stacking energy: -144.579 Base-Backbone interact. energy: -0.935 local terms energy: -144.728199 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -36.483 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: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -499.869746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.869746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.145338 (E_RNA) where: Base-Base interactions energy: -351.057 where: short stacking energy: -151.097 Base-Backbone interact. energy: 0.118 local terms energy: -149.206156 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -43.104 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: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -485.700595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.700595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.037369 (E_RNA) where: Base-Base interactions energy: -344.699 where: short stacking energy: -136.462 Base-Backbone interact. energy: -0.142 local terms energy: -141.197053 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -34.882 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: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -467.954385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.954385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.984754 (E_RNA) where: Base-Base interactions energy: -328.956 where: short stacking energy: -122.415 Base-Backbone interact. energy: 0.021 local terms energy: -139.049647 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -33.852 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: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -472.472948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.472948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.417621 (E_RNA) where: Base-Base interactions energy: -319.823 where: short stacking energy: -134.989 Base-Backbone interact. energy: -1.488 local terms energy: -152.106202 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -471.951428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.951428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.403794 (E_RNA) where: Base-Base interactions energy: -330.636 where: short stacking energy: -137.134 Base-Backbone interact. energy: -0.179 local terms energy: -141.588779 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -40.494 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: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -441.312369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.312369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.645269 (E_RNA) where: Base-Base interactions energy: -312.442 where: short stacking energy: -127.860 Base-Backbone interact. energy: -0.351 local terms energy: -128.852016 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -33.948 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: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -538.106012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.106012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.493871 (E_RNA) where: Base-Base interactions energy: -379.662 where: short stacking energy: -152.511 Base-Backbone interact. energy: -0.177 local terms energy: -158.655126 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -535.022766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.022766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.245204 (E_RNA) where: Base-Base interactions energy: -374.007 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.003 local terms energy: -161.235003 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -45.501 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: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -518.433755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.433755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.825856 (E_RNA) where: Base-Base interactions energy: -372.522 where: short stacking energy: -156.734 Base-Backbone interact. energy: 0.007 local terms energy: -146.310356 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -40.373 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: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -515.061381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.061381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.621142 (E_RNA) where: Base-Base interactions energy: -364.415 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.210 local terms energy: -150.996590 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -41.570 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: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -513.980814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.980814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.302282 (E_RNA) where: Base-Base interactions energy: -358.835 where: short stacking energy: -143.857 Base-Backbone interact. energy: 0.951 local terms energy: -156.418371 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -41.594 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: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -512.980636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.980636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.279487 (E_RNA) where: Base-Base interactions energy: -352.933 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.818 local terms energy: -159.528185 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -45.413 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: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -467.626565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.626565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.069141 (E_RNA) where: Base-Base interactions energy: -329.399 where: short stacking energy: -133.123 Base-Backbone interact. energy: -0.056 local terms energy: -138.614727 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -32.251 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: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -486.579173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.579173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.126535 (E_RNA) where: Base-Base interactions energy: -340.704 where: short stacking energy: -144.483 Base-Backbone interact. energy: -0.357 local terms energy: -146.064950 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -37.144 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -468.842407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.842407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.107469 (E_RNA) where: Base-Base interactions energy: -325.033 where: short stacking energy: -124.513 Base-Backbone interact. energy: -1.500 local terms energy: -142.574603 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -33.830 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: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -454.877222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.877222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.095232 (E_RNA) where: Base-Base interactions energy: -317.652 where: short stacking energy: -121.956 Base-Backbone interact. energy: -0.335 local terms energy: -137.108076 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -34.746 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: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -552.873093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.873093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.028500 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.589 local terms energy: -158.694458 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -47.386 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: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -532.618964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.618964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.842002 (E_RNA) where: Base-Base interactions energy: -373.414 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.800 local terms energy: -158.628171 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -47.661 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: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -525.614161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.614161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.866260 (E_RNA) where: Base-Base interactions energy: -366.710 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.676 local terms energy: -158.480276 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -42.958 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: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -524.236677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.236677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.495322 (E_RNA) where: Base-Base interactions energy: -368.234 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.261 local terms energy: -156.000321 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -42.283 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: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -520.613067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.613067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.190883 (E_RNA) where: Base-Base interactions energy: -364.061 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.107 local terms energy: -157.022937 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -47.826 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: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -491.445312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.445312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.008139 (E_RNA) where: Base-Base interactions energy: -364.076 where: short stacking energy: -142.082 Base-Backbone interact. energy: 0.519 local terms energy: -128.451181 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -495.593022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.593022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.877505 (E_RNA) where: Base-Base interactions energy: -342.450 where: short stacking energy: -147.063 Base-Backbone interact. energy: 0.358 local terms energy: -153.786345 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -45.160 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: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -468.144920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.144920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.345358 (E_RNA) where: Base-Base interactions energy: -336.230 where: short stacking energy: -130.483 Base-Backbone interact. energy: -0.357 local terms energy: -131.758232 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -38.700 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: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -456.549136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.549136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.734057 (E_RNA) where: Base-Base interactions energy: -326.122 where: short stacking energy: -133.941 Base-Backbone interact. energy: -0.239 local terms energy: -130.373039 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -35.746 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: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -452.590083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.590083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.864898 (E_RNA) where: Base-Base interactions energy: -333.887 where: short stacking energy: -134.645 Base-Backbone interact. energy: -0.048 local terms energy: -118.930716 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -32.558 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: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -552.191357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.191357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.535658 (E_RNA) where: Base-Base interactions energy: -390.254 where: short stacking energy: -164.505 Base-Backbone interact. energy: 0.167 local terms energy: -162.448166 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -530.559974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.559974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.768638 (E_RNA) where: Base-Base interactions energy: -372.348 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.528 local terms energy: -157.892271 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -37.624 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: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -537.250873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.250873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.775369 (E_RNA) where: Base-Base interactions energy: -378.092 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.747 local terms energy: -158.936134 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -45.955 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: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -530.736238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.736238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.911916 (E_RNA) where: Base-Base interactions energy: -373.568 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.118 local terms energy: -157.226145 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -46.199 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: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -499.771790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.771790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.924368 (E_RNA) where: Base-Base interactions energy: -352.620 where: short stacking energy: -138.373 Base-Backbone interact. energy: -0.229 local terms energy: -147.074825 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -35.294 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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -493.698995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.698995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.137242 (E_RNA) where: Base-Base interactions energy: -344.491 where: short stacking energy: -148.765 Base-Backbone interact. energy: -0.022 local terms energy: -149.624298 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -43.865 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: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -486.272596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.272596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.332666 (E_RNA) where: Base-Base interactions energy: -339.807 where: short stacking energy: -146.912 Base-Backbone interact. energy: -0.368 local terms energy: -146.157119 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -490.211488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.211488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.380389 (E_RNA) where: Base-Base interactions energy: -352.990 where: short stacking energy: -141.313 Base-Backbone interact. energy: -0.167 local terms energy: -137.223464 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -41.274 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: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -456.659473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.659473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.872110 (E_RNA) where: Base-Base interactions energy: -329.438 where: short stacking energy: -131.330 Base-Backbone interact. energy: -0.017 local terms energy: -127.417050 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -33.194 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: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -448.779518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.779518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.066754 (E_RNA) where: Base-Base interactions energy: -320.590 where: short stacking energy: -122.792 Base-Backbone interact. energy: -0.324 local terms energy: -128.152750 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -32.577 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: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -544.952935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.952935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.042174 (E_RNA) where: Base-Base interactions energy: -386.385 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.542 local terms energy: -158.114575 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -43.566 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -533.210215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.210215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.210215 (E_RNA) where: Base-Base interactions energy: -377.007 where: short stacking energy: -161.790 Base-Backbone interact. energy: 0.599 local terms energy: -156.802526 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -542.953144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.953144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159866 (E_RNA) where: Base-Base interactions energy: -387.063 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.049 local terms energy: -156.047618 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -45.363 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: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -529.084238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.084238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.236754 (E_RNA) where: Base-Base interactions energy: -376.504 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.111 local terms energy: -152.621769 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -42.221 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: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -507.253874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.253874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.705268 (E_RNA) where: Base-Base interactions energy: -355.527 where: short stacking energy: -144.159 Base-Backbone interact. energy: -1.320 local terms energy: -150.858724 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -37.324 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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -501.174977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.174977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.263164 (E_RNA) where: Base-Base interactions energy: -353.398 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.297 local terms energy: -147.567816 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -43.212 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: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -477.936960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.936960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.292115 (E_RNA) where: Base-Base interactions energy: -329.051 where: short stacking energy: -132.289 Base-Backbone interact. energy: -0.941 local terms energy: -148.299983 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -33.142 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: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -477.323127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.323127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.424091 (E_RNA) where: Base-Base interactions energy: -347.482 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.106 local terms energy: -129.837042 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -473.630349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.630349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.837226 (E_RNA) where: Base-Base interactions energy: -334.535 where: short stacking energy: -125.210 Base-Backbone interact. energy: -0.234 local terms energy: -139.068601 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -35.465 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: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -445.270147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.270147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.610493 (E_RNA) where: Base-Base interactions energy: -310.224 where: short stacking energy: -118.299 Base-Backbone interact. energy: 0.527 local terms energy: -135.913604 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -553.383136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.383136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.431473 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.020 local terms energy: -154.648730 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -45.882 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: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -539.499228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.499228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.615459 (E_RNA) where: Base-Base interactions energy: -376.155 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.163 local terms energy: -163.296664 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -44.884 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: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -529.702015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.702015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.835758 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -155.441 Base-Backbone interact. energy: -1.417 local terms energy: -158.579514 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -41.835 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: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -516.564667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.564667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.997463 (E_RNA) where: Base-Base interactions energy: -353.532 where: short stacking energy: -148.853 Base-Backbone interact. energy: 0.430 local terms energy: -163.894966 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -42.564 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: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -485.677944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.677944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.907392 (E_RNA) where: Base-Base interactions energy: -347.065 where: short stacking energy: -146.219 Base-Backbone interact. energy: 2.085 local terms energy: -140.928038 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -40.169 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: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -486.242838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.242838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.667839 (E_RNA) where: Base-Base interactions energy: -331.142 where: short stacking energy: -136.251 Base-Backbone interact. energy: -0.109 local terms energy: -155.416681 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -493.178691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.178691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.652393 (E_RNA) where: Base-Base interactions energy: -352.004 where: short stacking energy: -145.582 Base-Backbone interact. energy: -0.755 local terms energy: -140.893125 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -473.968282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.968282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.260215 (E_RNA) where: Base-Base interactions energy: -332.203 where: short stacking energy: -138.002 Base-Backbone interact. energy: -0.334 local terms energy: -141.722742 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -37.202 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: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -469.668869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.668869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.809531 (E_RNA) where: Base-Base interactions energy: -326.956 where: short stacking energy: -129.750 Base-Backbone interact. energy: -0.232 local terms energy: -142.622440 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -32.077 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -455.002028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.002028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.419585 (E_RNA) where: Base-Base interactions energy: -320.104 where: short stacking energy: -129.629 Base-Backbone interact. energy: -0.763 local terms energy: -134.553180 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -31.903 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: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -539.841279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.841279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.021202 (E_RNA) where: Base-Base interactions energy: -375.051 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.063 local terms energy: -164.907696 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -41.988 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -545.962269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.962269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.037819 (E_RNA) where: Base-Base interactions energy: -385.476 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.307 local terms energy: -160.253970 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -45.261 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: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -516.827368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.827368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.175271 (E_RNA) where: Base-Base interactions energy: -369.388 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.581 local terms energy: -147.206297 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -38.959 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: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -506.656799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.656799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.884849 (E_RNA) where: Base-Base interactions energy: -348.940 where: short stacking energy: -144.165 Base-Backbone interact. energy: -0.289 local terms energy: -157.655533 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -41.748 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: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -504.095121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.095121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.272625 (E_RNA) where: Base-Base interactions energy: -364.940 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.107 local terms energy: -139.225314 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -39.217 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: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -505.002909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.002909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.444535 (E_RNA) where: Base-Base interactions energy: -352.458 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.160 local terms energy: -152.826562 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -44.227 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: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -496.874760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.874760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.178338 (E_RNA) where: Base-Base interactions energy: -352.982 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.401 local terms energy: -143.795269 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -41.807 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: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -484.397337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.397337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.715407 (E_RNA) where: Base-Base interactions energy: -333.991 where: short stacking energy: -141.088 Base-Backbone interact. energy: -0.045 local terms energy: -150.678999 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -37.109 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: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -491.930757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.930757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.994783 (E_RNA) where: Base-Base interactions energy: -341.919 where: short stacking energy: -133.495 Base-Backbone interact. energy: -0.033 local terms energy: -150.042503 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -475.937650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.937650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.205257 (E_RNA) where: Base-Base interactions energy: -343.048 where: short stacking energy: -143.982 Base-Backbone interact. energy: -0.447 local terms energy: -132.709691 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -39.685 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -558.378605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.378605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.772916 (E_RNA) where: Base-Base interactions energy: -396.722 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.489 local terms energy: -161.561747 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -46.418 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: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -535.313813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.313813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.550324 (E_RNA) where: Base-Base interactions energy: -376.163 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.311 local terms energy: -159.076574 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -41.473 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: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -533.428456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.428456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.904973 (E_RNA) where: Base-Base interactions energy: -373.882 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.147 local terms energy: -159.875434 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -511.311046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.311046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.497236 (E_RNA) where: Base-Base interactions energy: -360.104 where: short stacking energy: -153.226 Base-Backbone interact. energy: 0.537 local terms energy: -151.930552 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -44.248 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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -499.130678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.130678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.338573 (E_RNA) where: Base-Base interactions energy: -346.203 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.006 local terms energy: -153.130278 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -44.727 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: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -498.767254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.767254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.341188 (E_RNA) where: Base-Base interactions energy: -349.276 where: short stacking energy: -146.296 Base-Backbone interact. energy: -0.547 local terms energy: -149.517775 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -37.783 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: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -489.896497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.896497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.082427 (E_RNA) where: Base-Base interactions energy: -344.715 where: short stacking energy: -146.565 Base-Backbone interact. energy: -0.303 local terms energy: -145.064906 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -37.211 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: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -463.979936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.979936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.518716 (E_RNA) where: Base-Base interactions energy: -330.821 where: short stacking energy: -131.136 Base-Backbone interact. energy: 1.060 local terms energy: -134.758349 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -474.342506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.342506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.849750 (E_RNA) where: Base-Base interactions energy: -329.220 where: short stacking energy: -135.338 Base-Backbone interact. energy: -0.120 local terms energy: -145.509233 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -453.827198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.827198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.421679 (E_RNA) where: Base-Base interactions energy: -338.432 where: short stacking energy: -136.307 Base-Backbone interact. energy: -0.736 local terms energy: -115.253397 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -550.414655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.414655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.539745 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.560 local terms energy: -154.702446 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -43.439 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: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -538.977616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.977616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.359744 (E_RNA) where: Base-Base interactions energy: -378.367 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.046 local terms energy: -160.946177 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -44.874 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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -539.787309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.787309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.989529 (E_RNA) where: Base-Base interactions energy: -380.078 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.394 local terms energy: -159.517556 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -45.497 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: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -539.141442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.141442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.302510 (E_RNA) where: Base-Base interactions energy: -387.814 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.221 local terms energy: -151.267147 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -43.620 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: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -513.407498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.407498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.923898 (E_RNA) where: Base-Base interactions energy: -358.825 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.025 local terms energy: -155.073268 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -492.372817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.372817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.565885 (E_RNA) where: Base-Base interactions energy: -352.005 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.022 local terms energy: -140.538682 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -40.272 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: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -484.689820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.689820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.855249 (E_RNA) where: Base-Base interactions energy: -338.983 where: short stacking energy: -137.169 Base-Backbone interact. energy: -0.439 local terms energy: -145.433200 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -36.122 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: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -497.619749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.619749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.699778 (E_RNA) where: Base-Base interactions energy: -365.235 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.027 local terms energy: -132.437503 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -42.849 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: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -488.462516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.462516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.400980 (E_RNA) where: Base-Base interactions energy: -336.108 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.680 local terms energy: -152.612234 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -454.671401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.671401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.324597 (E_RNA) where: Base-Base interactions energy: -330.317 where: short stacking energy: -131.882 Base-Backbone interact. energy: -1.654 local terms energy: -123.354113 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -32.541 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: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -558.349123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.349123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.481868 (E_RNA) where: Base-Base interactions energy: -391.553 where: short stacking energy: -173.500 Base-Backbone interact. energy: 1.115 local terms energy: -168.044039 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -49.969 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: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -542.765873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.765873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.940811 (E_RNA) where: Base-Base interactions energy: -387.676 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.162 local terms energy: -155.102887 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -522.261696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.261696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.476410 (E_RNA) where: Base-Base interactions energy: -371.688 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.025 local terms energy: -150.763344 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -513.509188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.509188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.593346 (E_RNA) where: Base-Base interactions energy: -380.750 where: short stacking energy: -152.335 Base-Backbone interact. energy: 4.371 local terms energy: -137.214304 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -36.765 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: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -519.055525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.055525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.315216 (E_RNA) where: Base-Base interactions energy: -366.891 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.915 local terms energy: -151.509672 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -42.167 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: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -485.645148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.645148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.881936 (E_RNA) where: Base-Base interactions energy: -344.785 where: short stacking energy: -140.377 Base-Backbone interact. energy: -0.569 local terms energy: -140.527908 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -38.574 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: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -491.420749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.420749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.744699 (E_RNA) where: Base-Base interactions energy: -348.053 where: short stacking energy: -144.040 Base-Backbone interact. energy: -0.127 local terms energy: -143.565328 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -46.299 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: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -471.118567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.118567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.336311 (E_RNA) where: Base-Base interactions energy: -340.242 where: short stacking energy: -144.243 Base-Backbone interact. energy: -0.004 local terms energy: -131.090175 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -40.189 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: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -464.497136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.497136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.165154 (E_RNA) where: Base-Base interactions energy: -328.750 where: short stacking energy: -127.078 Base-Backbone interact. energy: 0.173 local terms energy: -136.587660 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -461.337259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.337259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.198734 (E_RNA) where: Base-Base interactions energy: -319.304 where: short stacking energy: -129.229 Base-Backbone interact. energy: -0.279 local terms energy: -142.615880 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -27.952 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: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -546.661485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.661485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.861529 (E_RNA) where: Base-Base interactions energy: -371.790 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.189 local terms energy: -174.882546 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -42.303 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: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -544.329601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.329601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.367223 (E_RNA) where: Base-Base interactions energy: -375.801 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.728 local terms energy: -167.838036 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -538.259493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.259493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.408423 (E_RNA) where: Base-Base interactions energy: -381.952 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.859 local terms energy: -155.597642 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -41.878 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: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -507.772230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.772230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.897859 (E_RNA) where: Base-Base interactions energy: -356.176 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.005 local terms energy: -151.716649 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -44.205 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: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -503.495074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.495074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.064098 (E_RNA) where: Base-Base interactions energy: -355.232 where: short stacking energy: -150.667 Base-Backbone interact. energy: 0.162 local terms energy: -148.994263 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -492.582370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.582370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.961651 (E_RNA) where: Base-Base interactions energy: -347.494 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.322 local terms energy: -145.146313 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -40.502 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: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -481.935373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.935373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.340214 (E_RNA) where: Base-Base interactions energy: -336.997 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.405 local terms energy: -144.938131 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -475.962499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.962499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.163900 (E_RNA) where: Base-Base interactions energy: -336.537 where: short stacking energy: -138.063 Base-Backbone interact. energy: -0.697 local terms energy: -138.930144 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -38.626 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: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -487.423937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.423937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.915351 (E_RNA) where: Base-Base interactions energy: -348.334 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.078 local terms energy: -139.503530 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -452.202388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.202388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.774967 (E_RNA) where: Base-Base interactions energy: -332.194 where: short stacking energy: -136.128 Base-Backbone interact. energy: -0.016 local terms energy: -120.564904 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -34.928 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: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -541.172786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.172786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.221842 (E_RNA) where: Base-Base interactions energy: -375.417 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.273 local terms energy: -165.531413 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -41.361 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: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -539.576405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.576405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.798525 (E_RNA) where: Base-Base interactions energy: -371.800 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.035 local terms energy: -167.963376 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -46.496 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: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -530.127866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.127866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.071085 (E_RNA) where: Base-Base interactions energy: -372.126 where: short stacking energy: -157.992 Base-Backbone interact. energy: -1.495 local terms energy: -157.450341 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -48.612 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: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -526.471404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.471404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.755540 (E_RNA) where: Base-Base interactions energy: -369.816 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.249 local terms energy: -156.690518 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -46.413 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: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -514.312276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.312276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.761019 (E_RNA) where: Base-Base interactions energy: -360.187 where: short stacking energy: -156.574 Base-Backbone interact. energy: 2.067 local terms energy: -156.640580 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -497.762145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.762145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.528448 (E_RNA) where: Base-Base interactions energy: -347.384 where: short stacking energy: -142.462 Base-Backbone interact. energy: -0.763 local terms energy: -150.381057 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -41.582 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: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -504.175539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.175539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.704476 (E_RNA) where: Base-Base interactions energy: -346.746 where: short stacking energy: -141.150 Base-Backbone interact. energy: -0.566 local terms energy: -157.393062 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -40.268 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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -485.979839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.979839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.095759 (E_RNA) where: Base-Base interactions energy: -339.116 where: short stacking energy: -144.309 Base-Backbone interact. energy: -0.027 local terms energy: -146.951885 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -42.823 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: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -459.626359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.626359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.798833 (E_RNA) where: Base-Base interactions energy: -325.542 where: short stacking energy: -135.043 Base-Backbone interact. energy: 1.753 local terms energy: -136.009311 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -40.286 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: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -456.859920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.859920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.104340 (E_RNA) where: Base-Base interactions energy: -338.419 where: short stacking energy: -132.785 Base-Backbone interact. energy: -0.065 local terms energy: -118.620457 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -37.041 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: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -547.421384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.421384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.509596 (E_RNA) where: Base-Base interactions energy: -382.393 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.166 local terms energy: -164.950705 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.119 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: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -543.093411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.093411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.343706 (E_RNA) where: Base-Base interactions energy: -390.105 where: short stacking energy: -167.099 Base-Backbone interact. energy: 1.063 local terms energy: -154.301528 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -46.557 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -518.999579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.999579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.305203 (E_RNA) where: Base-Base interactions energy: -364.978 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.244 local terms energy: -154.083668 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -522.338487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.338487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.534385 (E_RNA) where: Base-Base interactions energy: -374.723 where: short stacking energy: -151.729 Base-Backbone interact. energy: 0.637 local terms energy: -148.448038 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -501.243929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.243929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.570097 (E_RNA) where: Base-Base interactions energy: -348.474 where: short stacking energy: -149.003 Base-Backbone interact. energy: -1.948 local terms energy: -151.148204 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -491.823582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.823582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.188970 (E_RNA) where: Base-Base interactions energy: -350.599 where: short stacking energy: -141.822 Base-Backbone interact. energy: 0.723 local terms energy: -142.313695 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -488.565021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.565021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.056972 (E_RNA) where: Base-Base interactions energy: -351.130 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.025 local terms energy: -137.901830 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -40.311 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: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -471.567286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.567286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.294502 (E_RNA) where: Base-Base interactions energy: -335.021 where: short stacking energy: -135.617 Base-Backbone interact. energy: -0.252 local terms energy: -137.022062 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -39.054 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: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -464.580647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.580647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.701949 (E_RNA) where: Base-Base interactions energy: -330.163 where: short stacking energy: -132.090 Base-Backbone interact. energy: 2.409 local terms energy: -136.948312 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -36.473 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: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -435.641881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.641881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.251626 (E_RNA) where: Base-Base interactions energy: -307.293 where: short stacking energy: -121.483 Base-Backbone interact. energy: -0.992 local terms energy: -127.966391 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -556.781439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.781439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.852170 (E_RNA) where: Base-Base interactions energy: -381.824 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.478 local terms energy: -174.549967 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -47.230 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: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -547.207247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.207247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.406470 (E_RNA) where: Base-Base interactions energy: -387.475 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.201 local terms energy: -159.730135 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -533.852285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.852285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.111030 (E_RNA) where: Base-Base interactions energy: -371.767 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.044 local terms energy: -162.299898 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -47.777 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -523.928171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.928171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.094710 (E_RNA) where: Base-Base interactions energy: -363.064 where: short stacking energy: -147.522 Base-Backbone interact. energy: -0.318 local terms energy: -160.713360 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -38.394 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: 216 Temperature: 1.100000 Total energy: -499.964277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.964277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.026235 (E_RNA) where: Base-Base interactions energy: -350.820 where: short stacking energy: -142.757 Base-Backbone interact. energy: -0.285 local terms energy: -148.921996 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -498.864406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.864406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.203307 (E_RNA) where: Base-Base interactions energy: -348.510 where: short stacking energy: -144.940 Base-Backbone interact. energy: -0.108 local terms energy: -150.584468 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -36.318 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: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -464.491302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.491302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.282447 (E_RNA) where: Base-Base interactions energy: -330.348 where: short stacking energy: -130.275 Base-Backbone interact. energy: 0.212 local terms energy: -135.146469 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -33.478 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: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -475.648221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.648221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.156480 (E_RNA) where: Base-Base interactions energy: -337.332 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.912 local terms energy: -137.912634 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -474.976100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.976100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.395254 (E_RNA) where: Base-Base interactions energy: -342.034 where: short stacking energy: -140.480 Base-Backbone interact. energy: -0.874 local terms energy: -132.487853 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -41.960 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: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -461.935034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.935034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.468476 (E_RNA) where: Base-Base interactions energy: -335.582 where: short stacking energy: -135.782 Base-Backbone interact. energy: -0.665 local terms energy: -126.221595 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -34.417 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: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -544.162973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.162973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.196639 (E_RNA) where: Base-Base interactions energy: -380.706 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.879 local terms energy: -162.611659 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -535.162655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.162655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.318758 (E_RNA) where: Base-Base interactions energy: -369.440 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.122 local terms energy: -165.757063 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -44.780 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: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -536.353329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.353329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.430135 (E_RNA) where: Base-Base interactions energy: -367.798 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.341 local terms energy: -168.291710 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -520.732449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.732449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.305224 (E_RNA) where: Base-Base interactions energy: -361.845 where: short stacking energy: -152.758 Base-Backbone interact. energy: -1.542 local terms energy: -157.918672 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -42.389 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: 217 Temperature: 1.100000 Total energy: -523.740721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.740721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.174646 (E_RNA) where: Base-Base interactions energy: -360.495 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.225 local terms energy: -163.454898 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -502.290929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.290929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.712360 (E_RNA) where: Base-Base interactions energy: -349.981 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.672 local terms energy: -152.058920 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -472.925539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.925539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.058190 (E_RNA) where: Base-Base interactions energy: -342.584 where: short stacking energy: -144.208 Base-Backbone interact. energy: 2.225 local terms energy: -132.699488 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -38.223 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: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -465.699750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.699750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.000216 (E_RNA) where: Base-Base interactions energy: -327.835 where: short stacking energy: -129.530 Base-Backbone interact. energy: -0.046 local terms energy: -138.118974 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -32.945 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: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -451.899711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.899711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.387711 (E_RNA) where: Base-Base interactions energy: -330.714 where: short stacking energy: -130.163 Base-Backbone interact. energy: -0.153 local terms energy: -121.520626 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -39.562 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: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -447.230566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.230566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.785154 (E_RNA) where: Base-Base interactions energy: -324.523 where: short stacking energy: -134.789 Base-Backbone interact. energy: -1.278 local terms energy: -121.984226 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -535.507208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.507208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.464564 (E_RNA) where: Base-Base interactions energy: -374.157 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.008 local terms energy: -162.299725 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -41.870 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: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -545.765003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.765003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.855262 (E_RNA) where: Base-Base interactions energy: -387.332 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.066 local terms energy: -158.457402 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -535.022697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.022697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.612553 (E_RNA) where: Base-Base interactions energy: -372.881 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.262 local terms energy: -162.469973 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -494.570597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.570597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.717033 (E_RNA) where: Base-Base interactions energy: -348.048 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.701 local terms energy: -145.968393 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -34.898 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: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -503.458832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.458832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.788152 (E_RNA) where: Base-Base interactions energy: -349.324 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.420 local terms energy: -154.044085 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -44.159 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: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -494.211011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.211011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.610175 (E_RNA) where: Base-Base interactions energy: -340.893 where: short stacking energy: -144.360 Base-Backbone interact. energy: -0.080 local terms energy: -153.637353 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -477.374094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.374094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.701293 (E_RNA) where: Base-Base interactions energy: -335.309 where: short stacking energy: -134.351 Base-Backbone interact. energy: -0.117 local terms energy: -142.274962 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -35.473 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: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -459.528782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.528782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.316000 (E_RNA) where: Base-Base interactions energy: -320.881 where: short stacking energy: -129.318 Base-Backbone interact. energy: -0.424 local terms energy: -139.011163 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -449.333312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.333312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.830973 (E_RNA) where: Base-Base interactions energy: -310.976 where: short stacking energy: -118.465 Base-Backbone interact. energy: -0.153 local terms energy: -138.701520 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -466.975711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.975711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.019606 (E_RNA) where: Base-Base interactions energy: -332.042 where: short stacking energy: -130.281 Base-Backbone interact. energy: -0.112 local terms energy: -134.865737 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -36.841 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: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -536.706976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.706976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.870705 (E_RNA) where: Base-Base interactions energy: -371.505 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.012 local terms energy: -165.353852 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -40.705 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: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -537.660934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.660934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.857762 (E_RNA) where: Base-Base interactions energy: -371.143 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.172 local terms energy: -166.543252 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -43.587 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: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -525.807061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.807061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.078544 (E_RNA) where: Base-Base interactions energy: -370.187 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.195 local terms energy: -155.696887 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -522.139620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.139620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.368921 (E_RNA) where: Base-Base interactions energy: -364.821 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.031 local terms energy: -157.516792 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -500.272144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.272144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.694538 (E_RNA) where: Base-Base interactions energy: -358.626 where: short stacking energy: -146.033 Base-Backbone interact. energy: -0.950 local terms energy: -141.119175 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -42.285 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: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -500.113674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.113674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.622633 (E_RNA) where: Base-Base interactions energy: -354.973 where: short stacking energy: -149.068 Base-Backbone interact. energy: -0.564 local terms energy: -145.085353 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -464.099117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.099117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.292619 (E_RNA) where: Base-Base interactions energy: -325.745 where: short stacking energy: -129.375 Base-Backbone interact. energy: -1.000 local terms energy: -137.546877 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -36.583 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: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -481.234107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.234107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.261916 (E_RNA) where: Base-Base interactions energy: -348.009 where: short stacking energy: -151.852 Base-Backbone interact. energy: 2.073 local terms energy: -136.326257 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -448.449370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.449370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.158841 (E_RNA) where: Base-Base interactions energy: -315.735 where: short stacking energy: -118.582 Base-Backbone interact. energy: -0.730 local terms energy: -132.693990 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -488.467001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.467001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.536020 (E_RNA) where: Base-Base interactions energy: -346.128 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.034 local terms energy: -142.374284 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -549.441056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.441056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.649798 (E_RNA) where: Base-Base interactions energy: -384.039 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.749 local terms energy: -164.861437 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -49.323 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: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -528.351632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.351632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.438474 (E_RNA) where: Base-Base interactions energy: -364.839 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.027 local terms energy: -163.572223 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -47.397 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: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -536.765692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.765692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.938290 (E_RNA) where: Base-Base interactions energy: -367.558 where: short stacking energy: -155.130 Base-Backbone interact. energy: 0.380 local terms energy: -169.760202 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -47.607 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: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -514.762854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.762854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.070872 (E_RNA) where: Base-Base interactions energy: -364.437 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.180 local terms energy: -150.453562 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -41.039 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: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -530.592228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.592228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.912559 (E_RNA) where: Base-Base interactions energy: -379.697 where: short stacking energy: -165.899 Base-Backbone interact. energy: 0.115 local terms energy: -151.330033 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -493.384425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.384425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.055031 (E_RNA) where: Base-Base interactions energy: -346.058 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.148 local terms energy: -147.849458 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -39.434 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: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -476.284333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.284333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.529823 (E_RNA) where: Base-Base interactions energy: -333.807 where: short stacking energy: -135.565 Base-Backbone interact. energy: -0.964 local terms energy: -141.758841 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -479.358491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.358491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.749303 (E_RNA) where: Base-Base interactions energy: -339.396 where: short stacking energy: -138.644 Base-Backbone interact. energy: 0.014 local terms energy: -140.367310 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -38.880 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -465.670451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.670451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.200561 (E_RNA) where: Base-Base interactions energy: -327.973 where: short stacking energy: -142.758 Base-Backbone interact. energy: -0.378 local terms energy: -138.849288 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -471.915400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.915400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.039084 (E_RNA) where: Base-Base interactions energy: -333.872 where: short stacking energy: -127.975 Base-Backbone interact. energy: -0.442 local terms energy: -137.724713 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -36.536 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: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -550.958915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.958915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.981839 (E_RNA) where: Base-Base interactions energy: -388.236 where: short stacking energy: -165.005 Base-Backbone interact. energy: -1.095 local terms energy: -161.650971 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.023 (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: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -529.623880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.623880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.975001 (E_RNA) where: Base-Base interactions energy: -367.839 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.348 local terms energy: -161.787356 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -42.693 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -524.790562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.790562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.915499 (E_RNA) where: Base-Base interactions energy: -370.931 where: short stacking energy: -150.671 Base-Backbone interact. energy: -0.012 local terms energy: -153.972553 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -41.768 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: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -519.222179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.222179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.360137 (E_RNA) where: Base-Base interactions energy: -367.106 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.271 local terms energy: -151.983525 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -41.120 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: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -502.090365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.090365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.133217 (E_RNA) where: Base-Base interactions energy: -355.509 where: short stacking energy: -152.206 Base-Backbone interact. energy: -0.137 local terms energy: -146.487259 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -485.333185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.333185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.697145 (E_RNA) where: Base-Base interactions energy: -342.206 where: short stacking energy: -141.532 Base-Backbone interact. energy: 0.856 local terms energy: -144.346944 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -42.137 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: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -474.980976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.980976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.197093 (E_RNA) where: Base-Base interactions energy: -336.091 where: short stacking energy: -136.173 Base-Backbone interact. energy: -0.328 local terms energy: -138.778747 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -34.126 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: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -468.882130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.882130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.134037 (E_RNA) where: Base-Base interactions energy: -338.964 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.186 local terms energy: -129.983844 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -37.786 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -474.162602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.162602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.522779 (E_RNA) where: Base-Base interactions energy: -343.603 where: short stacking energy: -139.545 Base-Backbone interact. energy: -0.075 local terms energy: -130.844783 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -443.826718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.826718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.162079 (E_RNA) where: Base-Base interactions energy: -315.188 where: short stacking energy: -122.172 Base-Backbone interact. energy: -0.360 local terms energy: -128.613686 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -33.729 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: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -540.249660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.249660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.256251 (E_RNA) where: Base-Base interactions energy: -371.393 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.585 local terms energy: -168.277869 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -544.580559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.580559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.750235 (E_RNA) where: Base-Base interactions energy: -388.220 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.014 local terms energy: -156.516300 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -540.539039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.539039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.612637 (E_RNA) where: Base-Base interactions energy: -378.544 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.180 local terms energy: -161.888575 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -43.019 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: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -535.721413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.721413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.778304 (E_RNA) where: Base-Base interactions energy: -376.995 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.728 local terms energy: -158.056019 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -499.676128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.676128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.923884 (E_RNA) where: Base-Base interactions energy: -361.814 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.370 local terms energy: -137.739607 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -487.462775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.462775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.165623 (E_RNA) where: Base-Base interactions energy: -345.462 where: short stacking energy: -147.316 Base-Backbone interact. energy: -0.010 local terms energy: -142.693448 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -41.794 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: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -481.413405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.413405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.853982 (E_RNA) where: Base-Base interactions energy: -349.856 where: short stacking energy: -138.880 Base-Backbone interact. energy: -0.112 local terms energy: -131.885511 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -33.378 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: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -470.984648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.984648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.219193 (E_RNA) where: Base-Base interactions energy: -338.542 where: short stacking energy: -131.665 Base-Backbone interact. energy: -1.319 local terms energy: -131.358048 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -36.560 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: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -463.007850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.007850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.318389 (E_RNA) where: Base-Base interactions energy: -331.642 where: short stacking energy: -137.366 Base-Backbone interact. energy: 0.204 local terms energy: -131.880884 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -470.889759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.889759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.105443 (E_RNA) where: Base-Base interactions energy: -337.185 where: short stacking energy: -142.739 Base-Backbone interact. energy: -0.644 local terms energy: -133.277160 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -43.327 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: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -546.257740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.257740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.317216 (E_RNA) where: Base-Base interactions energy: -379.123 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.099 local terms energy: -167.094579 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -47.331 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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -534.210714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.210714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.382958 (E_RNA) where: Base-Base interactions energy: -373.050 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.264 local terms energy: -161.068615 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -44.295 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: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -535.038833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.038833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.266823 (E_RNA) where: Base-Base interactions energy: -377.001 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.793 local terms energy: -157.472833 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -49.244 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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -518.746979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.746979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.365133 (E_RNA) where: Base-Base interactions energy: -356.928 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.011 local terms energy: -162.426384 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -42.656 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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -499.461869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.461869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.825239 (E_RNA) where: Base-Base interactions energy: -349.734 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.869 local terms energy: -149.222333 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -41.560 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: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -481.960829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.960829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.565902 (E_RNA) where: Base-Base interactions energy: -335.066 where: short stacking energy: -138.719 Base-Backbone interact. energy: -0.043 local terms energy: -147.456772 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -37.800 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: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -480.105198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.105198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.217447 (E_RNA) where: Base-Base interactions energy: -346.597 where: short stacking energy: -139.736 Base-Backbone interact. energy: -0.056 local terms energy: -133.564478 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -40.302 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: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -482.032393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.032393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.204613 (E_RNA) where: Base-Base interactions energy: -345.853 where: short stacking energy: -137.916 Base-Backbone interact. energy: -0.742 local terms energy: -135.608986 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -34.549 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: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -460.601750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.601750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.690922 (E_RNA) where: Base-Base interactions energy: -332.246 where: short stacking energy: -126.953 Base-Backbone interact. energy: -0.756 local terms energy: -127.688867 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -32.582 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: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -448.527391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.527391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.926024 (E_RNA) where: Base-Base interactions energy: -325.609 where: short stacking energy: -139.188 Base-Backbone interact. energy: -1.588 local terms energy: -121.729338 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -32.079 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: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -557.161473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.161473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.378343 (E_RNA) where: Base-Base interactions energy: -390.888 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.306 local terms energy: -166.184636 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -42.229 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -543.687883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.687883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.737363 (E_RNA) where: Base-Base interactions energy: -376.801 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.001 local terms energy: -166.935506 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -47.456 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: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -546.121670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.121670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.213781 (E_RNA) where: Base-Base interactions energy: -389.044 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.006 local terms energy: -157.164507 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.844 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: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -528.931185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.931185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.124919 (E_RNA) where: Base-Base interactions energy: -371.072 where: short stacking energy: -151.454 Base-Backbone interact. energy: -0.082 local terms energy: -157.970930 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -43.453 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: 224 Temperature: 1.100000 Total energy: -497.774280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.774280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.879048 (E_RNA) where: Base-Base interactions energy: -339.826 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.171 local terms energy: -157.882178 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -514.347150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.347150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.756657 (E_RNA) where: Base-Base interactions energy: -353.058 where: short stacking energy: -146.951 Base-Backbone interact. energy: -0.698 local terms energy: -161.000478 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -44.420 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: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -492.873054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.873054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.257958 (E_RNA) where: Base-Base interactions energy: -353.948 where: short stacking energy: -144.495 Base-Backbone interact. energy: -0.133 local terms energy: -139.176523 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -36.621 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: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -457.933710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.933710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.314131 (E_RNA) where: Base-Base interactions energy: -326.570 where: short stacking energy: -128.850 Base-Backbone interact. energy: -0.503 local terms energy: -131.241750 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -34.964 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: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -438.038385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.038385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.486390 (E_RNA) where: Base-Base interactions energy: -309.663 where: short stacking energy: -121.749 Base-Backbone interact. energy: -0.425 local terms energy: -128.398765 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -443.384026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.384026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.840767 (E_RNA) where: Base-Base interactions energy: -315.065 where: short stacking energy: -124.818 Base-Backbone interact. energy: 1.188 local terms energy: -129.963162 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -543.965219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.965219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.073460 (E_RNA) where: Base-Base interactions energy: -390.502 where: short stacking energy: -162.099 Base-Backbone interact. energy: 1.265 local terms energy: -154.836895 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -44.980 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: 225 Temperature: 0.950000 Total energy: -543.494210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.494210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.916581 (E_RNA) where: Base-Base interactions energy: -378.163 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.064 local terms energy: -165.689146 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -524.303573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.303573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.561619 (E_RNA) where: Base-Base interactions energy: -367.752 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.096 local terms energy: -156.713018 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -49.029 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: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -514.415067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.415067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.655963 (E_RNA) where: Base-Base interactions energy: -356.647 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.040 local terms energy: -157.968127 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -43.711 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: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -508.547826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.547826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.671249 (E_RNA) where: Base-Base interactions energy: -362.302 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.275 local terms energy: -146.094328 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -38.368 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: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -507.923794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.923794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.066038 (E_RNA) where: Base-Base interactions energy: -357.853 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.066 local terms energy: -150.146491 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -484.219627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.219627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.508738 (E_RNA) where: Base-Base interactions energy: -345.822 where: short stacking energy: -136.317 Base-Backbone interact. energy: -1.127 local terms energy: -137.560309 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -38.081 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: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -465.791915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.791915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.602625 (E_RNA) where: Base-Base interactions energy: -319.881 where: short stacking energy: -119.159 Base-Backbone interact. energy: -0.726 local terms energy: -145.995622 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -460.433770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.433770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.506273 (E_RNA) where: Base-Base interactions energy: -315.499 where: short stacking energy: -123.979 Base-Backbone interact. energy: -0.202 local terms energy: -145.805426 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -38.255 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: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -454.794678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.794678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.540903 (E_RNA) where: Base-Base interactions energy: -327.172 where: short stacking energy: -131.119 Base-Backbone interact. energy: -0.240 local terms energy: -128.128650 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -551.772401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.772401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.157309 (E_RNA) where: Base-Base interactions energy: -376.904 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.517 local terms energy: -174.736535 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -529.927061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.927061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.146153 (E_RNA) where: Base-Base interactions energy: -370.568 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.004 local terms energy: -159.574910 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -45.237 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: 226 Temperature: 1.000000 Total energy: -528.717019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.717019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.152264 (E_RNA) where: Base-Base interactions energy: -366.197 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.108 local terms energy: -162.847705 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -45.545 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: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -517.188488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.188488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.438382 (E_RNA) where: Base-Base interactions energy: -365.781 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.025 local terms energy: -151.632210 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -41.308 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: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -512.007438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.007438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.235911 (E_RNA) where: Base-Base interactions energy: -355.600 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.152 local terms energy: -156.484247 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -493.883114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.883114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.340504 (E_RNA) where: Base-Base interactions energy: -340.423 where: short stacking energy: -138.778 Base-Backbone interact. energy: -0.508 local terms energy: -153.409276 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -492.039337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.039337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.317543 (E_RNA) where: Base-Base interactions energy: -339.794 where: short stacking energy: -138.353 Base-Backbone interact. energy: -0.248 local terms energy: -152.275179 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -39.147 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: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -469.381319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.381319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.633939 (E_RNA) where: Base-Base interactions energy: -332.572 where: short stacking energy: -133.742 Base-Backbone interact. energy: -0.421 local terms energy: -136.641119 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -33.231 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: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -463.742105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.742105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.972668 (E_RNA) where: Base-Base interactions energy: -333.084 where: short stacking energy: -131.128 Base-Backbone interact. energy: 1.212 local terms energy: -132.099928 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -35.720 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: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -452.941496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.941496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.464631 (E_RNA) where: Base-Base interactions energy: -314.659 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.268 local terms energy: -138.537970 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -554.521770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.521770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.902721 (E_RNA) where: Base-Base interactions energy: -380.215 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.030 local terms energy: -174.658495 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -540.496909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.496909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.227833 (E_RNA) where: Base-Base interactions energy: -371.840 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.012 local terms energy: -169.376282 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -45.434 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: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -522.307415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.307415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.565869 (E_RNA) where: Base-Base interactions energy: -361.086 where: short stacking energy: -149.387 Base-Backbone interact. energy: -1.296 local terms energy: -160.183520 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -42.620 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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -504.341129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.341129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.814712 (E_RNA) where: Base-Base interactions energy: -354.043 where: short stacking energy: -151.421 Base-Backbone interact. energy: -0.181 local terms energy: -150.591291 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -497.642736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.642736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.023636 (E_RNA) where: Base-Base interactions energy: -351.979 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.678 local terms energy: -145.365974 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -40.007 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: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -518.169191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.169191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.454821 (E_RNA) where: Base-Base interactions energy: -362.383 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.002 local terms energy: -156.069828 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -47.753 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: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -493.139452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.139452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.390707 (E_RNA) where: Base-Base interactions energy: -346.244 where: short stacking energy: -136.422 Base-Backbone interact. energy: -0.201 local terms energy: -146.945841 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -36.945 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: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -473.346728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.346728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.750129 (E_RNA) where: Base-Base interactions energy: -333.193 where: short stacking energy: -140.205 Base-Backbone interact. energy: -0.383 local terms energy: -140.173895 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -35.025 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -465.392017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.392017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.092526 (E_RNA) where: Base-Base interactions energy: -333.034 where: short stacking energy: -132.794 Base-Backbone interact. energy: -0.131 local terms energy: -132.928238 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -449.879383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.879383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.110107 (E_RNA) where: Base-Base interactions energy: -317.460 where: short stacking energy: -117.559 Base-Backbone interact. energy: -0.480 local terms energy: -132.170156 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -34.673 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: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -558.855673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.894205 (E_RNA) where: Base-Base interactions energy: -391.129 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.255 local terms energy: -167.511073 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -50.260 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -543.503848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.503848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.559903 (E_RNA) where: Base-Base interactions energy: -384.302 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.253 local terms energy: -159.004951 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -46.499 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: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -506.176251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.176251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.457594 (E_RNA) where: Base-Base interactions energy: -348.951 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.151 local terms energy: -157.355130 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -509.565729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.565729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.785915 (E_RNA) where: Base-Base interactions energy: -345.118 where: short stacking energy: -146.028 Base-Backbone interact. energy: -0.098 local terms energy: -164.569769 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -520.693014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.693014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.843232 (E_RNA) where: Base-Base interactions energy: -363.899 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.373 local terms energy: -156.570436 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -48.102 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: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -497.667975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.667975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.893088 (E_RNA) where: Base-Base interactions energy: -343.085 where: short stacking energy: -137.797 Base-Backbone interact. energy: -1.018 local terms energy: -153.790181 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -476.023197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.023197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.188658 (E_RNA) where: Base-Base interactions energy: -338.935 where: short stacking energy: -133.840 Base-Backbone interact. energy: -0.020 local terms energy: -137.234278 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -36.240 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: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -474.109501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.109501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.305941 (E_RNA) where: Base-Base interactions energy: -340.290 where: short stacking energy: -138.601 Base-Backbone interact. energy: 0.236 local terms energy: -134.251891 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -460.400262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.400262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.587085 (E_RNA) where: Base-Base interactions energy: -322.128 where: short stacking energy: -127.745 Base-Backbone interact. energy: 1.916 local terms energy: -140.374927 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -35.752 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: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -453.888548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.888548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.494407 (E_RNA) where: Base-Base interactions energy: -321.724 where: short stacking energy: -131.548 Base-Backbone interact. energy: -0.465 local terms energy: -132.305149 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -548.255973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.255973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.461261 (E_RNA) where: Base-Base interactions energy: -378.160 where: short stacking energy: -158.246 Base-Backbone interact. energy: 0.888 local terms energy: -171.188871 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -46.655 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: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -539.363728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.363728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.381902 (E_RNA) where: Base-Base interactions energy: -382.451 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.224 local terms energy: -156.706989 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -537.080808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.080808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.313035 (E_RNA) where: Base-Base interactions energy: -372.963 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.004 local terms energy: -164.346170 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -513.782750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.782750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.047963 (E_RNA) where: Base-Base interactions energy: -367.730 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.102 local terms energy: -146.215700 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -41.741 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: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -516.622519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.622519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.022407 (E_RNA) where: Base-Base interactions energy: -351.431 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.076 local terms energy: -165.515978 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -43.820 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: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -510.879520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.879520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.211908 (E_RNA) where: Base-Base interactions energy: -356.123 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.289 local terms energy: -154.800063 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -471.928680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.928680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.089887 (E_RNA) where: Base-Base interactions energy: -339.285 where: short stacking energy: -126.623 Base-Backbone interact. energy: -1.727 local terms energy: -131.077919 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -32.180 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: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -486.481150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.481150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.806834 (E_RNA) where: Base-Base interactions energy: -341.164 where: short stacking energy: -132.510 Base-Backbone interact. energy: -0.244 local terms energy: -145.399292 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -461.003595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.003595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.178912 (E_RNA) where: Base-Base interactions energy: -327.006 where: short stacking energy: -124.808 Base-Backbone interact. energy: -0.173 local terms energy: -133.999408 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -462.285890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.285890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.486241 (E_RNA) where: Base-Base interactions energy: -328.387 where: short stacking energy: -126.550 Base-Backbone interact. energy: -0.764 local terms energy: -133.335304 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -35.532 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: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -557.971022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.971022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.100768 (E_RNA) where: Base-Base interactions energy: -382.517 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.422 local terms energy: -175.162079 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.618 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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -551.658816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.658816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.089984 (E_RNA) where: Base-Base interactions energy: -373.361 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.896 local terms energy: -177.833502 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -525.968607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.968607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.470796 (E_RNA) where: Base-Base interactions energy: -372.105 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.176 local terms energy: -154.189331 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -526.331606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.331606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.390294 (E_RNA) where: Base-Base interactions energy: -368.984 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.108 local terms energy: -157.298495 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -39.842 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: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -511.145350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.145350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.516883 (E_RNA) where: Base-Base interactions energy: -364.806 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.076 local terms energy: -146.634211 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -45.307 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: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -495.933271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.933271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.440880 (E_RNA) where: Base-Base interactions energy: -358.115 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.281 local terms energy: -138.045632 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -39.271 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: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -473.983719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.983719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.296354 (E_RNA) where: Base-Base interactions energy: -333.573 where: short stacking energy: -134.147 Base-Backbone interact. energy: -0.933 local terms energy: -139.790593 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -37.547 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: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -462.162485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.162485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.525249 (E_RNA) where: Base-Base interactions energy: -332.532 where: short stacking energy: -123.067 Base-Backbone interact. energy: 0.346 local terms energy: -130.339565 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -484.079008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.079008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.496099 (E_RNA) where: Base-Base interactions energy: -357.785 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.258 local terms energy: -126.452262 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -41.498 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: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -459.264871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.264871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.513433 (E_RNA) where: Base-Base interactions energy: -331.983 where: short stacking energy: -137.650 Base-Backbone interact. energy: 1.146 local terms energy: -128.676019 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -35.227 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -557.948804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.948804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.172213 (E_RNA) where: Base-Base interactions energy: -388.289 where: short stacking energy: -172.438 Base-Backbone interact. energy: -0.089 local terms energy: -169.794521 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -52.011 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: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -537.827507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.827507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.294665 (E_RNA) where: Base-Base interactions energy: -379.284 where: short stacking energy: -170.829 Base-Backbone interact. energy: -0.048 local terms energy: -158.962133 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -43.238 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: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -532.750571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.750571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.894063 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.609 local terms energy: -156.799343 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -46.349 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: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -516.126758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.126758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.413602 (E_RNA) where: Base-Base interactions energy: -366.357 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.006 local terms energy: -150.050543 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -43.626 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: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -514.065120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.065120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.344494 (E_RNA) where: Base-Base interactions energy: -363.667 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.270 local terms energy: -150.407592 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -480.830206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.830206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.141486 (E_RNA) where: Base-Base interactions energy: -339.861 where: short stacking energy: -134.559 Base-Backbone interact. energy: -0.400 local terms energy: -140.880725 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -36.347 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: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -476.832785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.832785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.073309 (E_RNA) where: Base-Base interactions energy: -331.404 where: short stacking energy: -128.507 Base-Backbone interact. energy: -0.481 local terms energy: -145.187895 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -36.387 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: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -464.105548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.105548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.060827 (E_RNA) where: Base-Base interactions energy: -337.595 where: short stacking energy: -138.577 Base-Backbone interact. energy: 1.291 local terms energy: -128.756105 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -37.015 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: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -469.379509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.379509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.462660 (E_RNA) where: Base-Base interactions energy: -358.812 where: short stacking energy: -135.794 Base-Backbone interact. energy: 2.487 local terms energy: -113.137995 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -10.897 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -444.634315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.634315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.213791 (E_RNA) where: Base-Base interactions energy: -318.944 where: short stacking energy: -121.830 Base-Backbone interact. energy: 1.372 local terms energy: -127.641283 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -30.746 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: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -551.229151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.229151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.469868 (E_RNA) where: Base-Base interactions energy: -380.154 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.493 local terms energy: -170.822936 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -49.040 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: 232 Temperature: 0.950000 Total energy: -551.004270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.004270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.094955 (E_RNA) where: Base-Base interactions energy: -385.530 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.291 local terms energy: -165.273909 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -50.150 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -523.629098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.629098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.854655 (E_RNA) where: Base-Base interactions energy: -364.876 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.633 local terms energy: -158.346267 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -40.125 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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -521.010933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.010933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.190524 (E_RNA) where: Base-Base interactions energy: -370.770 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.818 local terms energy: -149.601796 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -42.730 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: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -507.560992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.560992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.068482 (E_RNA) where: Base-Base interactions energy: -350.598 where: short stacking energy: -137.991 Base-Backbone interact. energy: -0.291 local terms energy: -157.179518 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -503.308707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.308707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.761753 (E_RNA) where: Base-Base interactions energy: -357.692 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.129 local terms energy: -145.940903 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -482.911843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.911843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.263401 (E_RNA) where: Base-Base interactions energy: -326.500 where: short stacking energy: -133.982 Base-Backbone interact. energy: -0.251 local terms energy: -156.512280 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -468.793368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.793368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.924363 (E_RNA) where: Base-Base interactions energy: -335.642 where: short stacking energy: -134.913 Base-Backbone interact. energy: -0.046 local terms energy: -133.236233 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -38.042 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: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -448.934976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.934976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.030317 (E_RNA) where: Base-Base interactions energy: -323.091 where: short stacking energy: -127.268 Base-Backbone interact. energy: -0.198 local terms energy: -125.740671 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -33.679 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: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -459.032446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.032446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.545619 (E_RNA) where: Base-Base interactions energy: -322.374 where: short stacking energy: -125.689 Base-Backbone interact. energy: 0.403 local terms energy: -137.574982 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -35.741 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: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -556.607959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.607959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.971010 (E_RNA) where: Base-Base interactions energy: -382.351 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.131 local terms energy: -174.489067 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -47.498 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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -547.535451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.535451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.722644 (E_RNA) where: Base-Base interactions energy: -385.141 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.604 local terms energy: -161.977209 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -49.444 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: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -529.226828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.226828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.845992 (E_RNA) where: Base-Base interactions energy: -370.110 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.012 local terms energy: -159.724297 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -42.376 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: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -505.896416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.896416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.165571 (E_RNA) where: Base-Base interactions energy: -353.030 where: short stacking energy: -142.124 Base-Backbone interact. energy: -0.424 local terms energy: -152.711551 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -35.907 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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -496.273684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.273684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.326170 (E_RNA) where: Base-Base interactions energy: -353.966 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.002 local terms energy: -142.358510 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -489.082167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.082167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.139839 (E_RNA) where: Base-Base interactions energy: -350.606 where: short stacking energy: -139.206 Base-Backbone interact. energy: 0.354 local terms energy: -138.888184 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -36.452 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: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -483.450016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.450016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.882469 (E_RNA) where: Base-Base interactions energy: -345.356 where: short stacking energy: -149.717 Base-Backbone interact. energy: -0.244 local terms energy: -138.282922 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -42.035 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: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -481.716210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.716210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.972743 (E_RNA) where: Base-Base interactions energy: -340.979 where: short stacking energy: -131.969 Base-Backbone interact. energy: 0.249 local terms energy: -141.242821 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -462.700858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.700858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.472469 (E_RNA) where: Base-Base interactions energy: -322.324 where: short stacking energy: -128.764 Base-Backbone interact. energy: -0.477 local terms energy: -140.671736 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -456.884551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.884551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.083684 (E_RNA) where: Base-Base interactions energy: -336.939 where: short stacking energy: -134.548 Base-Backbone interact. energy: -0.298 local terms energy: -119.846608 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -552.018429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.018429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.238526 (E_RNA) where: Base-Base interactions energy: -388.031 where: short stacking energy: -168.542 Base-Backbone interact. energy: 1.712 local terms energy: -165.919285 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -50.222 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: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -531.876139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.876139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.175390 (E_RNA) where: Base-Base interactions energy: -372.183 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.498 local terms energy: -159.494312 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -48.574 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: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -522.048312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.048312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.146350 (E_RNA) where: Base-Base interactions energy: -367.654 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.473 local terms energy: -154.019137 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -514.054249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.054249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.185072 (E_RNA) where: Base-Base interactions energy: -369.909 where: short stacking energy: -147.269 Base-Backbone interact. energy: 0.430 local terms energy: -144.705388 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -39.382 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: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -495.687898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.687898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.767095 (E_RNA) where: Base-Base interactions energy: -351.192 where: short stacking energy: -131.970 Base-Backbone interact. energy: -0.355 local terms energy: -144.220281 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -502.815228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.815228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.852781 (E_RNA) where: Base-Base interactions energy: -338.204 where: short stacking energy: -135.645 Base-Backbone interact. energy: -0.267 local terms energy: -164.382205 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -471.492507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.492507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.660930 (E_RNA) where: Base-Base interactions energy: -324.350 where: short stacking energy: -114.631 Base-Backbone interact. energy: -0.063 local terms energy: -147.247553 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -32.882 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: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -472.565997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.565997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.689881 (E_RNA) where: Base-Base interactions energy: -334.137 where: short stacking energy: -134.595 Base-Backbone interact. energy: -0.508 local terms energy: -138.045316 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -36.905 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: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -475.024760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.024760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.128924 (E_RNA) where: Base-Base interactions energy: -341.343 where: short stacking energy: -135.138 Base-Backbone interact. energy: -0.952 local terms energy: -132.833123 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -38.595 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: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -459.260283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.260283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.659084 (E_RNA) where: Base-Base interactions energy: -327.989 where: short stacking energy: -134.837 Base-Backbone interact. energy: -1.303 local terms energy: -130.367314 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -37.067 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: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -543.758190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.758190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.931885 (E_RNA) where: Base-Base interactions energy: -384.053 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.468 local terms energy: -159.411695 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -46.269 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: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -537.119425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.119425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.223889 (E_RNA) where: Base-Base interactions energy: -371.422 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.169 local terms energy: -165.632692 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -43.612 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: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -529.338010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.338010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.463897 (E_RNA) where: Base-Base interactions energy: -377.886 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.370 local terms energy: -151.207892 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -40.017 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: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -512.108561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.108561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.432329 (E_RNA) where: Base-Base interactions energy: -356.563 where: short stacking energy: -154.945 Base-Backbone interact. energy: 0.764 local terms energy: -156.633237 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -44.416 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: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -500.651088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.651088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.763129 (E_RNA) where: Base-Base interactions energy: -358.863 where: short stacking energy: -140.206 Base-Backbone interact. energy: -0.378 local terms energy: -141.522000 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -37.213 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: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -507.487603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.487603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.028800 (E_RNA) where: Base-Base interactions energy: -349.858 where: short stacking energy: -152.388 Base-Backbone interact. energy: -1.117 local terms energy: -157.054474 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -42.658 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: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -470.542470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.542470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.885838 (E_RNA) where: Base-Base interactions energy: -344.146 where: short stacking energy: -147.628 Base-Backbone interact. energy: -0.960 local terms energy: -125.780631 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -472.047189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.047189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.301404 (E_RNA) where: Base-Base interactions energy: -339.848 where: short stacking energy: -135.943 Base-Backbone interact. energy: -0.226 local terms energy: -132.227180 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -466.214412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.214412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.377399 (E_RNA) where: Base-Base interactions energy: -337.326 where: short stacking energy: -139.647 Base-Backbone interact. energy: -0.114 local terms energy: -128.937140 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -31.596 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: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -451.593787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.593787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.255061 (E_RNA) where: Base-Base interactions energy: -327.228 where: short stacking energy: -126.175 Base-Backbone interact. energy: -0.808 local terms energy: -124.219008 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -553.887012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.887012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.933440 (E_RNA) where: Base-Base interactions energy: -385.877 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.029 local terms energy: -168.027538 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -47.646 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: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -518.679759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.679759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.830321 (E_RNA) where: Base-Base interactions energy: -370.632 where: short stacking energy: -153.763 Base-Backbone interact. energy: 1.283 local terms energy: -149.481607 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -40.830 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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -542.419167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.419167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.504646 (E_RNA) where: Base-Base interactions energy: -384.639 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.013 local terms energy: -157.853320 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -44.709 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: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -506.351462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.351462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.386874 (E_RNA) where: Base-Base interactions energy: -352.368 where: short stacking energy: -149.788 Base-Backbone interact. energy: -0.020 local terms energy: -153.999636 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -506.399036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.399036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.576422 (E_RNA) where: Base-Base interactions energy: -349.549 where: short stacking energy: -138.102 Base-Backbone interact. energy: -0.415 local terms energy: -156.613097 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -42.027 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: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -487.949630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.949630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.203324 (E_RNA) where: Base-Base interactions energy: -357.011 where: short stacking energy: -147.055 Base-Backbone interact. energy: 1.451 local terms energy: -132.643656 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -35.462 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: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -488.105629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.105629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.373473 (E_RNA) where: Base-Base interactions energy: -342.905 where: short stacking energy: -142.841 Base-Backbone interact. energy: -0.654 local terms energy: -144.814784 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -37.177 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: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -458.201100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.201100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.484890 (E_RNA) where: Base-Base interactions energy: -322.457 where: short stacking energy: -129.608 Base-Backbone interact. energy: 3.343 local terms energy: -139.370748 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -33.967 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: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -450.732702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.732702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.933634 (E_RNA) where: Base-Base interactions energy: -332.356 where: short stacking energy: -132.153 Base-Backbone interact. energy: -0.159 local terms energy: -118.418813 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -36.037 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: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -439.232229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.232229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.607858 (E_RNA) where: Base-Base interactions energy: -315.560 where: short stacking energy: -122.968 Base-Backbone interact. energy: -0.963 local terms energy: -123.084560 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -35.273 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: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -558.638155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.638155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.763537 (E_RNA) where: Base-Base interactions energy: -386.282 where: short stacking energy: -169.302 Base-Backbone interact. energy: 0.156 local terms energy: -172.637492 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -45.866 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: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -548.130822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.130822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.380648 (E_RNA) where: Base-Base interactions energy: -374.485 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.819 local terms energy: -173.076515 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -47.300 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: 237 Temperature: 1.000000 Total energy: -530.238858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.238858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.438159 (E_RNA) where: Base-Base interactions energy: -373.632 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.047 local terms energy: -156.759561 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -514.559682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.559682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.878479 (E_RNA) where: Base-Base interactions energy: -367.392 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.536 local terms energy: -146.950500 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -44.125 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: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -518.725036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.725036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.017505 (E_RNA) where: Base-Base interactions energy: -358.465 where: short stacking energy: -156.818 Base-Backbone interact. energy: 0.051 local terms energy: -160.603028 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -44.718 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: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -503.408734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.408734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.861159 (E_RNA) where: Base-Base interactions energy: -350.610 where: short stacking energy: -149.266 Base-Backbone interact. energy: -0.128 local terms energy: -153.123232 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -40.913 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: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -475.259724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.259724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.852354 (E_RNA) where: Base-Base interactions energy: -331.114 where: short stacking energy: -121.596 Base-Backbone interact. energy: -0.152 local terms energy: -144.586937 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -36.207 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: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -460.735959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.735959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.211070 (E_RNA) where: Base-Base interactions energy: -330.789 where: short stacking energy: -126.073 Base-Backbone interact. energy: -0.874 local terms energy: -129.548309 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -446.663943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.663943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.885981 (E_RNA) where: Base-Base interactions energy: -311.805 where: short stacking energy: -120.663 Base-Backbone interact. energy: -0.499 local terms energy: -134.581839 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -35.762 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: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -457.559279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.559279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.945296 (E_RNA) where: Base-Base interactions energy: -329.166 where: short stacking energy: -129.815 Base-Backbone interact. energy: 0.086 local terms energy: -128.864843 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -33.914 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: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -547.436021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.436021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.473355 (E_RNA) where: Base-Base interactions energy: -382.472 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.202 local terms energy: -164.799330 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -552.329002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.329002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.530082 (E_RNA) where: Base-Base interactions energy: -385.733 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.016 local terms energy: -166.780693 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -46.335 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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -537.451467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.451467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.703415 (E_RNA) where: Base-Base interactions energy: -372.640 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.825 local terms energy: -164.238338 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -45.827 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -520.743979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.743979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.800486 (E_RNA) where: Base-Base interactions energy: -365.388 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.012 local terms energy: -155.399961 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -522.361629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.361629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.490260 (E_RNA) where: Base-Base interactions energy: -377.023 where: short stacking energy: -167.271 Base-Backbone interact. energy: 0.423 local terms energy: -145.890389 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -46.314 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: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -507.365152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.365152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.090913 (E_RNA) where: Base-Base interactions energy: -355.142 where: short stacking energy: -143.564 Base-Backbone interact. energy: -0.011 local terms energy: -152.937511 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -472.233539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.233539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.359581 (E_RNA) where: Base-Base interactions energy: -333.496 where: short stacking energy: -131.868 Base-Backbone interact. energy: -0.028 local terms energy: -138.835901 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -33.623 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: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -475.218916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.218916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.525672 (E_RNA) where: Base-Base interactions energy: -331.595 where: short stacking energy: -136.536 Base-Backbone interact. energy: -0.244 local terms energy: -143.686970 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -450.731893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.731893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.918566 (E_RNA) where: Base-Base interactions energy: -316.518 where: short stacking energy: -123.659 Base-Backbone interact. energy: -1.507 local terms energy: -132.893548 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -29.814 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: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -452.224661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.224661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.487359 (E_RNA) where: Base-Base interactions energy: -329.277 where: short stacking energy: -125.837 Base-Backbone interact. energy: -0.153 local terms energy: -123.057955 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -34.112 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: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -547.584153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.584153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.927122 (E_RNA) where: Base-Base interactions energy: -380.783 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.046 local terms energy: -167.098329 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -45.831 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: 239 Temperature: 0.950000 Total energy: -552.430855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.430855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.563744 (E_RNA) where: Base-Base interactions energy: -386.569 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.316 local terms energy: -165.678799 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -49.484 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: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -519.396291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.396291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.453215 (E_RNA) where: Base-Base interactions energy: -363.355 where: short stacking energy: -157.725 Base-Backbone interact. energy: -1.077 local terms energy: -155.021116 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -523.106753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.106753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.169844 (E_RNA) where: Base-Base interactions energy: -365.129 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.605 local terms energy: -157.436167 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -512.543463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.543463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.644035 (E_RNA) where: Base-Base interactions energy: -360.745 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.266 local terms energy: -151.633119 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.101 (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: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -488.683278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.683278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.903432 (E_RNA) where: Base-Base interactions energy: -329.848 where: short stacking energy: -125.600 Base-Backbone interact. energy: -0.138 local terms energy: -158.917710 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -34.733 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: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -492.007314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.007314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.194953 (E_RNA) where: Base-Base interactions energy: -342.737 where: short stacking energy: -144.562 Base-Backbone interact. energy: -0.047 local terms energy: -149.410849 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -37.887 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: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -477.443218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.443218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.563641 (E_RNA) where: Base-Base interactions energy: -335.718 where: short stacking energy: -133.488 Base-Backbone interact. energy: -0.384 local terms energy: -141.461624 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.764 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: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -465.229325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.229325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.394369 (E_RNA) where: Base-Base interactions energy: -335.638 where: short stacking energy: -131.767 Base-Backbone interact. energy: -0.669 local terms energy: -129.087680 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -31.821 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: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -450.628480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.628480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.032866 (E_RNA) where: Base-Base interactions energy: -326.244 where: short stacking energy: -129.919 Base-Backbone interact. energy: -0.918 local terms energy: -123.870581 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -11.030 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -549.021659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.021659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.286497 (E_RNA) where: Base-Base interactions energy: -379.755 where: short stacking energy: -160.571 Base-Backbone interact. energy: 0.314 local terms energy: -169.846146 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -42.868 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: 240 Temperature: 0.950000 Total energy: -551.381867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.381867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.435479 (E_RNA) where: Base-Base interactions energy: -382.949 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.094 local terms energy: -168.392841 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.054 (S_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: 240 Temperature: 1.000000 Total energy: -533.678069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.678069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.753346 (E_RNA) where: Base-Base interactions energy: -377.842 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.266 local terms energy: -155.645832 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -43.566 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: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -523.883274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.883274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.284179 (E_RNA) where: Base-Base interactions energy: -373.260 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.001 local terms energy: -151.023058 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -40.993 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: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -519.055396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.055396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.440172 (E_RNA) where: Base-Base interactions energy: -362.215 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.772 local terms energy: -156.453669 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -46.023 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: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -490.750031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.750031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.092198 (E_RNA) where: Base-Base interactions energy: -350.695 where: short stacking energy: -150.024 Base-Backbone interact. energy: 0.444 local terms energy: -140.841452 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -464.466352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.466352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.954852 (E_RNA) where: Base-Base interactions energy: -332.333 where: short stacking energy: -136.107 Base-Backbone interact. energy: -0.110 local terms energy: -132.512296 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -32.352 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: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -481.561871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.561871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.893284 (E_RNA) where: Base-Base interactions energy: -341.333 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.071 local terms energy: -140.489154 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -464.141992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.141992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.742401 (E_RNA) where: Base-Base interactions energy: -321.090 where: short stacking energy: -121.664 Base-Backbone interact. energy: -0.921 local terms energy: -142.730682 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -459.335852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.335852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.641375 (E_RNA) where: Base-Base interactions energy: -325.618 where: short stacking energy: -128.968 Base-Backbone interact. energy: -0.387 local terms energy: -133.636478 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -33.666 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: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -543.201163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.201163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.246650 (E_RNA) where: Base-Base interactions energy: -379.292 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.008 local terms energy: -163.947423 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -549.489122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.489122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.865895 (E_RNA) where: Base-Base interactions energy: -383.726 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.195 local terms energy: -165.945016 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -47.347 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: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -524.937926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.937926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.096680 (E_RNA) where: Base-Base interactions energy: -365.800 where: short stacking energy: -147.904 Base-Backbone interact. energy: 0.395 local terms energy: -159.691909 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -43.734 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -507.948518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.948518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.296488 (E_RNA) where: Base-Base interactions energy: -365.664 where: short stacking energy: -146.515 Base-Backbone interact. energy: 0.819 local terms energy: -143.450884 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -35.376 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: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -525.548331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.548331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.813514 (E_RNA) where: Base-Base interactions energy: -367.921 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.206 local terms energy: -157.685971 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -47.374 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: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -476.706328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.706328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.960418 (E_RNA) where: Base-Base interactions energy: -344.757 where: short stacking energy: -141.369 Base-Backbone interact. energy: -0.275 local terms energy: -131.929277 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -38.209 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: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -475.342900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.342900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.645684 (E_RNA) where: Base-Base interactions energy: -330.407 where: short stacking energy: -131.986 Base-Backbone interact. energy: -0.340 local terms energy: -144.899152 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -36.075 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: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -466.181894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.181894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.539898 (E_RNA) where: Base-Base interactions energy: -339.580 where: short stacking energy: -133.389 Base-Backbone interact. energy: -1.613 local terms energy: -125.346832 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -464.956387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.956387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.154817 (E_RNA) where: Base-Base interactions energy: -328.168 where: short stacking energy: -127.792 Base-Backbone interact. energy: -0.085 local terms energy: -136.901631 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -32.481 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: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -456.003722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.003722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.058619 (E_RNA) where: Base-Base interactions energy: -321.547 where: short stacking energy: -126.873 Base-Backbone interact. energy: -0.746 local terms energy: -133.765554 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.055 (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: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -559.580654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.580654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.769063 (E_RNA) where: Base-Base interactions energy: -390.203 where: short stacking energy: -173.558 Base-Backbone interact. energy: -0.266 local terms energy: -169.299709 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -51.862 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: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -526.500678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.500678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.688703 (E_RNA) where: Base-Base interactions energy: -365.303 where: short stacking energy: -157.624 Base-Backbone interact. energy: 0.989 local terms energy: -162.374572 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -43.298 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -520.631684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.631684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.762718 (E_RNA) where: Base-Base interactions energy: -367.807 where: short stacking energy: -146.573 Base-Backbone interact. energy: -0.336 local terms energy: -152.619435 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -40.151 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -516.537087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.537087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.879679 (E_RNA) where: Base-Base interactions energy: -358.737 where: short stacking energy: -144.282 Base-Backbone interact. energy: -0.743 local terms energy: -157.399176 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -41.864 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: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -514.481605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.481605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.664570 (E_RNA) where: Base-Base interactions energy: -365.064 where: short stacking energy: -156.684 Base-Backbone interact. energy: -0.169 local terms energy: -149.432057 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -38.566 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -485.480411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.480411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.806545 (E_RNA) where: Base-Base interactions energy: -340.766 where: short stacking energy: -141.858 Base-Backbone interact. energy: 1.074 local terms energy: -146.114194 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -475.913587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.913587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.060840 (E_RNA) where: Base-Base interactions energy: -348.104 where: short stacking energy: -134.811 Base-Backbone interact. energy: -0.374 local terms energy: -127.581988 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -32.065 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: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -477.341988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.341988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.410633 (E_RNA) where: Base-Base interactions energy: -339.076 where: short stacking energy: -132.931 Base-Backbone interact. energy: -1.223 local terms energy: -137.112452 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -454.858086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.858086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.411201 (E_RNA) where: Base-Base interactions energy: -329.733 where: short stacking energy: -130.036 Base-Backbone interact. energy: -0.019 local terms energy: -125.658915 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -453.968733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.968733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.464594 (E_RNA) where: Base-Base interactions energy: -324.070 where: short stacking energy: -133.082 Base-Backbone interact. energy: -0.895 local terms energy: -129.500583 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -29.344 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: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -556.002101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.002101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.088898 (E_RNA) where: Base-Base interactions energy: -388.069 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.387 local terms energy: -167.633022 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -46.722 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: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -535.747030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.747030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.835058 (E_RNA) where: Base-Base interactions energy: -376.835 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.151 local terms energy: -158.848241 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -42.543 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: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -517.867616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.867616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.349489 (E_RNA) where: Base-Base interactions energy: -358.352 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.105 local terms energy: -159.892194 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -39.135 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -531.729163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.729163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.117366 (E_RNA) where: Base-Base interactions energy: -372.570 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.777 local terms energy: -158.770338 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.669 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: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -511.485058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.485058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.640358 (E_RNA) where: Base-Base interactions energy: -359.455 where: short stacking energy: -148.339 Base-Backbone interact. energy: -0.041 local terms energy: -152.143653 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -41.616 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -475.743893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.743893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.428925 (E_RNA) where: Base-Base interactions energy: -340.009 where: short stacking energy: -127.609 Base-Backbone interact. energy: 3.021 local terms energy: -139.441049 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -31.846 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: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -503.025162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.025162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.297615 (E_RNA) where: Base-Base interactions energy: -350.594 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.357 local terms energy: -152.346864 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -41.060 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -470.246935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.246935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.616736 (E_RNA) where: Base-Base interactions energy: -331.002 where: short stacking energy: -127.221 Base-Backbone interact. energy: -1.134 local terms energy: -138.481470 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -35.814 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -455.675960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.675960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.080568 (E_RNA) where: Base-Base interactions energy: -322.155 where: short stacking energy: -129.819 Base-Backbone interact. energy: -1.041 local terms energy: -132.884186 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -36.326 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: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -464.015706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.015706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.963508 (E_RNA) where: Base-Base interactions energy: -323.900 where: short stacking energy: -132.014 Base-Backbone interact. energy: 0.286 local terms energy: -141.349706 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -38.478 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: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -534.371971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.371971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.527307 (E_RNA) where: Base-Base interactions energy: -372.462 where: short stacking energy: -151.866 Base-Backbone interact. energy: -0.167 local terms energy: -161.897671 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -40.435 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: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -539.893537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.893537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.002772 (E_RNA) where: Base-Base interactions energy: -386.002 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.016 local terms energy: -153.984771 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -45.861 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: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -527.143006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.143006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.448888 (E_RNA) where: Base-Base interactions energy: -375.895 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.388 local terms energy: -151.165982 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -515.907057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.907057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.969087 (E_RNA) where: Base-Base interactions energy: -360.319 where: short stacking energy: -146.249 Base-Backbone interact. energy: -0.427 local terms energy: -155.223163 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -493.702275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.702275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.103640 (E_RNA) where: Base-Base interactions energy: -344.678 where: short stacking energy: -141.392 Base-Backbone interact. energy: 2.176 local terms energy: -151.602092 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -38.213 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: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -484.744341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.744341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.837685 (E_RNA) where: Base-Base interactions energy: -346.699 where: short stacking energy: -141.497 Base-Backbone interact. energy: -1.037 local terms energy: -137.101419 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -40.307 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: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -481.670743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.670743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.173403 (E_RNA) where: Base-Base interactions energy: -347.021 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.195 local terms energy: -134.956976 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -41.252 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: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -474.256803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.256803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.379162 (E_RNA) where: Base-Base interactions energy: -346.329 where: short stacking energy: -135.799 Base-Backbone interact. energy: -0.155 local terms energy: -127.894726 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -451.527009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.527009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.808356 (E_RNA) where: Base-Base interactions energy: -330.490 where: short stacking energy: -132.255 Base-Backbone interact. energy: -0.399 local terms energy: -120.918819 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -29.719 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: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -445.996073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.996073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.565936 (E_RNA) where: Base-Base interactions energy: -322.306 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.112 local terms energy: -124.147781 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -541.339568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.339568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.494868 (E_RNA) where: Base-Base interactions energy: -381.226 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.517 local terms energy: -159.752162 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -41.291 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: 245 Temperature: 0.950000 Total energy: -536.739885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.739885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.373573 (E_RNA) where: Base-Base interactions energy: -381.911 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.395 local terms energy: -155.067839 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -532.296148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.296148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.761887 (E_RNA) where: Base-Base interactions energy: -369.181 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.170 local terms energy: -163.411323 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -46.656 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: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -510.539277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.539277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.081848 (E_RNA) where: Base-Base interactions energy: -362.774 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.577 local terms energy: -147.730817 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -41.845 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: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -500.002904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.002904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.398267 (E_RNA) where: Base-Base interactions energy: -367.499 where: short stacking energy: -151.177 Base-Backbone interact. energy: -1.130 local terms energy: -131.768369 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -505.013441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.013441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.759050 (E_RNA) where: Base-Base interactions energy: -349.538 where: short stacking energy: -153.080 Base-Backbone interact. energy: -0.012 local terms energy: -156.209670 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -474.188547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.188547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.635429 (E_RNA) where: Base-Base interactions energy: -332.439 where: short stacking energy: -124.062 Base-Backbone interact. energy: -0.370 local terms energy: -141.825839 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -464.497302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.497302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.705327 (E_RNA) where: Base-Base interactions energy: -326.850 where: short stacking energy: -118.945 Base-Backbone interact. energy: -1.371 local terms energy: -136.484831 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -36.288 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: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -454.184400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.184400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.239977 (E_RNA) where: Base-Base interactions energy: -316.706 where: short stacking energy: -121.454 Base-Backbone interact. energy: 0.104 local terms energy: -137.638136 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -29.453 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: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -455.549507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.549507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.877442 (E_RNA) where: Base-Base interactions energy: -319.461 where: short stacking energy: -132.271 Base-Backbone interact. energy: 0.110 local terms energy: -136.526650 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -541.765897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.765897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.889765 (E_RNA) where: Base-Base interactions energy: -387.549 where: short stacking energy: -160.620 Base-Backbone interact. energy: 0.204 local terms energy: -154.544399 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -42.198 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: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -539.637467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.637467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.660771 (E_RNA) where: Base-Base interactions energy: -372.297 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.446 local terms energy: -166.917930 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -539.824875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.824875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.869130 (E_RNA) where: Base-Base interactions energy: -383.987 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.053 local terms energy: -155.828873 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.412 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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -527.430100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.430100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.464035 (E_RNA) where: Base-Base interactions energy: -365.483 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.034 local terms energy: -161.947483 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -510.130691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.130691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.373052 (E_RNA) where: Base-Base interactions energy: -360.468 where: short stacking energy: -146.094 Base-Backbone interact. energy: -0.027 local terms energy: -149.877712 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -38.770 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: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -488.504375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.504375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.908076 (E_RNA) where: Base-Base interactions energy: -349.308 where: short stacking energy: -144.412 Base-Backbone interact. energy: 0.797 local terms energy: -140.396835 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -35.537 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: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -488.502338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.502338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.769916 (E_RNA) where: Base-Base interactions energy: -343.164 where: short stacking energy: -139.416 Base-Backbone interact. energy: -0.714 local terms energy: -144.891832 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -37.809 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: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -460.897100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.897100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.313619 (E_RNA) where: Base-Base interactions energy: -330.856 where: short stacking energy: -129.116 Base-Backbone interact. energy: -0.354 local terms energy: -130.103324 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -470.945357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.945357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.187561 (E_RNA) where: Base-Base interactions energy: -334.543 where: short stacking energy: -133.572 Base-Backbone interact. energy: -1.336 local terms energy: -135.308245 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -32.188 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: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -454.508219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.508219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.762437 (E_RNA) where: Base-Base interactions energy: -329.828 where: short stacking energy: -127.285 Base-Backbone interact. energy: -0.089 local terms energy: -124.845572 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -37.786 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: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -553.186841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.186841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.267487 (E_RNA) where: Base-Base interactions energy: -391.818 where: short stacking energy: -173.166 Base-Backbone interact. energy: 0.247 local terms energy: -161.696494 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -548.108414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.108414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.232568 (E_RNA) where: Base-Base interactions energy: -395.490 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.339 local terms energy: -152.404004 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -46.532 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -532.539426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.539426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.677122 (E_RNA) where: Base-Base interactions energy: -375.269 where: short stacking energy: -162.103 Base-Backbone interact. energy: 0.439 local terms energy: -157.847570 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -45.929 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: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -528.965405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.965405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.169118 (E_RNA) where: Base-Base interactions energy: -378.349 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.091 local terms energy: -150.729196 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -39.227 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: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -502.362242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.362242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.691904 (E_RNA) where: Base-Base interactions energy: -353.523 where: short stacking energy: -146.906 Base-Backbone interact. energy: -1.020 local terms energy: -148.148895 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -35.489 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: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -508.508261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.508261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.631855 (E_RNA) where: Base-Base interactions energy: -356.896 where: short stacking energy: -147.688 Base-Backbone interact. energy: -1.062 local terms energy: -150.673116 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -40.026 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: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -481.214190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.214190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.507331 (E_RNA) where: Base-Base interactions energy: -341.744 where: short stacking energy: -138.036 Base-Backbone interact. energy: -0.292 local terms energy: -139.471619 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -35.559 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: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -453.374636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.374636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.611931 (E_RNA) where: Base-Base interactions energy: -332.981 where: short stacking energy: -131.386 Base-Backbone interact. energy: -0.596 local terms energy: -120.035397 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -28.869 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: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -460.984482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.984482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.680405 (E_RNA) where: Base-Base interactions energy: -324.756 where: short stacking energy: -132.493 Base-Backbone interact. energy: -0.139 local terms energy: -136.785393 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -38.233 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: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -463.115893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.115893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.473015 (E_RNA) where: Base-Base interactions energy: -332.677 where: short stacking energy: -133.062 Base-Backbone interact. energy: -0.295 local terms energy: -130.501164 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -37.713 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: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -551.095678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.095678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.274225 (E_RNA) where: Base-Base interactions energy: -377.436 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.281 local terms energy: -173.557595 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -44.550 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: 248 Temperature: 0.950000 Total energy: -546.697751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.697751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.160891 (E_RNA) where: Base-Base interactions energy: -381.245 where: short stacking energy: -154.950 Base-Backbone interact. energy: 1.257 local terms energy: -167.172790 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -42.297 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: 248 Temperature: 1.000000 Total energy: -522.792188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.792188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.924061 (E_RNA) where: Base-Base interactions energy: -367.048 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.084 local terms energy: -155.792623 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -520.108998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.108998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.429830 (E_RNA) where: Base-Base interactions energy: -369.022 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.329 local terms energy: -151.078793 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -43.263 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -501.580190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.580190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.753659 (E_RNA) where: Base-Base interactions energy: -343.788 where: short stacking energy: -137.255 Base-Backbone interact. energy: -0.219 local terms energy: -157.746231 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -39.270 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: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -507.187244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.187244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.671355 (E_RNA) where: Base-Base interactions energy: -351.953 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.082 local terms energy: -155.636607 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -40.296 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: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -471.196227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.196227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.438860 (E_RNA) where: Base-Base interactions energy: -342.393 where: short stacking energy: -138.009 Base-Backbone interact. energy: 2.252 local terms energy: -131.297595 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -38.584 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: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -460.170444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.170444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.753482 (E_RNA) where: Base-Base interactions energy: -320.918 where: short stacking energy: -125.578 Base-Backbone interact. energy: -0.993 local terms energy: -138.842425 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -463.073313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.073313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.721656 (E_RNA) where: Base-Base interactions energy: -325.154 where: short stacking energy: -130.400 Base-Backbone interact. energy: -1.158 local terms energy: -137.410541 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -40.636 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: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -441.808087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.808087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.825159 (E_RNA) where: Base-Base interactions energy: -315.017 where: short stacking energy: -126.741 Base-Backbone interact. energy: -2.192 local terms energy: -125.615967 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -546.865966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.865966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.294170 (E_RNA) where: Base-Base interactions energy: -383.870 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.484 local terms energy: -162.940338 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -40.501 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: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -529.157713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.157713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.564320 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -152.351 Base-Backbone interact. energy: -0.538 local terms energy: -150.488222 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -528.487258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.487258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.763379 (E_RNA) where: Base-Base interactions energy: -365.228 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.028 local terms energy: -163.507143 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -47.905 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: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -509.701580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.701580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.935377 (E_RNA) where: Base-Base interactions energy: -362.034 where: short stacking energy: -142.253 Base-Backbone interact. energy: -0.288 local terms energy: -147.613318 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -42.669 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: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -507.022761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.022761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.389474 (E_RNA) where: Base-Base interactions energy: -362.534 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.117 local terms energy: -144.738174 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -41.552 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: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -504.903835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.903835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.114701 (E_RNA) where: Base-Base interactions energy: -350.985 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.113 local terms energy: -154.017057 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -475.911949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.911949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.332154 (E_RNA) where: Base-Base interactions energy: -347.356 where: short stacking energy: -137.534 Base-Backbone interact. energy: -0.246 local terms energy: -128.730297 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -35.725 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: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -457.007309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.007309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.264429 (E_RNA) where: Base-Base interactions energy: -316.259 where: short stacking energy: -132.160 Base-Backbone interact. energy: -0.326 local terms energy: -140.679711 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -460.293301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.293301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.645800 (E_RNA) where: Base-Base interactions energy: -329.964 where: short stacking energy: -131.667 Base-Backbone interact. energy: -0.736 local terms energy: -129.945705 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -35.786 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: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -446.506818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.506818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.129482 (E_RNA) where: Base-Base interactions energy: -313.360 where: short stacking energy: -130.307 Base-Backbone interact. energy: -1.599 local terms energy: -132.170417 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -32.078 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: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -555.267662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.267662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.325098 (E_RNA) where: Base-Base interactions energy: -385.876 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.831 local terms energy: -168.617847 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -542.076034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.076034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.194395 (E_RNA) where: Base-Base interactions energy: -385.277 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.074 local terms energy: -156.842936 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -47.262 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: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -534.864712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.864712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.915047 (E_RNA) where: Base-Base interactions energy: -368.488 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.036 local terms energy: -166.391377 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -46.304 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: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -532.087641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.087641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.178024 (E_RNA) where: Base-Base interactions energy: -374.926 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.618 local terms energy: -156.634529 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -491.664023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.664023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.891996 (E_RNA) where: Base-Base interactions energy: -336.236 where: short stacking energy: -142.163 Base-Backbone interact. energy: 1.062 local terms energy: -156.717926 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -495.035860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.035860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.284908 (E_RNA) where: Base-Base interactions energy: -357.388 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.631 local terms energy: -137.265889 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -38.742 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: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -484.521573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.521573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.746817 (E_RNA) where: Base-Base interactions energy: -337.996 where: short stacking energy: -141.023 Base-Backbone interact. energy: 0.743 local terms energy: -147.493610 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -41.169 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: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -462.284985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.284985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.399800 (E_RNA) where: Base-Base interactions energy: -335.345 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.076 local terms energy: -126.978713 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -35.867 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -462.834508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.834508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.155559 (E_RNA) where: Base-Base interactions energy: -321.057 where: short stacking energy: -138.120 Base-Backbone interact. energy: -0.324 local terms energy: -141.775357 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -40.025 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: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -450.520172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.520172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.125781 (E_RNA) where: Base-Base interactions energy: -321.255 where: short stacking energy: -135.694 Base-Backbone interact. energy: 0.350 local terms energy: -130.221169 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -545.403067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.403067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.852223 (E_RNA) where: Base-Base interactions energy: -386.129 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.611 local terms energy: -159.112653 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -45.080 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: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -540.683874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.683874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.707118 (E_RNA) where: Base-Base interactions energy: -378.357 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.005 local terms energy: -162.345025 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.023 (S_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: 251 Temperature: 1.000000 Total energy: -527.744755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.744755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.882649 (E_RNA) where: Base-Base interactions energy: -366.336 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.015 local terms energy: -161.532204 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -45.794 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: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -524.525187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.525187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.758915 (E_RNA) where: Base-Base interactions energy: -357.688 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.213 local terms energy: -166.858315 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -41.358 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: 251 Temperature: 1.100000 Total energy: -505.708932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.708932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.748622 (E_RNA) where: Base-Base interactions energy: -356.312 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.035 local terms energy: -149.401812 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.040 (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: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -484.729998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.729998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.826219 (E_RNA) where: Base-Base interactions energy: -347.754 where: short stacking energy: -140.723 Base-Backbone interact. energy: -0.051 local terms energy: -137.020557 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -478.202503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.202503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.767493 (E_RNA) where: Base-Base interactions energy: -337.224 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.599 local terms energy: -140.944422 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -492.313558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.313558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.547936 (E_RNA) where: Base-Base interactions energy: -347.809 where: short stacking energy: -141.736 Base-Backbone interact. energy: -0.512 local terms energy: -144.227006 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -37.834 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: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -452.134931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.134931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.115320 (E_RNA) where: Base-Base interactions energy: -317.638 where: short stacking energy: -129.863 Base-Backbone interact. energy: -0.160 local terms energy: -135.317214 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -455.659543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.659543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.497713 (E_RNA) where: Base-Base interactions energy: -322.663 where: short stacking energy: -131.851 Base-Backbone interact. energy: -0.110 local terms energy: -133.724358 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -38.645 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: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -546.303455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.303455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.313779 (E_RNA) where: Base-Base interactions energy: -379.464 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.125 local terms energy: -166.724371 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -543.367881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.367881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.515679 (E_RNA) where: Base-Base interactions energy: -375.923 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.356 local terms energy: -167.236762 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -47.209 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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -527.360966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.360966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.749942 (E_RNA) where: Base-Base interactions energy: -375.976 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.259 local terms energy: -151.514515 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.176 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: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -517.274312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.274312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.506281 (E_RNA) where: Base-Base interactions energy: -360.342 where: short stacking energy: -148.950 Base-Backbone interact. energy: -0.281 local terms energy: -156.883486 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -46.334 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: 252 Temperature: 1.100000 Total energy: -504.537524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.537524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.584504 (E_RNA) where: Base-Base interactions energy: -353.017 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.016 local terms energy: -151.551576 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -44.476 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: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -482.712845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.712845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.797154 (E_RNA) where: Base-Base interactions energy: -346.536 where: short stacking energy: -138.131 Base-Backbone interact. energy: -0.208 local terms energy: -136.052296 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -482.571105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.571105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.004103 (E_RNA) where: Base-Base interactions energy: -329.074 where: short stacking energy: -134.104 Base-Backbone interact. energy: -0.321 local terms energy: -153.609534 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -42.913 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: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -476.556063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.556063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.985248 (E_RNA) where: Base-Base interactions energy: -329.639 where: short stacking energy: -136.294 Base-Backbone interact. energy: -0.162 local terms energy: -147.183704 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -39.818 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: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -463.987941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.987941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.266199 (E_RNA) where: Base-Base interactions energy: -342.167 where: short stacking energy: -141.999 Base-Backbone interact. energy: -0.624 local terms energy: -121.475570 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -39.564 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: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -447.870251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.870251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.756822 (E_RNA) where: Base-Base interactions energy: -315.558 where: short stacking energy: -121.371 Base-Backbone interact. energy: -0.793 local terms energy: -132.406413 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -552.212510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.212510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.342468 (E_RNA) where: Base-Base interactions energy: -377.984 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.103 local terms energy: -174.255512 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -47.137 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: 253 Temperature: 0.950000 Total energy: -553.943915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.943915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.009199 (E_RNA) where: Base-Base interactions energy: -390.176 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.535 local terms energy: -163.298650 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -46.059 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: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -522.717569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.717569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.185642 (E_RNA) where: Base-Base interactions energy: -372.207 where: short stacking energy: -161.586 Base-Backbone interact. energy: 0.347 local terms energy: -151.325562 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -515.306186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.306186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.688001 (E_RNA) where: Base-Base interactions energy: -369.148 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.016 local terms energy: -146.523951 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -40.517 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: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -515.497318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.497318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.654441 (E_RNA) where: Base-Base interactions energy: -358.476 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.374 local terms energy: -156.804358 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -44.507 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: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -471.278028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.278028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.515178 (E_RNA) where: Base-Base interactions energy: -335.988 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.512 local terms energy: -135.015507 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -34.375 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: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -483.169484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.169484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.265254 (E_RNA) where: Base-Base interactions energy: -339.216 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.660 local terms energy: -143.389598 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -476.625089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.625089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.848587 (E_RNA) where: Base-Base interactions energy: -332.686 where: short stacking energy: -131.053 Base-Backbone interact. energy: -0.224 local terms energy: -143.938479 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -40.714 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: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -484.179224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.179224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.308943 (E_RNA) where: Base-Base interactions energy: -349.326 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.242 local terms energy: -134.740819 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -41.488 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: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -442.368406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.368406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.645606 (E_RNA) where: Base-Base interactions energy: -321.379 where: short stacking energy: -128.010 Base-Backbone interact. energy: -0.494 local terms energy: -120.772770 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -32.141 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: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -554.442322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.442322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.549468 (E_RNA) where: Base-Base interactions energy: -377.325 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.113 local terms energy: -177.112253 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -50.042 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: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -540.631203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.631203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.797553 (E_RNA) where: Base-Base interactions energy: -373.052 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.106 local terms energy: -167.639199 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -48.535 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: 254 Temperature: 1.000000 Total energy: -510.111331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.111331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.349675 (E_RNA) where: Base-Base interactions energy: -361.088 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.184 local terms energy: -149.077387 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -41.417 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: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -495.632105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.632105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.688299 (E_RNA) where: Base-Base interactions energy: -354.395 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.205 local terms energy: -141.088160 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -40.234 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: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -502.652275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.652275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.795818 (E_RNA) where: Base-Base interactions energy: -355.330 where: short stacking energy: -145.750 Base-Backbone interact. energy: -0.206 local terms energy: -147.260340 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -43.812 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: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -477.262250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.262250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.898497 (E_RNA) where: Base-Base interactions energy: -328.978 where: short stacking energy: -133.062 Base-Backbone interact. energy: -0.151 local terms energy: -148.769198 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -477.601059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.601059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.060056 (E_RNA) where: Base-Base interactions energy: -338.585 where: short stacking energy: -130.774 Base-Backbone interact. energy: 0.118 local terms energy: -139.592995 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -457.374230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.374230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.483437 (E_RNA) where: Base-Base interactions energy: -325.605 where: short stacking energy: -129.069 Base-Backbone interact. energy: 0.541 local terms energy: -132.419415 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -38.184 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: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -464.269656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.269656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.000118 (E_RNA) where: Base-Base interactions energy: -329.600 where: short stacking energy: -134.009 Base-Backbone interact. energy: -1.123 local terms energy: -134.277194 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -34.463 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: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -455.311498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.311498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.350389 (E_RNA) where: Base-Base interactions energy: -323.500 where: short stacking energy: -137.471 Base-Backbone interact. energy: -0.024 local terms energy: -132.826241 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -551.294631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.294631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.380746 (E_RNA) where: Base-Base interactions energy: -386.247 where: short stacking energy: -173.056 Base-Backbone interact. energy: -0.272 local terms energy: -164.861614 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -48.265 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: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -546.201044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.201044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.534300 (E_RNA) where: Base-Base interactions energy: -370.587 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.005 local terms energy: -175.943047 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -48.077 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: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -512.249246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.249246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.524745 (E_RNA) where: Base-Base interactions energy: -356.692 where: short stacking energy: -143.398 Base-Backbone interact. energy: -0.009 local terms energy: -155.823621 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -36.274 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: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -533.929624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.929624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.994040 (E_RNA) where: Base-Base interactions energy: -373.694 where: short stacking energy: -161.473 Base-Backbone interact. energy: 0.895 local terms energy: -161.195657 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -498.839431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.839431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.172152 (E_RNA) where: Base-Base interactions energy: -362.286 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.162 local terms energy: -136.723759 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -42.905 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: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -497.495268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.495268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.844442 (E_RNA) where: Base-Base interactions energy: -340.196 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.034 local terms energy: -157.615330 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -484.671069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.671069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.868541 (E_RNA) where: Base-Base interactions energy: -341.201 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.584 local terms energy: -143.083480 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -38.374 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: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -479.952447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.952447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.445538 (E_RNA) where: Base-Base interactions energy: -339.983 where: short stacking energy: -145.625 Base-Backbone interact. energy: -0.684 local terms energy: -139.778971 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -35.899 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: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -459.239050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.239050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.654611 (E_RNA) where: Base-Base interactions energy: -331.056 where: short stacking energy: -126.188 Base-Backbone interact. energy: -0.185 local terms energy: -128.413574 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -32.466 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: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -463.288476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.288476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.383681 (E_RNA) where: Base-Base interactions energy: -330.273 where: short stacking energy: -122.983 Base-Backbone interact. energy: -0.201 local terms energy: -132.909153 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -31.064 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: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -549.593744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.593744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.688523 (E_RNA) where: Base-Base interactions energy: -379.547 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.212 local terms energy: -169.930017 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -46.075 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: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -552.908239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.908239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.277600 (E_RNA) where: Base-Base interactions energy: -376.876 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.985 local terms energy: -175.416379 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -47.440 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: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -514.691386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.691386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.827851 (E_RNA) where: Base-Base interactions energy: -355.020 where: short stacking energy: -147.864 Base-Backbone interact. energy: -0.910 local terms energy: -158.898216 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -40.075 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: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -517.569990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.569990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.693778 (E_RNA) where: Base-Base interactions energy: -364.363 where: short stacking energy: -161.638 Base-Backbone interact. energy: 0.030 local terms energy: -153.360949 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -44.397 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: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -478.797096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.797096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.030141 (E_RNA) where: Base-Base interactions energy: -339.536 where: short stacking energy: -129.754 Base-Backbone interact. energy: -0.041 local terms energy: -139.453248 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -34.453 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -499.469295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.469295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.567831 (E_RNA) where: Base-Base interactions energy: -349.295 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.006 local terms energy: -150.266424 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -47.165 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: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -485.898202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.898202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.932580 (E_RNA) where: Base-Base interactions energy: -346.600 where: short stacking energy: -139.982 Base-Backbone interact. energy: 0.493 local terms energy: -139.825099 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -471.177446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.177446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.337674 (E_RNA) where: Base-Base interactions energy: -332.133 where: short stacking energy: -136.146 Base-Backbone interact. energy: -0.018 local terms energy: -139.186488 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -40.965 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: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -481.994085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.994085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.756024 (E_RNA) where: Base-Base interactions energy: -336.996 where: short stacking energy: -134.935 Base-Backbone interact. energy: 0.517 local terms energy: -146.277608 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -33.414 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: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -462.050121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.050121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.556596 (E_RNA) where: Base-Base interactions energy: -322.754 where: short stacking energy: -127.444 Base-Backbone interact. energy: 0.136 local terms energy: -139.938757 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -555.916062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.916062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.103383 (E_RNA) where: Base-Base interactions energy: -385.937 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.456 local terms energy: -169.710826 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -47.722 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: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -545.072020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.296647 (E_RNA) where: Base-Base interactions energy: -384.003 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.603 local terms energy: -160.690546 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -48.576 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: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -530.805871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.805871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.008873 (E_RNA) where: Base-Base interactions energy: -369.926 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.097 local terms energy: -160.986360 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -505.892017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.892017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.169649 (E_RNA) where: Base-Base interactions energy: -354.828 where: short stacking energy: -146.017 Base-Backbone interact. energy: 0.312 local terms energy: -151.654287 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -44.320 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: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -507.460408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.460408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.759354 (E_RNA) where: Base-Base interactions energy: -353.375 where: short stacking energy: -149.562 Base-Backbone interact. energy: -0.276 local terms energy: -154.108207 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -40.432 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: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -503.207268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.207268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.271057 (E_RNA) where: Base-Base interactions energy: -352.475 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.041 local terms energy: -150.755250 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -493.722899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.722899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.071314 (E_RNA) where: Base-Base interactions energy: -348.843 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.009 local terms energy: -145.219032 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -42.869 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: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -462.447225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.447225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.194013 (E_RNA) where: Base-Base interactions energy: -330.660 where: short stacking energy: -140.390 Base-Backbone interact. energy: -0.193 local terms energy: -132.340570 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -488.451019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.451019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.895029 (E_RNA) where: Base-Base interactions energy: -348.497 where: short stacking energy: -146.248 Base-Backbone interact. energy: -0.469 local terms energy: -139.928273 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -38.755 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: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -464.821246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.821246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.929358 (E_RNA) where: Base-Base interactions energy: -333.197 where: short stacking energy: -136.106 Base-Backbone interact. energy: -0.181 local terms energy: -131.551654 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -35.684 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: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -539.103735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.103735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.159835 (E_RNA) where: Base-Base interactions energy: -384.030 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.214 local terms energy: -154.915925 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -42.619 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: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -549.727005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.727005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.927926 (E_RNA) where: Base-Base interactions energy: -380.696 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.020 local terms energy: -169.211470 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -49.694 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -531.888298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.888298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.967976 (E_RNA) where: Base-Base interactions energy: -375.358 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.024 local terms energy: -156.585841 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -42.067 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: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -503.985707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.985707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.439599 (E_RNA) where: Base-Base interactions energy: -343.703 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.450 local terms energy: -160.286458 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -505.498808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.498808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.608653 (E_RNA) where: Base-Base interactions energy: -357.070 where: short stacking energy: -154.979 Base-Backbone interact. energy: 1.813 local terms energy: -150.351391 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -37.707 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: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -496.134995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.134995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.506393 (E_RNA) where: Base-Base interactions energy: -348.325 where: short stacking energy: -149.041 Base-Backbone interact. energy: -0.052 local terms energy: -148.129428 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -470.667924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.667924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.825817 (E_RNA) where: Base-Base interactions energy: -327.377 where: short stacking energy: -125.520 Base-Backbone interact. energy: -0.947 local terms energy: -142.501952 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -27.162 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: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -479.420374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.420374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.784194 (E_RNA) where: Base-Base interactions energy: -343.914 where: short stacking energy: -140.117 Base-Backbone interact. energy: -0.262 local terms energy: -135.607642 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -40.415 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: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -452.255722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.255722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.842083 (E_RNA) where: Base-Base interactions energy: -330.113 where: short stacking energy: -124.675 Base-Backbone interact. energy: 0.377 local terms energy: -123.106026 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -459.118666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.118666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.686109 (E_RNA) where: Base-Base interactions energy: -331.027 where: short stacking energy: -134.118 Base-Backbone interact. energy: -0.082 local terms energy: -128.577154 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -38.865 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: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -544.343986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.343986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.550907 (E_RNA) where: Base-Base interactions energy: -374.002 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.220 local terms energy: -170.328231 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -45.361 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: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -551.677664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.677664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.762968 (E_RNA) where: Base-Base interactions energy: -378.571 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.297 local terms energy: -172.895206 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -50.464 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -532.305456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.305456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.728229 (E_RNA) where: Base-Base interactions energy: -377.857 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.221 local terms energy: -154.650434 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -517.548719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.548719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.759849 (E_RNA) where: Base-Base interactions energy: -372.558 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.079 local terms energy: -145.122936 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -503.521893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.521893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.726840 (E_RNA) where: Base-Base interactions energy: -348.180 where: short stacking energy: -142.571 Base-Backbone interact. energy: -0.061 local terms energy: -155.485969 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -43.858 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -498.521085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.521085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.900618 (E_RNA) where: Base-Base interactions energy: -350.443 where: short stacking energy: -143.683 Base-Backbone interact. energy: -0.704 local terms energy: -147.753537 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -38.029 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: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -486.452781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.452781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.651838 (E_RNA) where: Base-Base interactions energy: -343.652 where: short stacking energy: -136.590 Base-Backbone interact. energy: -0.835 local terms energy: -142.164486 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -473.528973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.528973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.672890 (E_RNA) where: Base-Base interactions energy: -343.520 where: short stacking energy: -137.862 Base-Backbone interact. energy: 0.106 local terms energy: -130.259078 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -31.327 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: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -448.998951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.998951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.752945 (E_RNA) where: Base-Base interactions energy: -303.681 where: short stacking energy: -116.417 Base-Backbone interact. energy: -0.604 local terms energy: -145.468191 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -449.655699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.655699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.080738 (E_RNA) where: Base-Base interactions energy: -323.244 where: short stacking energy: -129.765 Base-Backbone interact. energy: -1.103 local terms energy: -125.733762 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -31.421 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: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -552.417074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.417074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.600237 (E_RNA) where: Base-Base interactions energy: -385.819 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.049 local terms energy: -166.732465 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -545.501673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.501673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.531869 (E_RNA) where: Base-Base interactions energy: -378.817 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.240 local terms energy: -166.475020 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -46.059 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: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -525.753258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.753258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.006216 (E_RNA) where: Base-Base interactions energy: -373.534 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.015 local terms energy: -152.456694 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -44.161 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: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -514.197731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.197731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.570656 (E_RNA) where: Base-Base interactions energy: -359.150 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.119 local terms energy: -155.301285 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -42.281 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -501.092211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.092211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.504121 (E_RNA) where: Base-Base interactions energy: -349.658 where: short stacking energy: -143.490 Base-Backbone interact. energy: 1.039 local terms energy: -152.884182 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -487.646857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.646857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.956180 (E_RNA) where: Base-Base interactions energy: -340.784 where: short stacking energy: -147.668 Base-Backbone interact. energy: 0.106 local terms energy: -147.277336 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -38.363 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: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -474.151347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.151347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.341067 (E_RNA) where: Base-Base interactions energy: -336.528 where: short stacking energy: -137.390 Base-Backbone interact. energy: -0.092 local terms energy: -137.721076 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -32.899 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: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -476.635512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.635512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.819816 (E_RNA) where: Base-Base interactions energy: -342.778 where: short stacking energy: -141.344 Base-Backbone interact. energy: -0.875 local terms energy: -133.166871 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -38.125 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: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -452.418881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.418881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.799089 (E_RNA) where: Base-Base interactions energy: -322.835 where: short stacking energy: -124.115 Base-Backbone interact. energy: -0.365 local terms energy: -129.599383 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -31.111 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -454.588928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.588928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.783190 (E_RNA) where: Base-Base interactions energy: -322.198 where: short stacking energy: -133.154 Base-Backbone interact. energy: -0.203 local terms energy: -132.381522 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -39.005 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -533.122592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.122592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.139768 (E_RNA) where: Base-Base interactions energy: -379.987 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.986 local terms energy: -152.166063 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 0.017 (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: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -541.592688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.592688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.760104 (E_RNA) where: Base-Base interactions energy: -383.130 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.007 local terms energy: -158.623213 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -46.709 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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -534.413127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.413127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.545549 (E_RNA) where: Base-Base interactions energy: -371.869 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.108 local terms energy: -162.568490 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -513.632428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.632428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.992087 (E_RNA) where: Base-Base interactions energy: -370.932 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.627 local terms energy: -142.433396 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -40.191 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: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -507.226963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.226963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.296932 (E_RNA) where: Base-Base interactions energy: -365.445 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.428 local terms energy: -141.423915 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -38.005 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: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -499.137158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.137158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.327285 (E_RNA) where: Base-Base interactions energy: -343.771 where: short stacking energy: -142.066 Base-Backbone interact. energy: -0.158 local terms energy: -155.398115 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -42.494 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: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -481.200803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.200803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.453058 (E_RNA) where: Base-Base interactions energy: -339.238 where: short stacking energy: -136.487 Base-Backbone interact. energy: -0.147 local terms energy: -142.068088 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -40.037 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: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -483.882370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.882370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.216199 (E_RNA) where: Base-Base interactions energy: -344.825 where: short stacking energy: -130.616 Base-Backbone interact. energy: -1.255 local terms energy: -138.135618 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -469.154578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.154578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.518498 (E_RNA) where: Base-Base interactions energy: -330.728 where: short stacking energy: -137.483 Base-Backbone interact. energy: -0.655 local terms energy: -138.136100 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -33.512 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: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -443.214207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.214207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.418977 (E_RNA) where: Base-Base interactions energy: -318.774 where: short stacking energy: -122.013 Base-Backbone interact. energy: -0.021 local terms energy: -124.623289 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -33.479 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: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -541.798611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.798611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896747 (E_RNA) where: Base-Base interactions energy: -378.113 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.350 local terms energy: -163.433692 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -538.231188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.231188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.754021 (E_RNA) where: Base-Base interactions energy: -375.525 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.633 local terms energy: -162.595841 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -48.422 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: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -542.105465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.105465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.318497 (E_RNA) where: Base-Base interactions energy: -381.715 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.512 local terms energy: -160.091776 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -509.519109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.519109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.631612 (E_RNA) where: Base-Base interactions energy: -359.310 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.170 local terms energy: -150.151906 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -42.199 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: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -507.966822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.966822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.157671 (E_RNA) where: Base-Base interactions energy: -357.639 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.411 local terms energy: -150.108113 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -37.242 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: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -487.874052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.874052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.477562 (E_RNA) where: Base-Base interactions energy: -358.412 where: short stacking energy: -149.326 Base-Backbone interact. energy: -0.173 local terms energy: -129.892554 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -41.478 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: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -493.757147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.757147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.870248 (E_RNA) where: Base-Base interactions energy: -353.512 where: short stacking energy: -147.500 Base-Backbone interact. energy: -0.005 local terms energy: -140.352386 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -40.934 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: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -467.219058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.219058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.491423 (E_RNA) where: Base-Base interactions energy: -331.620 where: short stacking energy: -130.477 Base-Backbone interact. energy: -0.076 local terms energy: -135.795664 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -460.064482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.064482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.379369 (E_RNA) where: Base-Base interactions energy: -326.124 where: short stacking energy: -127.690 Base-Backbone interact. energy: -1.223 local terms energy: -133.031987 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -32.509 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: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -440.720585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.720585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.583540 (E_RNA) where: Base-Base interactions energy: -319.489 where: short stacking energy: -131.715 Base-Backbone interact. energy: -1.691 local terms energy: -120.403048 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -32.783 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: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -548.230963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.230963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.467983 (E_RNA) where: Base-Base interactions energy: -376.799 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.402 local terms energy: -171.267477 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -528.033243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.033243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.047448 (E_RNA) where: Base-Base interactions energy: -375.843 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.227 local terms energy: -151.977580 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -42.486 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: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -538.166197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.166197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.296454 (E_RNA) where: Base-Base interactions energy: -382.034 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.184 local terms energy: -156.078754 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -43.842 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: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -512.236930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.236930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.367161 (E_RNA) where: Base-Base interactions energy: -358.926 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.152 local terms energy: -153.288956 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -500.487745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.487745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.899849 (E_RNA) where: Base-Base interactions energy: -353.525 where: short stacking energy: -145.434 Base-Backbone interact. energy: -1.063 local terms energy: -146.311926 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -490.592634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.592634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.964813 (E_RNA) where: Base-Base interactions energy: -343.945 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.019 local terms energy: -147.000296 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -37.934 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: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -481.660920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.660920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.736728 (E_RNA) where: Base-Base interactions energy: -335.835 where: short stacking energy: -133.314 Base-Backbone interact. energy: -1.263 local terms energy: -144.638162 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -36.952 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: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -462.332664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.332664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.792686 (E_RNA) where: Base-Base interactions energy: -324.297 where: short stacking energy: -129.425 Base-Backbone interact. energy: 0.897 local terms energy: -139.392495 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -36.123 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: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -459.503929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.503929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.749776 (E_RNA) where: Base-Base interactions energy: -323.216 where: short stacking energy: -126.207 Base-Backbone interact. energy: -0.468 local terms energy: -136.065585 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -29.395 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: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -447.020772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.020772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.440742 (E_RNA) where: Base-Base interactions energy: -326.032 where: short stacking energy: -129.522 Base-Backbone interact. energy: 1.017 local terms energy: -122.425130 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -34.430 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: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -546.358782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.358782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.420838 (E_RNA) where: Base-Base interactions energy: -387.575 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.008 local terms energy: -158.838102 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -533.727953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.727953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.019836 (E_RNA) where: Base-Base interactions energy: -377.021 where: short stacking energy: -162.588 Base-Backbone interact. energy: -1.447 local terms energy: -155.551906 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -43.310 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: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -525.585913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.585913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.859550 (E_RNA) where: Base-Base interactions energy: -361.344 where: short stacking energy: -145.847 Base-Backbone interact. energy: -1.264 local terms energy: -163.251899 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -513.004468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.004468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.209261 (E_RNA) where: Base-Base interactions energy: -365.851 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.027 local terms energy: -147.331254 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -43.306 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: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -507.271626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.271626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.432454 (E_RNA) where: Base-Base interactions energy: -359.944 where: short stacking energy: -154.875 Base-Backbone interact. energy: -1.270 local terms energy: -146.219013 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -40.741 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: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -494.550101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.550101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.768532 (E_RNA) where: Base-Base interactions energy: -346.684 where: short stacking energy: -143.986 Base-Backbone interact. energy: -0.106 local terms energy: -147.978157 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -42.394 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: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -466.307329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.307329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.521426 (E_RNA) where: Base-Base interactions energy: -337.628 where: short stacking energy: -128.771 Base-Backbone interact. energy: -0.424 local terms energy: -128.470331 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -31.613 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: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -460.294216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.294216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.742076 (E_RNA) where: Base-Base interactions energy: -323.838 where: short stacking energy: -125.765 Base-Backbone interact. energy: -1.140 local terms energy: -135.764486 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -464.773384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.773384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.457420 (E_RNA) where: Base-Base interactions energy: -324.419 where: short stacking energy: -136.663 Base-Backbone interact. energy: -0.096 local terms energy: -140.942953 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -43.000 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -440.380243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.380243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.747403 (E_RNA) where: Base-Base interactions energy: -315.867 where: short stacking energy: -129.383 Base-Backbone interact. energy: -0.788 local terms energy: -124.093072 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -33.837 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: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -544.613337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.613337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.680352 (E_RNA) where: Base-Base interactions energy: -383.695 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.753 local terms energy: -160.232252 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -47.095 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: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -525.570367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.570367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.816625 (E_RNA) where: Base-Base interactions energy: -373.272 where: short stacking energy: -153.033 Base-Backbone interact. energy: -0.012 local terms energy: -152.532715 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -41.803 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: 265 Temperature: 1.000000 Total energy: -535.009134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.009134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.046292 (E_RNA) where: Base-Base interactions energy: -364.145 where: short stacking energy: -148.782 Base-Backbone interact. energy: -1.427 local terms energy: -169.473872 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -521.885044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.885044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.150048 (E_RNA) where: Base-Base interactions energy: -361.450 where: short stacking energy: -147.164 Base-Backbone interact. energy: -1.152 local terms energy: -159.548139 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -42.323 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: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -506.601023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.601023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.284519 (E_RNA) where: Base-Base interactions energy: -350.356 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.060 local terms energy: -156.868734 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -44.632 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: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -483.404753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.404753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.739072 (E_RNA) where: Base-Base interactions energy: -339.779 where: short stacking energy: -137.638 Base-Backbone interact. energy: 0.669 local terms energy: -144.628287 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -34.829 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: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -476.634313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.634313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.538618 (E_RNA) where: Base-Base interactions energy: -331.977 where: short stacking energy: -133.771 Base-Backbone interact. energy: -0.154 local terms energy: -145.407665 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -35.185 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: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -464.458620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.458620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.711505 (E_RNA) where: Base-Base interactions energy: -332.640 where: short stacking energy: -127.396 Base-Backbone interact. energy: -0.056 local terms energy: -132.015572 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -35.248 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: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -466.658686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.658686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.870011 (E_RNA) where: Base-Base interactions energy: -325.541 where: short stacking energy: -127.968 Base-Backbone interact. energy: -0.114 local terms energy: -141.215367 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -453.485783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.485783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.868783 (E_RNA) where: Base-Base interactions energy: -328.297 where: short stacking energy: -140.009 Base-Backbone interact. energy: -0.679 local terms energy: -124.892744 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -37.778 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: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -543.356141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.356141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.377977 (E_RNA) where: Base-Base interactions energy: -382.156 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.019 local terms energy: -161.202717 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -46.829 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: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -529.530339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.530339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.729519 (E_RNA) where: Base-Base interactions energy: -362.241 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.298 local terms energy: -167.189638 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -529.017446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.017446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.277671 (E_RNA) where: Base-Base interactions energy: -375.230 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.899 local terms energy: -153.148827 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -44.699 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: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -527.861091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.861091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.174173 (E_RNA) where: Base-Base interactions energy: -365.664 where: short stacking energy: -156.856 Base-Backbone interact. energy: 0.709 local terms energy: -163.219353 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -46.934 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: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -499.239334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.239334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.965555 (E_RNA) where: Base-Base interactions energy: -348.721 where: short stacking energy: -146.256 Base-Backbone interact. energy: -0.649 local terms energy: -150.595048 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -477.862350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.862350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.153276 (E_RNA) where: Base-Base interactions energy: -339.300 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.626 local terms energy: -138.227193 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -41.810 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: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -478.435286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.435286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.646143 (E_RNA) where: Base-Base interactions energy: -341.859 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.160 local terms energy: -136.626834 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -484.669014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.669014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.982572 (E_RNA) where: Base-Base interactions energy: -332.605 where: short stacking energy: -141.204 Base-Backbone interact. energy: -0.319 local terms energy: -152.057822 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -462.176697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.176697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.487991 (E_RNA) where: Base-Base interactions energy: -334.249 where: short stacking energy: -129.834 Base-Backbone interact. energy: -0.746 local terms energy: -127.493711 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -451.996727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.996727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.852208 (E_RNA) where: Base-Base interactions energy: -323.901 where: short stacking energy: -120.806 Base-Backbone interact. energy: -0.202 local terms energy: -128.749121 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -555.322034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.322034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.477253 (E_RNA) where: Base-Base interactions energy: -386.011 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.044 local terms energy: -169.422647 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.386 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -546.973635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.973635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.162739 (E_RNA) where: Base-Base interactions energy: -385.757 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.325 local terms energy: -161.080893 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -523.352960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.352960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.485102 (E_RNA) where: Base-Base interactions energy: -370.505 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.180 local terms energy: -152.800135 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -499.780264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.780264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.892848 (E_RNA) where: Base-Base interactions energy: -346.434 where: short stacking energy: -134.271 Base-Backbone interact. energy: -1.093 local terms energy: -152.365940 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -37.485 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: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -519.748558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.748558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.769899 (E_RNA) where: Base-Base interactions energy: -356.279 where: short stacking energy: -149.614 Base-Backbone interact. energy: -0.627 local terms energy: -162.864169 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -509.228912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.228912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.939698 (E_RNA) where: Base-Base interactions energy: -357.982 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.235 local terms energy: -151.722174 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -499.043848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.043848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.356674 (E_RNA) where: Base-Base interactions energy: -351.028 where: short stacking energy: -142.671 Base-Backbone interact. energy: -0.116 local terms energy: -148.212870 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -40.218 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -476.238029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.238029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.360405 (E_RNA) where: Base-Base interactions energy: -334.595 where: short stacking energy: -138.028 Base-Backbone interact. energy: 0.853 local terms energy: -142.618166 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -472.686186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.686186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.973420 (E_RNA) where: Base-Base interactions energy: -341.109 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.084 local terms energy: -131.781181 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -40.032 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: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -450.549882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.549882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.926062 (E_RNA) where: Base-Base interactions energy: -321.559 where: short stacking energy: -127.142 Base-Backbone interact. energy: -0.106 local terms energy: -129.261163 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -32.813 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: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -557.243692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.243692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.493139 (E_RNA) where: Base-Base interactions energy: -386.387 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.575 local terms energy: -170.531361 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -46.811 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: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -542.646383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.646383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.811752 (E_RNA) where: Base-Base interactions energy: -375.458 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.311 local terms energy: -167.042177 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.931 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: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -532.368495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.368495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.820623 (E_RNA) where: Base-Base interactions energy: -374.122 where: short stacking energy: -162.393 Base-Backbone interact. energy: 1.023 local terms energy: -159.721387 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -42.306 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: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -509.928047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.928047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.508038 (E_RNA) where: Base-Base interactions energy: -360.949 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.041 local terms energy: -149.518013 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -43.469 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -527.345993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.345993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.566471 (E_RNA) where: Base-Base interactions energy: -368.728 where: short stacking energy: -153.225 Base-Backbone interact. energy: 0.423 local terms energy: -159.261785 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -46.266 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: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -500.672665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.672665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.153269 (E_RNA) where: Base-Base interactions energy: -352.998 where: short stacking energy: -145.762 Base-Backbone interact. energy: -0.059 local terms energy: -148.096386 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -487.412617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.412617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.613455 (E_RNA) where: Base-Base interactions energy: -344.643 where: short stacking energy: -144.179 Base-Backbone interact. energy: -0.214 local terms energy: -142.756349 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -41.179 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: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -466.771437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.771437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.991868 (E_RNA) where: Base-Base interactions energy: -338.710 where: short stacking energy: -132.650 Base-Backbone interact. energy: 0.772 local terms energy: -129.054141 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -37.839 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: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -462.496919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.496919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.408783 (E_RNA) where: Base-Base interactions energy: -321.630 where: short stacking energy: -131.469 Base-Backbone interact. energy: -0.046 local terms energy: -141.733394 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -37.582 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: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -439.445080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.445080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.985314 (E_RNA) where: Base-Base interactions energy: -317.086 where: short stacking energy: -129.529 Base-Backbone interact. energy: -0.290 local terms energy: -122.610004 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -32.022 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: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -560.069767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.069767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.073310 (E_RNA) where: Base-Base interactions energy: -392.774 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.682 local terms energy: -166.617950 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -552.545526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.545526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.681685 (E_RNA) where: Base-Base interactions energy: -381.068 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.621 local terms energy: -170.992604 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -50.021 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: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -523.420907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.420907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.504060 (E_RNA) where: Base-Base interactions energy: -365.137 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.099 local terms energy: -158.268689 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -515.034013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.034013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.216097 (E_RNA) where: Base-Base interactions energy: -363.423 where: short stacking energy: -147.187 Base-Backbone interact. energy: 2.562 local terms energy: -154.355267 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -41.375 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: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -500.873756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.873756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.346050 (E_RNA) where: Base-Base interactions energy: -346.721 where: short stacking energy: -147.025 Base-Backbone interact. energy: -0.297 local terms energy: -154.328093 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -45.945 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: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -514.319175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.319175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.517257 (E_RNA) where: Base-Base interactions energy: -366.229 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.264 local terms energy: -148.023808 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -39.893 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: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -488.086002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.086002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.100342 (E_RNA) where: Base-Base interactions energy: -339.608 where: short stacking energy: -138.559 Base-Backbone interact. energy: -0.500 local terms energy: -147.992453 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -39.543 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: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -489.007580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.007580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.460437 (E_RNA) where: Base-Base interactions energy: -353.562 where: short stacking energy: -141.033 Base-Backbone interact. energy: -0.201 local terms energy: -135.697786 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -457.126333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.126333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.119990 (E_RNA) where: Base-Base interactions energy: -316.701 where: short stacking energy: -125.615 Base-Backbone interact. energy: -1.007 local terms energy: -140.412239 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -35.195 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: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -453.147776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.147776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.590465 (E_RNA) where: Base-Base interactions energy: -326.206 where: short stacking energy: -128.114 Base-Backbone interact. energy: -1.507 local terms energy: -125.876597 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -36.737 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: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -559.298561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.298561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.504133 (E_RNA) where: Base-Base interactions energy: -383.501 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.295 local terms energy: -175.708614 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -46.937 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: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -559.192962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.192962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269805 (E_RNA) where: Base-Base interactions energy: -396.901 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.138 local terms energy: -162.230621 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.077 (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: 270 Temperature: 1.000000 Total energy: -513.583139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.583139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.020716 (E_RNA) where: Base-Base interactions energy: -362.388 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.191 local terms energy: -151.441479 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -520.063498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.063498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.179904 (E_RNA) where: Base-Base interactions energy: -363.143 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.017 local terms energy: -157.020187 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -44.733 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: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -505.532681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.532681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.171578 (E_RNA) where: Base-Base interactions energy: -363.064 where: short stacking energy: -151.045 Base-Backbone interact. energy: -1.497 local terms energy: -141.610862 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -43.511 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -494.198707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.198707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.632665 (E_RNA) where: Base-Base interactions energy: -338.106 where: short stacking energy: -144.851 Base-Backbone interact. energy: -0.003 local terms energy: -156.523402 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -43.768 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: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -492.304197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.304197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.593192 (E_RNA) where: Base-Base interactions energy: -354.857 where: short stacking energy: -140.002 Base-Backbone interact. energy: -0.137 local terms energy: -137.599582 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -37.618 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: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -465.382701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.382701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.961172 (E_RNA) where: Base-Base interactions energy: -331.089 where: short stacking energy: -144.500 Base-Backbone interact. energy: -0.095 local terms energy: -134.776887 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -465.176060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.176060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.368984 (E_RNA) where: Base-Base interactions energy: -319.104 where: short stacking energy: -124.477 Base-Backbone interact. energy: -0.813 local terms energy: -145.452296 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -39.310 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -466.497918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.497918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.849137 (E_RNA) where: Base-Base interactions energy: -340.244 where: short stacking energy: -125.317 Base-Backbone interact. energy: -0.290 local terms energy: -126.315038 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -30.209 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: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -550.013412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.013412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.306506 (E_RNA) where: Base-Base interactions energy: -379.374 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.332 local terms energy: -170.600520 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -49.303 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: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -537.515973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.515973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.759176 (E_RNA) where: Base-Base interactions energy: -372.118 where: short stacking energy: -157.417 Base-Backbone interact. energy: -1.378 local terms energy: -164.263752 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -45.929 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: 271 Temperature: 1.000000 Total energy: -536.942294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.942294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976539 (E_RNA) where: Base-Base interactions energy: -378.846 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.080 local terms energy: -158.050924 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.034 (S_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: 1.050000 Total energy: -511.179215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.179215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.402646 (E_RNA) where: Base-Base interactions energy: -354.167 where: short stacking energy: -148.036 Base-Backbone interact. energy: 0.086 local terms energy: -157.321572 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -41.660 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: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -516.074106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.074106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.087492 (E_RNA) where: Base-Base interactions energy: -368.873 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.125 local terms energy: -147.089173 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -495.407715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.407715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.923595 (E_RNA) where: Base-Base interactions energy: -359.125 where: short stacking energy: -152.783 Base-Backbone interact. energy: -1.371 local terms energy: -135.427858 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -496.561957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.561957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.836670 (E_RNA) where: Base-Base interactions energy: -351.256 where: short stacking energy: -143.593 Base-Backbone interact. energy: -0.141 local terms energy: -145.439882 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -466.143857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.143857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.438794 (E_RNA) where: Base-Base interactions energy: -328.826 where: short stacking energy: -130.506 Base-Backbone interact. energy: -0.458 local terms energy: -137.155529 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -37.707 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: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -450.941619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.941619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.737915 (E_RNA) where: Base-Base interactions energy: -317.409 where: short stacking energy: -122.200 Base-Backbone interact. energy: -0.188 local terms energy: -134.141350 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -455.565165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.565165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.843542 (E_RNA) where: Base-Base interactions energy: -322.008 where: short stacking energy: -129.235 Base-Backbone interact. energy: -0.185 local terms energy: -133.650635 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -33.242 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: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -555.221188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.221188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.398609 (E_RNA) where: Base-Base interactions energy: -386.343 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.052 local terms energy: -169.004047 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.934 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: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -543.533621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.533621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.821788 (E_RNA) where: Base-Base interactions energy: -370.556 where: short stacking energy: -164.407 Base-Backbone interact. energy: 0.315 local terms energy: -173.580272 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -47.735 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: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -533.649148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.649148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.874273 (E_RNA) where: Base-Base interactions energy: -364.166 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.036 local terms energy: -169.672129 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -46.087 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: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -515.047564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.047564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.480311 (E_RNA) where: Base-Base interactions energy: -356.326 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.790 local terms energy: -158.364330 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -42.145 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: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -508.493499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.493499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.630616 (E_RNA) where: Base-Base interactions energy: -362.401 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.201 local terms energy: -146.029130 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -511.064871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.064871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.325334 (E_RNA) where: Base-Base interactions energy: -364.133 where: short stacking energy: -146.594 Base-Backbone interact. energy: -0.655 local terms energy: -146.537179 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -40.534 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: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -485.165834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.165834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.273659 (E_RNA) where: Base-Base interactions energy: -349.945 where: short stacking energy: -142.447 Base-Backbone interact. energy: -0.675 local terms energy: -134.653391 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -39.897 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: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -480.022807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.022807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.299339 (E_RNA) where: Base-Base interactions energy: -348.116 where: short stacking energy: -135.196 Base-Backbone interact. energy: -0.303 local terms energy: -131.880849 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -36.804 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: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -467.945330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.945330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.335222 (E_RNA) where: Base-Base interactions energy: -336.311 where: short stacking energy: -140.057 Base-Backbone interact. energy: -0.346 local terms energy: -131.678895 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -39.573 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: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -448.139579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.139579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.439190 (E_RNA) where: Base-Base interactions energy: -321.722 where: short stacking energy: -119.586 Base-Backbone interact. energy: -0.213 local terms energy: -126.503616 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -34.024 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: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -536.460500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.460500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.816978 (E_RNA) where: Base-Base interactions energy: -373.076 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.143 local terms energy: -163.598232 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -529.638210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.638210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.881452 (E_RNA) where: Base-Base interactions energy: -363.616 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.840 local terms energy: -165.425814 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -43.053 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -539.978295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.978295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.258374 (E_RNA) where: Base-Base interactions energy: -370.967 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.164 local terms energy: -169.127334 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -533.302650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.302650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.517149 (E_RNA) where: Base-Base interactions energy: -374.583 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.900 local terms energy: -158.034970 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -42.466 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: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -486.345549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.345549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.555242 (E_RNA) where: Base-Base interactions energy: -347.034 where: short stacking energy: -146.744 Base-Backbone interact. energy: -0.128 local terms energy: -139.393208 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -37.078 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -512.991083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.991083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.212026 (E_RNA) where: Base-Base interactions energy: -366.021 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.013 local terms energy: -147.177844 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -41.074 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: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -485.670233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.670233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.608427 (E_RNA) where: Base-Base interactions energy: -334.315 where: short stacking energy: -140.261 Base-Backbone interact. energy: -0.506 local terms energy: -151.786942 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -472.482494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.482494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.189443 (E_RNA) where: Base-Base interactions energy: -331.432 where: short stacking energy: -131.856 Base-Backbone interact. energy: -0.249 local terms energy: -141.508513 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -437.988958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.988958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.142153 (E_RNA) where: Base-Base interactions energy: -303.141 where: short stacking energy: -121.186 Base-Backbone interact. energy: 1.151 local terms energy: -136.152189 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -33.146 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: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -459.875213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.875213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.387567 (E_RNA) where: Base-Base interactions energy: -326.716 where: short stacking energy: -136.670 Base-Backbone interact. energy: -0.376 local terms energy: -133.295710 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -36.414 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: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -554.115745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.115745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.298331 (E_RNA) where: Base-Base interactions energy: -395.777 where: short stacking energy: -170.532 Base-Backbone interact. energy: 0.187 local terms energy: -158.708390 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -540.106637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.106637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.163696 (E_RNA) where: Base-Base interactions energy: -377.805 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.597 local terms energy: -161.762083 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -544.811170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.811170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.089007 (E_RNA) where: Base-Base interactions energy: -387.339 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.880 local terms energy: -156.870799 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -48.497 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: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -531.525315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.525315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.814717 (E_RNA) where: Base-Base interactions energy: -368.325 where: short stacking energy: -160.690 Base-Backbone interact. energy: 0.292 local terms energy: -163.781336 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -506.683423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.683423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.862399 (E_RNA) where: Base-Base interactions energy: -358.838 where: short stacking energy: -144.076 Base-Backbone interact. energy: -0.994 local terms energy: -147.030652 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -41.515 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -477.890328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.890328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.245078 (E_RNA) where: Base-Base interactions energy: -336.658 where: short stacking energy: -124.861 Base-Backbone interact. energy: -0.767 local terms energy: -140.820435 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -33.919 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -481.598950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.598950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.928335 (E_RNA) where: Base-Base interactions energy: -345.888 where: short stacking energy: -136.139 Base-Backbone interact. energy: -0.239 local terms energy: -135.801961 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -36.605 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: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -476.834984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.834984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.212335 (E_RNA) where: Base-Base interactions energy: -330.034 where: short stacking energy: -128.413 Base-Backbone interact. energy: -0.021 local terms energy: -147.157462 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -479.936638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.936638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.470314 (E_RNA) where: Base-Base interactions energy: -340.909 where: short stacking energy: -136.838 Base-Backbone interact. energy: -1.399 local terms energy: -138.162479 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -38.167 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -453.127089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.127089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.652095 (E_RNA) where: Base-Base interactions energy: -329.414 where: short stacking energy: -135.849 Base-Backbone interact. energy: 1.236 local terms energy: -125.474237 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -32.375 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: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -552.574806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.574806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.629565 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -167.354 Base-Backbone interact. energy: -1.064 local terms energy: -165.412460 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -539.025497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.025497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.122807 (E_RNA) where: Base-Base interactions energy: -372.003 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.129 local terms energy: -166.990401 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -47.646 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: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -545.190279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.190279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.413623 (E_RNA) where: Base-Base interactions energy: -374.313 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.501 local terms energy: -170.599255 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -46.709 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: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -515.809327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.809327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.048536 (E_RNA) where: Base-Base interactions energy: -360.055 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.118 local terms energy: -155.875566 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -40.462 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: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -502.219249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.219249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.659531 (E_RNA) where: Base-Base interactions energy: -347.335 where: short stacking energy: -143.240 Base-Backbone interact. energy: -0.429 local terms energy: -154.896272 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -43.443 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: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -497.256417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.256417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.645914 (E_RNA) where: Base-Base interactions energy: -339.576 where: short stacking energy: -148.087 Base-Backbone interact. energy: 1.392 local terms energy: -159.461701 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -464.612095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.612095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.689739 (E_RNA) where: Base-Base interactions energy: -331.793 where: short stacking energy: -138.819 Base-Backbone interact. energy: -0.217 local terms energy: -132.680313 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -463.703995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.703995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.809404 (E_RNA) where: Base-Base interactions energy: -336.312 where: short stacking energy: -133.866 Base-Backbone interact. energy: -0.613 local terms energy: -126.883972 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -473.861722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.861722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.282684 (E_RNA) where: Base-Base interactions energy: -332.346 where: short stacking energy: -142.487 Base-Backbone interact. energy: 0.132 local terms energy: -142.068729 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -42.058 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -455.916647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.916647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.464286 (E_RNA) where: Base-Base interactions energy: -323.147 where: short stacking energy: -129.608 Base-Backbone interact. energy: -0.295 local terms energy: -133.022562 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -37.325 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: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -551.901638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.901638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.079041 (E_RNA) where: Base-Base interactions energy: -378.055 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.155 local terms energy: -173.868874 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -48.681 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: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -537.199151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.199151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.287295 (E_RNA) where: Base-Base interactions energy: -371.594 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.094 local terms energy: -165.599061 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -46.107 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: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -535.651894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.651894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.970507 (E_RNA) where: Base-Base interactions energy: -377.747 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.616 local terms energy: -157.606934 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -46.509 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: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -522.839070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.839070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.995242 (E_RNA) where: Base-Base interactions energy: -378.884 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.787 local terms energy: -143.324513 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -42.605 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: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -522.073219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.073219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.189742 (E_RNA) where: Base-Base interactions energy: -377.195 where: short stacking energy: -157.385 Base-Backbone interact. energy: -1.218 local terms energy: -143.776318 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -42.073 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: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -488.260697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.260697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.386906 (E_RNA) where: Base-Base interactions energy: -340.259 where: short stacking energy: -131.891 Base-Backbone interact. energy: 1.695 local terms energy: -149.822794 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -37.054 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: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -488.385966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.385966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.448131 (E_RNA) where: Base-Base interactions energy: -347.954 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.214 local terms energy: -140.280629 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -470.910982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.910982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.016911 (E_RNA) where: Base-Base interactions energy: -339.593 where: short stacking energy: -128.436 Base-Backbone interact. energy: 0.012 local terms energy: -131.435821 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -469.404100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.404100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.494712 (E_RNA) where: Base-Base interactions energy: -331.006 where: short stacking energy: -132.708 Base-Backbone interact. energy: -0.786 local terms energy: -137.703428 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -36.209 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: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -463.319773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.319773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.358852 (E_RNA) where: Base-Base interactions energy: -337.668 where: short stacking energy: -143.718 Base-Backbone interact. energy: -0.186 local terms energy: -125.505162 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -35.851 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -540.745446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.745446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.027479 (E_RNA) where: Base-Base interactions energy: -377.444 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.062 local terms energy: -163.521324 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -45.464 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: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -538.387745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.387745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.622527 (E_RNA) where: Base-Base interactions energy: -376.334 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.294 local terms energy: -161.994077 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -43.630 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: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -531.391038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.391038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.837606 (E_RNA) where: Base-Base interactions energy: -360.967 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.989 local terms energy: -169.882387 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -526.982367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.982367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.449479 (E_RNA) where: Base-Base interactions energy: -371.553 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.098 local terms energy: -155.798257 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -46.370 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: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -510.785309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.785309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.885424 (E_RNA) where: Base-Base interactions energy: -364.325 where: short stacking energy: -150.300 Base-Backbone interact. energy: 3.256 local terms energy: -149.817155 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -39.964 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: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -475.655326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.655326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.089886 (E_RNA) where: Base-Base interactions energy: -330.587 where: short stacking energy: -128.558 Base-Backbone interact. energy: -0.919 local terms energy: -144.583422 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -33.034 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: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -479.895019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.895019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.296161 (E_RNA) where: Base-Base interactions energy: -327.685 where: short stacking energy: -135.823 Base-Backbone interact. energy: -0.149 local terms energy: -152.462059 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -40.037 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: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -474.914081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.914081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.336663 (E_RNA) where: Base-Base interactions energy: -340.008 where: short stacking energy: -131.080 Base-Backbone interact. energy: -0.750 local terms energy: -134.578556 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -470.409483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.409483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.817743 (E_RNA) where: Base-Base interactions energy: -330.145 where: short stacking energy: -135.381 Base-Backbone interact. energy: -0.144 local terms energy: -140.528401 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -451.366049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.366049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.542434 (E_RNA) where: Base-Base interactions energy: -327.781 where: short stacking energy: -139.717 Base-Backbone interact. energy: -0.121 local terms energy: -123.639736 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -31.545 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: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -556.428569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.428569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.643063 (E_RNA) where: Base-Base interactions energy: -385.126 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.097 local terms energy: -171.420608 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -45.035 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: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -543.600948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.600948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.023044 (E_RNA) where: Base-Base interactions energy: -375.777 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.004 local terms energy: -168.242527 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -523.319313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.319313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.392966 (E_RNA) where: Base-Base interactions energy: -366.797 where: short stacking energy: -148.047 Base-Backbone interact. energy: 0.231 local terms energy: -156.827066 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -41.425 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: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -518.485789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.485789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.955857 (E_RNA) where: Base-Base interactions energy: -367.388 where: short stacking energy: -154.553 Base-Backbone interact. energy: -0.210 local terms energy: -151.357977 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -44.463 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -489.871676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.871676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.005178 (E_RNA) where: Base-Base interactions energy: -352.816 where: short stacking energy: -135.756 Base-Backbone interact. energy: -0.581 local terms energy: -136.608732 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -34.559 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: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -495.106207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.106207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.210329 (E_RNA) where: Base-Base interactions energy: -346.969 where: short stacking energy: -150.739 Base-Backbone interact. energy: 0.503 local terms energy: -148.744369 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -46.103 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: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -474.523617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.523617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.062346 (E_RNA) where: Base-Base interactions energy: -339.290 where: short stacking energy: -133.146 Base-Backbone interact. energy: 0.960 local terms energy: -136.732216 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -31.284 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: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -491.075246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.075246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.091092 (E_RNA) where: Base-Base interactions energy: -353.396 where: short stacking energy: -142.251 Base-Backbone interact. energy: -0.212 local terms energy: -137.482622 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -442.827379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.827379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.314283 (E_RNA) where: Base-Base interactions energy: -311.947 where: short stacking energy: -120.253 Base-Backbone interact. energy: 2.955 local terms energy: -134.321950 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -32.488 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: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -449.018877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.018877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.260028 (E_RNA) where: Base-Base interactions energy: -338.675 where: short stacking energy: -136.795 Base-Backbone interact. energy: 0.482 local terms energy: -111.067452 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -32.114 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: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -547.536976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.536976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.716833 (E_RNA) where: Base-Base interactions energy: -374.558 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.623 local terms energy: -172.536384 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -45.632 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: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -541.598781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.598781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.660545 (E_RNA) where: Base-Base interactions energy: -385.449 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.155 local terms energy: -156.057245 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -537.959367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.959367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.132537 (E_RNA) where: Base-Base interactions energy: -380.519 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.616 local terms energy: -156.997206 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -47.578 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: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -505.237252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.237252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.611358 (E_RNA) where: Base-Base interactions energy: -352.166 where: short stacking energy: -149.593 Base-Backbone interact. energy: -0.842 local terms energy: -152.602771 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -42.097 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: 279 Temperature: 1.100000 Total energy: -529.237535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.237535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.327351 (E_RNA) where: Base-Base interactions energy: -369.772 where: short stacking energy: -157.752 Base-Backbone interact. energy: 1.798 local terms energy: -161.353359 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -495.512919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.512919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.753512 (E_RNA) where: Base-Base interactions energy: -339.707 where: short stacking energy: -139.702 Base-Backbone interact. energy: 0.108 local terms energy: -156.154823 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -474.752677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.752677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.012760 (E_RNA) where: Base-Base interactions energy: -325.262 where: short stacking energy: -135.235 Base-Backbone interact. energy: -0.114 local terms energy: -149.637267 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -36.073 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: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -466.701330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.701330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.990736 (E_RNA) where: Base-Base interactions energy: -336.096 where: short stacking energy: -135.587 Base-Backbone interact. energy: -0.573 local terms energy: -130.321931 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -454.887510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.887510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.098289 (E_RNA) where: Base-Base interactions energy: -319.085 where: short stacking energy: -136.381 Base-Backbone interact. energy: -0.700 local terms energy: -136.312469 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -469.883524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.883524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.968693 (E_RNA) where: Base-Base interactions energy: -333.946 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.487 local terms energy: -135.535857 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -36.984 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: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -549.942508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.942508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.005380 (E_RNA) where: Base-Base interactions energy: -384.488 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.077 local terms energy: -165.441243 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.063 (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: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -538.002822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.002822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.431650 (E_RNA) where: Base-Base interactions energy: -369.934 where: short stacking energy: -165.850 Base-Backbone interact. energy: 0.708 local terms energy: -169.206475 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -46.577 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: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -533.551482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.551482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.751891 (E_RNA) where: Base-Base interactions energy: -374.049 where: short stacking energy: -157.443 Base-Backbone interact. energy: 0.444 local terms energy: -160.146885 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -44.341 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: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -508.425772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.425772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.454190 (E_RNA) where: Base-Base interactions energy: -358.663 where: short stacking energy: -153.071 Base-Backbone interact. energy: 0.338 local terms energy: -150.128927 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -520.372031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.372031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.606392 (E_RNA) where: Base-Base interactions energy: -360.822 where: short stacking energy: -146.145 Base-Backbone interact. energy: -0.037 local terms energy: -159.747578 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -41.895 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: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -480.032825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.032825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.179427 (E_RNA) where: Base-Base interactions energy: -339.426 where: short stacking energy: -136.089 Base-Backbone interact. energy: -0.752 local terms energy: -140.001673 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -34.122 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: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -482.088669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.088669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.213936 (E_RNA) where: Base-Base interactions energy: -343.574 where: short stacking energy: -142.535 Base-Backbone interact. energy: 0.464 local terms energy: -139.104304 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -39.232 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: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -478.483934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.483934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.237518 (E_RNA) where: Base-Base interactions energy: -335.180 where: short stacking energy: -139.073 Base-Backbone interact. energy: -0.115 local terms energy: -143.942153 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -449.822214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.822214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.298494 (E_RNA) where: Base-Base interactions energy: -322.695 where: short stacking energy: -122.419 Base-Backbone interact. energy: -1.300 local terms energy: -126.303345 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -30.786 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: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -448.561978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.561978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.904649 (E_RNA) where: Base-Base interactions energy: -327.161 where: short stacking energy: -123.619 Base-Backbone interact. energy: -0.643 local terms energy: -121.100959 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -31.310 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: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -556.016751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.016751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295197 (E_RNA) where: Base-Base interactions energy: -385.209 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.148 local terms energy: -170.938751 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -549.658878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.658878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.708906 (E_RNA) where: Base-Base interactions energy: -379.132 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.047 local terms energy: -170.529752 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -47.129 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: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -528.395586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.395586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.617317 (E_RNA) where: Base-Base interactions energy: -364.014 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.153 local terms energy: -164.450029 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -43.722 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: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -509.771219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.771219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.215204 (E_RNA) where: Base-Base interactions energy: -355.738 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.066 local terms energy: -154.410989 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -42.106 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: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -513.822609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.822609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.139632 (E_RNA) where: Base-Base interactions energy: -371.680 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.164 local terms energy: -142.295663 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -45.008 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: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -495.503253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.503253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.060279 (E_RNA) where: Base-Base interactions energy: -347.722 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.019 local terms energy: -148.319883 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -43.402 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: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -481.387002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.387002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.443793 (E_RNA) where: Base-Base interactions energy: -348.439 where: short stacking energy: -136.847 Base-Backbone interact. energy: -0.279 local terms energy: -132.726047 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -471.821252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.821252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.144654 (E_RNA) where: Base-Base interactions energy: -343.141 where: short stacking energy: -141.814 Base-Backbone interact. energy: 0.331 local terms energy: -129.334966 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -36.804 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: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -467.493315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.493315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.849607 (E_RNA) where: Base-Base interactions energy: -341.475 where: short stacking energy: -141.833 Base-Backbone interact. energy: -0.654 local terms energy: -125.720559 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -449.848764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.848764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.465574 (E_RNA) where: Base-Base interactions energy: -311.537 where: short stacking energy: -118.633 Base-Backbone interact. energy: -0.221 local terms energy: -138.706860 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -34.671 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: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -546.300602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.300602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.407150 (E_RNA) where: Base-Base interactions energy: -375.780 where: short stacking energy: -163.160 Base-Backbone interact. energy: 0.179 local terms energy: -170.806748 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -46.040 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: 282 Temperature: 0.950000 Total energy: -532.507721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.507721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.580014 (E_RNA) where: Base-Base interactions energy: -382.050 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.417 local terms energy: -150.113551 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -38.107 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -529.824118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.824118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.050101 (E_RNA) where: Base-Base interactions energy: -366.563 where: short stacking energy: -160.079 Base-Backbone interact. energy: 0.293 local terms energy: -163.779734 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -46.236 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: 282 Temperature: 1.050000 Total energy: -516.884782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.884782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.247709 (E_RNA) where: Base-Base interactions energy: -374.727 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.241 local terms energy: -142.280210 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -42.094 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: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -503.992728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.992728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.308186 (E_RNA) where: Base-Base interactions energy: -355.031 where: short stacking energy: -152.016 Base-Backbone interact. energy: 0.009 local terms energy: -149.285909 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -503.995137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.995137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.131098 (E_RNA) where: Base-Base interactions energy: -359.940 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.110 local terms energy: -144.080555 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -44.751 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: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -517.651847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.651847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.913100 (E_RNA) where: Base-Base interactions energy: -368.859 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.103 local terms energy: -148.951297 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -481.416032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.416032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.820098 (E_RNA) where: Base-Base interactions energy: -349.839 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.286 local terms energy: -131.695114 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -468.455008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.455008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.220637 (E_RNA) where: Base-Base interactions energy: -332.051 where: short stacking energy: -136.825 Base-Backbone interact. energy: -1.205 local terms energy: -135.965518 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -33.695 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: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -453.073968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.073968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.165040 (E_RNA) where: Base-Base interactions energy: -324.148 where: short stacking energy: -124.062 Base-Backbone interact. energy: 0.078 local terms energy: -129.094778 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -25.465 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: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -544.472700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.472700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.560606 (E_RNA) where: Base-Base interactions energy: -381.734 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.876 local terms energy: -161.950407 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -44.602 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: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -530.858601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.858601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.074450 (E_RNA) where: Base-Base interactions energy: -375.404 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.162 local terms energy: -155.507724 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -44.599 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: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -532.537420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.537420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.751860 (E_RNA) where: Base-Base interactions energy: -370.922 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.940 local terms energy: -160.890733 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -46.231 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: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -519.297474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.297474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.607316 (E_RNA) where: Base-Base interactions energy: -367.913 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.074 local terms energy: -151.621011 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -41.864 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: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -502.717621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.717621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.877512 (E_RNA) where: Base-Base interactions energy: -353.260 where: short stacking energy: -145.159 Base-Backbone interact. energy: -0.173 local terms energy: -149.444822 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -39.804 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: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -489.241873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.241873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.618973 (E_RNA) where: Base-Base interactions energy: -349.914 where: short stacking energy: -140.547 Base-Backbone interact. energy: -0.238 local terms energy: -139.466975 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -39.665 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: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -474.087894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.087894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.426254 (E_RNA) where: Base-Base interactions energy: -336.414 where: short stacking energy: -136.002 Base-Backbone interact. energy: -1.148 local terms energy: -136.863928 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -32.803 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: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -446.310842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.310842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.690668 (E_RNA) where: Base-Base interactions energy: -319.956 where: short stacking energy: -129.285 Base-Backbone interact. energy: -0.263 local terms energy: -126.470833 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -34.851 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: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -463.350130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.350130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.396815 (E_RNA) where: Base-Base interactions energy: -333.420 where: short stacking energy: -133.070 Base-Backbone interact. energy: -1.215 local terms energy: -128.761719 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -39.152 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: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -478.597945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.597945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.204579 (E_RNA) where: Base-Base interactions energy: -344.376 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.014 local terms energy: -134.814471 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -37.838 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: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -540.197179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.197179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.453631 (E_RNA) where: Base-Base interactions energy: -381.231 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.103 local terms energy: -159.119533 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -45.535 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: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -537.660941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.660941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.885451 (E_RNA) where: Base-Base interactions energy: -382.134 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.621 local terms energy: -155.130612 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -42.025 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: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -524.297890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.297890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.609359 (E_RNA) where: Base-Base interactions energy: -365.911 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.262 local terms energy: -158.436745 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -43.515 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: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -532.765363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.765363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.121456 (E_RNA) where: Base-Base interactions energy: -370.151 where: short stacking energy: -154.689 Base-Backbone interact. energy: 0.536 local terms energy: -163.507272 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -44.422 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: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -519.425206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.425206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.667801 (E_RNA) where: Base-Base interactions energy: -359.860 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.624 local terms energy: -159.183409 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -46.313 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: 284 Temperature: 1.150000 Total energy: -481.593633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.593633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.752649 (E_RNA) where: Base-Base interactions energy: -344.139 where: short stacking energy: -140.116 Base-Backbone interact. energy: -0.079 local terms energy: -137.534533 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -34.555 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -480.150126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.150126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.457989 (E_RNA) where: Base-Base interactions energy: -337.066 where: short stacking energy: -134.598 Base-Backbone interact. energy: 0.207 local terms energy: -143.599444 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -34.433 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: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -466.840227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.840227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.397472 (E_RNA) where: Base-Base interactions energy: -342.292 where: short stacking energy: -139.493 Base-Backbone interact. energy: 2.467 local terms energy: -127.571480 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -444.926906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.926906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.493934 (E_RNA) where: Base-Base interactions energy: -318.773 where: short stacking energy: -125.205 Base-Backbone interact. energy: -0.072 local terms energy: -126.649424 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -32.619 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -448.277615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.277615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.160073 (E_RNA) where: Base-Base interactions energy: -323.814 where: short stacking energy: -128.462 Base-Backbone interact. energy: -0.593 local terms energy: -124.752642 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -35.934 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: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -550.444716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.444716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.506357 (E_RNA) where: Base-Base interactions energy: -386.580 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.019 local terms energy: -163.907802 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -538.609334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.609334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.162456 (E_RNA) where: Base-Base interactions energy: -370.233 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.581 local terms energy: -168.349010 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -522.179092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.179092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.496217 (E_RNA) where: Base-Base interactions energy: -370.488 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.354 local terms energy: -151.654601 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -49.127 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: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -524.035624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.035624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.105403 (E_RNA) where: Base-Base interactions energy: -370.706 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.362 local terms energy: -153.036810 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -47.609 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: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -514.941045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.941045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.238049 (E_RNA) where: Base-Base interactions energy: -360.640 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.464 local terms energy: -154.133649 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -43.798 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: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -480.884405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.884405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.121404 (E_RNA) where: Base-Base interactions energy: -342.434 where: short stacking energy: -134.908 Base-Backbone interact. energy: -0.351 local terms energy: -138.336474 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -31.560 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: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -480.212787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.212787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.362621 (E_RNA) where: Base-Base interactions energy: -348.520 where: short stacking energy: -134.206 Base-Backbone interact. energy: 1.572 local terms energy: -133.415302 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -470.443944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.443944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.043197 (E_RNA) where: Base-Base interactions energy: -324.672 where: short stacking energy: -125.115 Base-Backbone interact. energy: -0.691 local terms energy: -145.680021 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -38.777 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: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -459.656115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.656115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.490860 (E_RNA) where: Base-Base interactions energy: -320.046 where: short stacking energy: -128.831 Base-Backbone interact. energy: -0.852 local terms energy: -139.593046 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -446.364596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.364596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.963390 (E_RNA) where: Base-Base interactions energy: -307.527 where: short stacking energy: -125.389 Base-Backbone interact. energy: 0.035 local terms energy: -139.470884 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -550.651122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.651122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.706294 (E_RNA) where: Base-Base interactions energy: -376.630 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.028 local terms energy: -174.047809 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -549.479255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.479255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.623381 (E_RNA) where: Base-Base interactions energy: -388.093 where: short stacking energy: -172.025 Base-Backbone interact. energy: -1.287 local terms energy: -160.243689 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -46.243 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: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -537.271856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.271856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.886526 (E_RNA) where: Base-Base interactions energy: -377.165 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.303 local terms energy: -160.418737 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -521.316246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.316246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.512434 (E_RNA) where: Base-Base interactions energy: -370.382 where: short stacking energy: -162.764 Base-Backbone interact. energy: 0.481 local terms energy: -151.612243 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -491.637870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.637870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.972720 (E_RNA) where: Base-Base interactions energy: -344.435 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.928 local terms energy: -146.609610 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -488.081401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.081401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.113534 (E_RNA) where: Base-Base interactions energy: -359.626 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.115 local terms energy: -128.372455 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -477.851451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.851451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.210346 (E_RNA) where: Base-Base interactions energy: -338.051 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.845 local terms energy: -139.314099 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -35.737 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -479.358730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.358730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.729055 (E_RNA) where: Base-Base interactions energy: -333.905 where: short stacking energy: -129.842 Base-Backbone interact. energy: -0.333 local terms energy: -145.491502 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -38.095 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: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -463.952131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.952131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.425433 (E_RNA) where: Base-Base interactions energy: -341.279 where: short stacking energy: -146.580 Base-Backbone interact. energy: -0.587 local terms energy: -122.559127 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -31.084 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: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -451.068363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.068363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.186306 (E_RNA) where: Base-Base interactions energy: -318.536 where: short stacking energy: -125.217 Base-Backbone interact. energy: -0.678 local terms energy: -131.972706 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -31.640 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -551.540050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.540050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558824 (E_RNA) where: Base-Base interactions energy: -389.522 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.207 local terms energy: -161.830160 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -537.268310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.268310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.424367 (E_RNA) where: Base-Base interactions energy: -380.036 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.243 local terms energy: -157.145122 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -42.381 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: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -537.190244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.190244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.406118 (E_RNA) where: Base-Base interactions energy: -373.518 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.178 local terms energy: -163.709200 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -521.856796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.856796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.035790 (E_RNA) where: Base-Base interactions energy: -372.749 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.106 local terms energy: -149.180795 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -46.681 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: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -499.426726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.426726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.214758 (E_RNA) where: Base-Base interactions energy: -344.073 where: short stacking energy: -148.766 Base-Backbone interact. energy: -0.004 local terms energy: -156.138622 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -44.182 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: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -487.914451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.914451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.029632 (E_RNA) where: Base-Base interactions energy: -348.683 where: short stacking energy: -142.819 Base-Backbone interact. energy: -1.140 local terms energy: -138.206850 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -37.677 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: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -490.062720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.062720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.311988 (E_RNA) where: Base-Base interactions energy: -340.875 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.114 local terms energy: -149.322952 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -43.593 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: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -484.836699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.836699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.501314 (E_RNA) where: Base-Base interactions energy: -343.455 where: short stacking energy: -144.891 Base-Backbone interact. energy: -0.083 local terms energy: -141.962900 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -43.018 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: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -475.426350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.426350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.620329 (E_RNA) where: Base-Base interactions energy: -336.755 where: short stacking energy: -129.918 Base-Backbone interact. energy: -1.243 local terms energy: -137.621830 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -33.345 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: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -464.103656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.103656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.171237 (E_RNA) where: Base-Base interactions energy: -330.491 where: short stacking energy: -132.302 Base-Backbone interact. energy: 0.353 local terms energy: -134.033381 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -35.334 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: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -545.544833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.544833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.805255 (E_RNA) where: Base-Base interactions energy: -375.654 where: short stacking energy: -163.113 Base-Backbone interact. energy: 0.046 local terms energy: -170.196640 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.833 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -545.907235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.907235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.087830 (E_RNA) where: Base-Base interactions energy: -382.900 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.619 local terms energy: -162.568419 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -44.859 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -541.446087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.446087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.494666 (E_RNA) where: Base-Base interactions energy: -380.540 where: short stacking energy: -167.501 Base-Backbone interact. energy: 0.122 local terms energy: -161.076563 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -41.758 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: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -508.256607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.256607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.316585 (E_RNA) where: Base-Base interactions energy: -353.006 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.507 local terms energy: -154.803528 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -498.663636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.663636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.779666 (E_RNA) where: Base-Base interactions energy: -352.378 where: short stacking energy: -145.020 Base-Backbone interact. energy: 0.282 local terms energy: -146.683889 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -44.436 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: 288 Temperature: 1.150000 Total energy: -501.256475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.256475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.829980 (E_RNA) where: Base-Base interactions energy: -345.062 where: short stacking energy: -143.822 Base-Backbone interact. energy: 0.818 local terms energy: -157.585881 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -39.297 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -488.281686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.281686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.357928 (E_RNA) where: Base-Base interactions energy: -336.830 where: short stacking energy: -142.196 Base-Backbone interact. energy: 0.534 local terms energy: -152.061830 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -37.388 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: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -475.416626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.416626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.621917 (E_RNA) where: Base-Base interactions energy: -338.874 where: short stacking energy: -129.159 Base-Backbone interact. energy: -0.707 local terms energy: -136.040828 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -36.528 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: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -459.481465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.481465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.834019 (E_RNA) where: Base-Base interactions energy: -324.943 where: short stacking energy: -125.541 Base-Backbone interact. energy: -0.754 local terms energy: -134.136223 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -34.927 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: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -449.204710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.204710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.336692 (E_RNA) where: Base-Base interactions energy: -321.837 where: short stacking energy: -130.089 Base-Backbone interact. energy: -0.377 local terms energy: -127.122505 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.132 (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: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -552.522806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.522806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.791127 (E_RNA) where: Base-Base interactions energy: -386.653 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.010 local terms energy: -166.128171 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -50.025 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: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -523.333894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.333894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.487929 (E_RNA) where: Base-Base interactions energy: -377.211 where: short stacking energy: -150.217 Base-Backbone interact. energy: 0.056 local terms energy: -146.332743 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -41.283 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: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -532.570492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.570492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.675645 (E_RNA) where: Base-Base interactions energy: -364.278 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.054 local terms energy: -168.343631 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -519.239540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.239540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.622276 (E_RNA) where: Base-Base interactions energy: -359.009 where: short stacking energy: -150.808 Base-Backbone interact. energy: 0.887 local terms energy: -161.499957 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -39.229 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: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -496.893942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.893942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.938772 (E_RNA) where: Base-Base interactions energy: -356.223 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.156 local terms energy: -140.559323 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -496.514637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.514637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.613342 (E_RNA) where: Base-Base interactions energy: -339.304 where: short stacking energy: -140.102 Base-Backbone interact. energy: -1.011 local terms energy: -156.298295 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -43.152 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: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -469.400303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.400303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.672085 (E_RNA) where: Base-Base interactions energy: -326.234 where: short stacking energy: -123.826 Base-Backbone interact. energy: -1.321 local terms energy: -142.116825 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -37.827 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: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -473.382083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.382083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.645748 (E_RNA) where: Base-Base interactions energy: -339.334 where: short stacking energy: -141.249 Base-Backbone interact. energy: -0.163 local terms energy: -134.148073 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -37.380 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: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -474.011097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.011097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.217347 (E_RNA) where: Base-Base interactions energy: -332.509 where: short stacking energy: -124.923 Base-Backbone interact. energy: -0.432 local terms energy: -141.276593 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -34.153 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: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -453.068951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.068951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.350251 (E_RNA) where: Base-Base interactions energy: -321.999 where: short stacking energy: -128.275 Base-Backbone interact. energy: -0.365 local terms energy: -130.986076 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -31.213 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: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -558.046206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.046206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.100057 (E_RNA) where: Base-Base interactions energy: -386.884 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.652 local terms energy: -170.563749 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -532.612664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.612664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.168433 (E_RNA) where: Base-Base interactions energy: -376.265 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.618 local terms energy: -156.285964 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -522.250547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.250547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.641356 (E_RNA) where: Base-Base interactions energy: -352.221 where: short stacking energy: -151.358 Base-Backbone interact. energy: -0.271 local terms energy: -170.149918 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -44.787 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -520.715340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.715340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.843632 (E_RNA) where: Base-Base interactions energy: -360.701 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.674 local terms energy: -159.468637 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -45.109 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: 290 Temperature: 1.100000 Total energy: -501.035557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.035557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.121323 (E_RNA) where: Base-Base interactions energy: -359.374 where: short stacking energy: -142.312 Base-Backbone interact. energy: -0.801 local terms energy: -140.946238 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -36.652 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: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -501.722311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.722311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.078850 (E_RNA) where: Base-Base interactions energy: -353.430 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.101 local terms energy: -148.548111 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -45.095 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: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -486.821244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.821244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.918474 (E_RNA) where: Base-Base interactions energy: -355.606 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.025 local terms energy: -131.287450 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -45.236 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: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -468.185181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.185181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.382448 (E_RNA) where: Base-Base interactions energy: -330.985 where: short stacking energy: -128.885 Base-Backbone interact. energy: -0.991 local terms energy: -136.406599 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -36.333 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: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -467.431559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.431559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.599512 (E_RNA) where: Base-Base interactions energy: -323.853 where: short stacking energy: -124.801 Base-Backbone interact. energy: -0.592 local terms energy: -143.154108 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -39.318 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: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -457.429869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.429869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.662682 (E_RNA) where: Base-Base interactions energy: -319.882 where: short stacking energy: -132.448 Base-Backbone interact. energy: -0.237 local terms energy: -138.544367 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -546.969892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.969892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.168905 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -171.615 Base-Backbone interact. energy: -0.086 local terms energy: -158.255952 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -539.553039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.553039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.715867 (E_RNA) where: Base-Base interactions energy: -373.888 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.003 local terms energy: -165.824869 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -45.263 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: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -530.228663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.228663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.343662 (E_RNA) where: Base-Base interactions energy: -370.439 where: short stacking energy: -152.643 Base-Backbone interact. energy: 0.373 local terms energy: -160.278150 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -41.611 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: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -510.748809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.748809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.831068 (E_RNA) where: Base-Base interactions energy: -360.527 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.108 local terms energy: -150.196535 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -48.226 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: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -515.688865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.688865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.901722 (E_RNA) where: Base-Base interactions energy: -367.479 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.752 local terms energy: -147.670367 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -45.718 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: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -504.496619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.496619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.752038 (E_RNA) where: Base-Base interactions energy: -353.091 where: short stacking energy: -148.854 Base-Backbone interact. energy: 0.163 local terms energy: -151.824005 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -42.343 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: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -469.509516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.509516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.803237 (E_RNA) where: Base-Base interactions energy: -330.209 where: short stacking energy: -125.398 Base-Backbone interact. energy: -0.549 local terms energy: -139.045172 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -485.366836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.366836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.460513 (E_RNA) where: Base-Base interactions energy: -344.432 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.192 local terms energy: -140.836312 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -40.993 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -449.253592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.253592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.845281 (E_RNA) where: Base-Base interactions energy: -316.220 where: short stacking energy: -128.674 Base-Backbone interact. energy: -0.353 local terms energy: -133.272510 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -28.652 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: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -420.517316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.517316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.502713 (E_RNA) where: Base-Base interactions energy: -311.287 where: short stacking energy: -127.380 Base-Backbone interact. energy: -0.745 local terms energy: -109.470123 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -544.418719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.418719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.494130 (E_RNA) where: Base-Base interactions energy: -383.685 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.049 local terms energy: -160.759343 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -45.735 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: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -534.346820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.346820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.369570 (E_RNA) where: Base-Base interactions energy: -370.727 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.017 local terms energy: -163.625301 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -504.605996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.605996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.881678 (E_RNA) where: Base-Base interactions energy: -363.044 where: short stacking energy: -154.159 Base-Backbone interact. energy: 1.091 local terms energy: -142.929383 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -37.462 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: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -505.648391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.648391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.698145 (E_RNA) where: Base-Base interactions energy: -358.298 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.257 local terms energy: -147.142723 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -38.166 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: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -507.442704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.442704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.993469 (E_RNA) where: Base-Base interactions energy: -363.850 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.062 local terms energy: -144.081312 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -498.251093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.251093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.526668 (E_RNA) where: Base-Base interactions energy: -358.788 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.067 local terms energy: -139.671660 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -41.403 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: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -495.593077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.593077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.747384 (E_RNA) where: Base-Base interactions energy: -346.271 where: short stacking energy: -153.406 Base-Backbone interact. energy: 0.747 local terms energy: -150.223315 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -43.707 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: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -466.608064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.608064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.748202 (E_RNA) where: Base-Base interactions energy: -335.467 where: short stacking energy: -135.696 Base-Backbone interact. energy: -0.520 local terms energy: -130.761342 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -38.949 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: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -451.255747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.255747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.570228 (E_RNA) where: Base-Base interactions energy: -319.397 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.607 local terms energy: -131.566235 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -32.836 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: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -454.265116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.265116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.684540 (E_RNA) where: Base-Base interactions energy: -323.549 where: short stacking energy: -132.287 Base-Backbone interact. energy: -0.964 local terms energy: -130.171550 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -37.428 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: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -545.611722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.611722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.730275 (E_RNA) where: Base-Base interactions energy: -385.649 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.013 local terms energy: -160.068418 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -540.253968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.253968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.522694 (E_RNA) where: Base-Base interactions energy: -382.501 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.014 local terms energy: -158.007312 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -43.848 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: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -536.773850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.773850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.862304 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -162.184 Base-Backbone interact. energy: 0.209 local terms energy: -155.092196 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -41.620 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: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -525.600423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.600423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.742790 (E_RNA) where: Base-Base interactions energy: -365.513 where: short stacking energy: -152.022 Base-Backbone interact. energy: -1.114 local terms energy: -159.115648 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -43.074 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: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -503.372229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.372229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.931179 (E_RNA) where: Base-Base interactions energy: -354.712 where: short stacking energy: -153.211 Base-Backbone interact. energy: 0.083 local terms energy: -149.302372 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -43.484 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: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -514.281080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.281080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.437273 (E_RNA) where: Base-Base interactions energy: -360.824 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.271 local terms energy: -153.342071 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -47.030 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: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -492.508867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.508867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.582525 (E_RNA) where: Base-Base interactions energy: -352.745 where: short stacking energy: -146.800 Base-Backbone interact. energy: -0.454 local terms energy: -139.383624 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -35.108 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: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -490.019930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.019930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.252945 (E_RNA) where: Base-Base interactions energy: -337.271 where: short stacking energy: -140.561 Base-Backbone interact. energy: -0.397 local terms energy: -152.584504 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -36.463 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: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -451.650615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.650615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.413309 (E_RNA) where: Base-Base interactions energy: -320.390 where: short stacking energy: -131.649 Base-Backbone interact. energy: -0.239 local terms energy: -131.784001 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -34.272 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: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -453.283978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.283978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.766347 (E_RNA) where: Base-Base interactions energy: -318.590 where: short stacking energy: -128.094 Base-Backbone interact. energy: -0.997 local terms energy: -134.179470 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -535.311012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.311012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.741569 (E_RNA) where: Base-Base interactions energy: -376.933 where: short stacking energy: -163.994 Base-Backbone interact. energy: 0.317 local terms energy: -159.125462 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -43.762 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: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -539.264251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.264251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.541296 (E_RNA) where: Base-Base interactions energy: -383.876 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.005 local terms energy: -155.659486 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -45.262 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: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -540.679196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.679196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.754792 (E_RNA) where: Base-Base interactions energy: -385.997 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.568 local terms energy: -154.189769 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -41.121 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: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -515.073573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.073573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.389177 (E_RNA) where: Base-Base interactions energy: -351.135 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.590 local terms energy: -163.664334 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -41.840 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: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -515.675446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.675446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.843031 (E_RNA) where: Base-Base interactions energy: -366.970 where: short stacking energy: -154.905 Base-Backbone interact. energy: -1.098 local terms energy: -147.774958 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -44.708 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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -494.903334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.903334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.393004 (E_RNA) where: Base-Base interactions energy: -347.725 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.052 local terms energy: -147.616357 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -40.103 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: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -485.993777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.993777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.552694 (E_RNA) where: Base-Base interactions energy: -353.224 where: short stacking energy: -151.799 Base-Backbone interact. energy: -0.573 local terms energy: -132.755887 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -43.889 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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -467.700315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.700315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.095077 (E_RNA) where: Base-Base interactions energy: -334.629 where: short stacking energy: -134.046 Base-Backbone interact. energy: -0.645 local terms energy: -132.821252 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -38.075 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: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -451.767744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.767744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.106335 (E_RNA) where: Base-Base interactions energy: -325.634 where: short stacking energy: -124.614 Base-Backbone interact. energy: -0.345 local terms energy: -126.127724 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -31.506 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: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -445.364958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.364958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.492626 (E_RNA) where: Base-Base interactions energy: -318.813 where: short stacking energy: -123.201 Base-Backbone interact. energy: -0.189 local terms energy: -126.490599 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -36.308 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: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -551.273220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.273220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.543246 (E_RNA) where: Base-Base interactions energy: -389.694 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.005 local terms energy: -161.844380 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -46.275 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: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -537.260769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.260769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.579989 (E_RNA) where: Base-Base interactions energy: -368.894 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.177 local terms energy: -168.508489 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -46.209 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: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -529.562948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.562948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.906314 (E_RNA) where: Base-Base interactions energy: -369.840 where: short stacking energy: -161.488 Base-Backbone interact. energy: 2.184 local terms energy: -162.249681 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -41.741 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: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -512.508061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.508061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.672047 (E_RNA) where: Base-Base interactions energy: -359.155 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.881 local terms energy: -152.636485 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -40.783 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: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -512.382876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.382876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.702612 (E_RNA) where: Base-Base interactions energy: -368.045 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.002 local terms energy: -144.655506 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -513.257328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.257328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.350080 (E_RNA) where: Base-Base interactions energy: -359.776 where: short stacking energy: -155.538 Base-Backbone interact. energy: 2.117 local terms energy: -155.690265 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -45.735 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: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -495.290691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.290691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.454159 (E_RNA) where: Base-Base interactions energy: -349.760 where: short stacking energy: -146.094 Base-Backbone interact. energy: -0.435 local terms energy: -145.259636 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -39.132 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: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -467.036290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.036290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.131212 (E_RNA) where: Base-Base interactions energy: -335.681 where: short stacking energy: -143.294 Base-Backbone interact. energy: -0.064 local terms energy: -131.386471 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -42.624 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: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -454.028567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.028567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.238063 (E_RNA) where: Base-Base interactions energy: -332.115 where: short stacking energy: -134.138 Base-Backbone interact. energy: 3.115 local terms energy: -125.238355 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -35.682 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: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -443.773877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.773877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.497886 (E_RNA) where: Base-Base interactions energy: -327.964 where: short stacking energy: -131.777 Base-Backbone interact. energy: -0.077 local terms energy: -116.456645 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -537.078159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.078159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.216511 (E_RNA) where: Base-Base interactions energy: -372.951 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.633 local terms energy: -163.632655 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -40.267 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: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -533.331946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.331946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.502234 (E_RNA) where: Base-Base interactions energy: -375.386 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.006 local terms energy: -158.109831 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -524.261405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.261405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.386436 (E_RNA) where: Base-Base interactions energy: -366.490 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.110 local terms energy: -157.786195 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -40.054 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: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -505.273097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.273097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.654602 (E_RNA) where: Base-Base interactions energy: -351.988 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.141 local terms energy: -153.526155 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -36.579 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -502.125565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.125565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.377028 (E_RNA) where: Base-Base interactions energy: -356.110 where: short stacking energy: -151.994 Base-Backbone interact. energy: 0.722 local terms energy: -146.989614 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -518.241858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.241858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.582368 (E_RNA) where: Base-Base interactions energy: -364.321 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.301 local terms energy: -153.959824 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -492.314544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.314544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.462902 (E_RNA) where: Base-Base interactions energy: -353.652 where: short stacking energy: -145.483 Base-Backbone interact. energy: -0.215 local terms energy: -138.596259 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -40.914 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: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -479.432151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.432151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.649800 (E_RNA) where: Base-Base interactions energy: -345.926 where: short stacking energy: -144.622 Base-Backbone interact. energy: -0.101 local terms energy: -133.622958 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -40.570 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: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -452.500931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.500931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.137473 (E_RNA) where: Base-Base interactions energy: -315.795 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.249 local terms energy: -137.093436 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -34.620 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: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -449.702131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.702131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.162045 (E_RNA) where: Base-Base interactions energy: -316.932 where: short stacking energy: -117.800 Base-Backbone interact. energy: -0.807 local terms energy: -132.423485 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -530.502739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.502739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.587644 (E_RNA) where: Base-Base interactions energy: -370.750 where: short stacking energy: -150.171 Base-Backbone interact. energy: 1.588 local terms energy: -161.426019 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -37.115 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -531.262418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.262418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.296527 (E_RNA) where: Base-Base interactions energy: -378.217 where: short stacking energy: -152.368 Base-Backbone interact. energy: -0.097 local terms energy: -152.981950 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -526.979672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.979672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.319792 (E_RNA) where: Base-Base interactions energy: -360.406 where: short stacking energy: -147.393 Base-Backbone interact. energy: -0.130 local terms energy: -166.784476 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -43.260 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: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -523.767092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.767092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.275090 (E_RNA) where: Base-Base interactions energy: -372.509 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.652 local terms energy: -151.113814 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -47.652 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: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -527.400777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.400777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.500230 (E_RNA) where: Base-Base interactions energy: -370.781 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.531 local terms energy: -156.188526 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.205 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: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -498.034896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.034896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.384425 (E_RNA) where: Base-Base interactions energy: -343.089 where: short stacking energy: -144.819 Base-Backbone interact. energy: -0.077 local terms energy: -155.218996 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -40.787 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: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -471.489407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.489407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.020072 (E_RNA) where: Base-Base interactions energy: -340.193 where: short stacking energy: -145.515 Base-Backbone interact. energy: -1.248 local terms energy: -130.579189 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -473.130709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.130709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.403201 (E_RNA) where: Base-Base interactions energy: -338.286 where: short stacking energy: -133.688 Base-Backbone interact. energy: -0.083 local terms energy: -135.034094 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -466.206675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.206675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.527757 (E_RNA) where: Base-Base interactions energy: -339.186 where: short stacking energy: -133.847 Base-Backbone interact. energy: -0.012 local terms energy: -127.330283 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -41.685 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: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -462.964598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.964598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.161858 (E_RNA) where: Base-Base interactions energy: -342.132 where: short stacking energy: -140.132 Base-Backbone interact. energy: -0.006 local terms energy: -121.024100 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -41.010 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: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -550.419145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.419145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.478570 (E_RNA) where: Base-Base interactions energy: -390.434 where: short stacking energy: -167.870 Base-Backbone interact. energy: 0.319 local terms energy: -160.363562 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -48.701 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -528.057491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.057491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.098976 (E_RNA) where: Base-Base interactions energy: -374.447 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.203 local terms energy: -153.448902 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -533.557066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.557066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.689377 (E_RNA) where: Base-Base interactions energy: -376.354 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.411 local terms energy: -156.925292 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -524.021235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.021235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.141885 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.798 local terms energy: -147.271994 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -45.993 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: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -506.878483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.878483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.013446 (E_RNA) where: Base-Base interactions energy: -353.198 where: short stacking energy: -144.735 Base-Backbone interact. energy: -0.175 local terms energy: -153.639770 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -39.887 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: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -502.027747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.027747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.190464 (E_RNA) where: Base-Base interactions energy: -358.879 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.068 local terms energy: -143.243489 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -40.840 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -471.561777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.561777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.788917 (E_RNA) where: Base-Base interactions energy: -335.236 where: short stacking energy: -139.196 Base-Backbone interact. energy: -0.082 local terms energy: -136.470890 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -478.287107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.287107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.848930 (E_RNA) where: Base-Base interactions energy: -341.060 where: short stacking energy: -144.175 Base-Backbone interact. energy: -0.155 local terms energy: -137.634380 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -476.622618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.622618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.836674 (E_RNA) where: Base-Base interactions energy: -341.617 where: short stacking energy: -135.398 Base-Backbone interact. energy: 0.047 local terms energy: -135.266107 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -39.518 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: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -461.783741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.783741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.542127 (E_RNA) where: Base-Base interactions energy: -330.464 where: short stacking energy: -132.129 Base-Backbone interact. energy: 0.182 local terms energy: -132.260844 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -545.611437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.611437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.735895 (E_RNA) where: Base-Base interactions energy: -378.757 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.746 local terms energy: -166.232353 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -50.088 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: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -552.406203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.406203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.669633 (E_RNA) where: Base-Base interactions energy: -382.748 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.289 local terms energy: -169.632727 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -46.441 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: 299 Temperature: 1.000000 Total energy: -532.453039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.453039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.503665 (E_RNA) where: Base-Base interactions energy: -368.747 where: short stacking energy: -159.154 Base-Backbone interact. energy: 1.433 local terms energy: -165.189175 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -514.022358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.022358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.243563 (E_RNA) where: Base-Base interactions energy: -359.830 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.315 local terms energy: -154.098445 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -44.765 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: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -507.728148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.728148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.034184 (E_RNA) where: Base-Base interactions energy: -349.775 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.362 local terms energy: -157.896848 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -47.754 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: 299 Temperature: 1.150000 Total energy: -482.220867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.220867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.405443 (E_RNA) where: Base-Base interactions energy: -343.809 where: short stacking energy: -138.995 Base-Backbone interact. energy: -0.179 local terms energy: -138.417753 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -35.304 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: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -491.849442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.849442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.047580 (E_RNA) where: Base-Base interactions energy: -351.454 where: short stacking energy: -150.659 Base-Backbone interact. energy: -0.360 local terms energy: -140.233519 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -43.234 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: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -493.230418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.230418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.730209 (E_RNA) where: Base-Base interactions energy: -344.186 where: short stacking energy: -143.809 Base-Backbone interact. energy: -0.699 local terms energy: -148.844522 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -458.991766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.991766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.261358 (E_RNA) where: Base-Base interactions energy: -323.845 where: short stacking energy: -130.943 Base-Backbone interact. energy: -1.551 local terms energy: -133.865428 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -36.918 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: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -443.603933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.603933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.921823 (E_RNA) where: Base-Base interactions energy: -325.168 where: short stacking energy: -140.928 Base-Backbone interact. energy: -0.123 local terms energy: -118.631471 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -32.873 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: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -554.778348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.778348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.888532 (E_RNA) where: Base-Base interactions energy: -387.575 where: short stacking energy: -173.861 Base-Backbone interact. energy: -0.032 local terms energy: -167.281275 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.244 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: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -548.823264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.823264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.112629 (E_RNA) where: Base-Base interactions energy: -384.527 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.017 local terms energy: -164.568711 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -46.609 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: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -530.845389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.845389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.847311 (E_RNA) where: Base-Base interactions energy: -371.738 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.123 local terms energy: -158.986306 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.002 (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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -529.586772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.586772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.875190 (E_RNA) where: Base-Base interactions energy: -378.641 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.519 local terms energy: -150.715285 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -45.217 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: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -506.229812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.229812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.281841 (E_RNA) where: Base-Base interactions energy: -353.958 where: short stacking energy: -138.129 Base-Backbone interact. energy: -0.477 local terms energy: -151.846463 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -494.426098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.426098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.910961 (E_RNA) where: Base-Base interactions energy: -351.421 where: short stacking energy: -146.020 Base-Backbone interact. energy: 3.042 local terms energy: -146.532203 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -493.664519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.664519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.844310 (E_RNA) where: Base-Base interactions energy: -344.645 where: short stacking energy: -142.069 Base-Backbone interact. energy: -0.962 local terms energy: -148.236870 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -40.229 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: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -480.709633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.709633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.081610 (E_RNA) where: Base-Base interactions energy: -334.239 where: short stacking energy: -147.314 Base-Backbone interact. energy: 1.692 local terms energy: -148.534321 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -471.399102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.399102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.263981 (E_RNA) where: Base-Base interactions energy: -323.242 where: short stacking energy: -133.594 Base-Backbone interact. energy: 0.046 local terms energy: -149.067589 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -40.044 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: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -459.561573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.561573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.060838 (E_RNA) where: Base-Base interactions energy: -318.183 where: short stacking energy: -125.681 Base-Backbone interact. energy: -0.433 local terms energy: -141.444791 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -556.642653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.642653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.051943 (E_RNA) where: Base-Base interactions energy: -392.789 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.916 local terms energy: -163.346914 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -554.413013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.413013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.578839 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.017 local terms energy: -169.994653 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -49.538 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: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -528.522105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.522105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.750721 (E_RNA) where: Base-Base interactions energy: -365.739 where: short stacking energy: -153.423 Base-Backbone interact. energy: -0.494 local terms energy: -162.517499 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -44.756 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -516.484030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.484030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.710281 (E_RNA) where: Base-Base interactions energy: -364.699 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.248 local terms energy: -151.763459 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -46.030 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: 301 Temperature: 1.100000 Total energy: -517.012481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.012481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.373570 (E_RNA) where: Base-Base interactions energy: -361.214 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.003 local terms energy: -156.156050 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -514.078019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.078019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.210443 (E_RNA) where: Base-Base interactions energy: -364.728 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.328 local terms energy: -149.154833 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -469.647034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.647034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.726779 (E_RNA) where: Base-Base interactions energy: -337.993 where: short stacking energy: -134.104 Base-Backbone interact. energy: -0.399 local terms energy: -131.334315 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -34.373 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: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -476.019292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.019292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.347863 (E_RNA) where: Base-Base interactions energy: -336.766 where: short stacking energy: -133.755 Base-Backbone interact. energy: -0.353 local terms energy: -139.227983 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -42.057 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: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -465.849498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.849498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.315443 (E_RNA) where: Base-Base interactions energy: -327.685 where: short stacking energy: -132.212 Base-Backbone interact. energy: -0.048 local terms energy: -138.582159 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -440.773719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.773719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.140118 (E_RNA) where: Base-Base interactions energy: -304.811 where: short stacking energy: -117.699 Base-Backbone interact. energy: -0.197 local terms energy: -136.132291 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -556.010877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.010877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096819 (E_RNA) where: Base-Base interactions energy: -388.780 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.043 local terms energy: -167.273667 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -51.585 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: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -537.983451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.983451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.010615 (E_RNA) where: Base-Base interactions energy: -379.565 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.036 local terms energy: -158.409108 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -545.439933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.439933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.660081 (E_RNA) where: Base-Base interactions energy: -382.456 where: short stacking energy: -169.300 Base-Backbone interact. energy: 2.266 local terms energy: -165.469718 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -506.055181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.055181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.215998 (E_RNA) where: Base-Base interactions energy: -344.796 where: short stacking energy: -138.681 Base-Backbone interact. energy: -0.064 local terms energy: -161.356486 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -44.515 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: 302 Temperature: 1.100000 Total energy: -501.305540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.305540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.464857 (E_RNA) where: Base-Base interactions energy: -348.432 where: short stacking energy: -150.422 Base-Backbone interact. energy: 0.030 local terms energy: -153.063225 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -44.592 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: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -493.920196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.920196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.429097 (E_RNA) where: Base-Base interactions energy: -355.733 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.775 local terms energy: -137.921091 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -473.726362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.726362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.064270 (E_RNA) where: Base-Base interactions energy: -324.091 where: short stacking energy: -122.561 Base-Backbone interact. energy: -0.195 local terms energy: -149.778114 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -33.453 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -476.454210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.454210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.593735 (E_RNA) where: Base-Base interactions energy: -343.051 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.600 local terms energy: -132.943257 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -38.514 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: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -454.293135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.293135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.459532 (E_RNA) where: Base-Base interactions energy: -330.594 where: short stacking energy: -126.972 Base-Backbone interact. energy: -0.156 local terms energy: -123.709532 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -32.259 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -455.513690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.513690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.653908 (E_RNA) where: Base-Base interactions energy: -324.979 where: short stacking energy: -137.120 Base-Backbone interact. energy: -1.050 local terms energy: -129.624586 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -43.582 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -559.916853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.916853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.242386 (E_RNA) where: Base-Base interactions energy: -379.624 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.421 local terms energy: -180.196736 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -535.711798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.711798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.934148 (E_RNA) where: Base-Base interactions energy: -375.623 where: short stacking energy: -163.340 Base-Backbone interact. energy: 0.257 local terms energy: -160.567420 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -47.235 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: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -524.834006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.834006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.885675 (E_RNA) where: Base-Base interactions energy: -361.668 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.060 local terms energy: -163.158418 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -531.503946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.503946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.640971 (E_RNA) where: Base-Base interactions energy: -369.452 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.236 local terms energy: -161.952467 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -46.067 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: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -515.184208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.184208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.456246 (E_RNA) where: Base-Base interactions energy: -369.208 where: short stacking energy: -148.109 Base-Backbone interact. energy: -0.579 local terms energy: -145.669580 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -39.848 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: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -497.528554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.528554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.809122 (E_RNA) where: Base-Base interactions energy: -351.831 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.907 local terms energy: -145.070720 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -42.035 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: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -473.020664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.020664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.269722 (E_RNA) where: Base-Base interactions energy: -337.862 where: short stacking energy: -132.502 Base-Backbone interact. energy: -0.402 local terms energy: -135.005712 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -32.331 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: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -486.698871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.698871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.059521 (E_RNA) where: Base-Base interactions energy: -336.133 where: short stacking energy: -138.010 Base-Backbone interact. energy: -0.108 local terms energy: -150.817917 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -43.624 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -468.877528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.877528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.705463 (E_RNA) where: Base-Base interactions energy: -325.563 where: short stacking energy: -131.565 Base-Backbone interact. energy: -0.102 local terms energy: -144.039839 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -452.943894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.943894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.185069 (E_RNA) where: Base-Base interactions energy: -332.696 where: short stacking energy: -136.873 Base-Backbone interact. energy: -0.111 local terms energy: -120.378471 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -37.411 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: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -561.277458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.277458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.423296 (E_RNA) where: Base-Base interactions energy: -393.980 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.172 local terms energy: -167.270922 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -48.556 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: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -537.440562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.440562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.602112 (E_RNA) where: Base-Base interactions energy: -373.572 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.172 local terms energy: -163.857778 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -44.312 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: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -527.071882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.071882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.169301 (E_RNA) where: Base-Base interactions energy: -371.669 where: short stacking energy: -141.453 Base-Backbone interact. energy: -0.375 local terms energy: -155.124971 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -40.845 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: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -529.138423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.138423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.492926 (E_RNA) where: Base-Base interactions energy: -368.595 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.195 local terms energy: -160.703262 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -41.846 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: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -512.031034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.031034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.140314 (E_RNA) where: Base-Base interactions energy: -360.599 where: short stacking energy: -153.569 Base-Backbone interact. energy: -1.557 local terms energy: -149.983740 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -42.749 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: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -513.555844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.555844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.881174 (E_RNA) where: Base-Base interactions energy: -366.168 where: short stacking energy: -152.261 Base-Backbone interact. energy: -0.046 local terms energy: -147.666547 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -45.333 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: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -499.405655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.405655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.919058 (E_RNA) where: Base-Base interactions energy: -348.116 where: short stacking energy: -146.502 Base-Backbone interact. energy: -0.162 local terms energy: -151.641255 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -45.554 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: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -475.007082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.007082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.454613 (E_RNA) where: Base-Base interactions energy: -333.151 where: short stacking energy: -138.856 Base-Backbone interact. energy: -0.433 local terms energy: -141.870273 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -474.502014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.502014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.218725 (E_RNA) where: Base-Base interactions energy: -330.720 where: short stacking energy: -137.962 Base-Backbone interact. energy: -0.089 local terms energy: -144.409616 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -39.539 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: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -463.959511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.959511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.191501 (E_RNA) where: Base-Base interactions energy: -333.025 where: short stacking energy: -125.896 Base-Backbone interact. energy: -0.256 local terms energy: -130.910443 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -556.694366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.694366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.860327 (E_RNA) where: Base-Base interactions energy: -390.643 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.049 local terms energy: -166.168323 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -49.450 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -538.935090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.935090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.089473 (E_RNA) where: Base-Base interactions energy: -371.702 where: short stacking energy: -156.866 Base-Backbone interact. energy: 0.215 local terms energy: -167.602425 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -47.375 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: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -529.595359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.595359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.701863 (E_RNA) where: Base-Base interactions energy: -380.603 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.561 local terms energy: -148.538081 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -45.359 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: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -522.714720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.714720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.780229 (E_RNA) where: Base-Base interactions energy: -373.234 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.259 local terms energy: -149.287510 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -42.807 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: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -514.485141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.485141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.649987 (E_RNA) where: Base-Base interactions energy: -359.470 where: short stacking energy: -151.884 Base-Backbone interact. energy: -0.084 local terms energy: -155.096503 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -509.230116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.230116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.685684 (E_RNA) where: Base-Base interactions energy: -349.660 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.002 local terms energy: -160.023921 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -501.689943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.689943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.908046 (E_RNA) where: Base-Base interactions energy: -357.289 where: short stacking energy: -150.226 Base-Backbone interact. energy: 0.959 local terms energy: -145.577822 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -43.710 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: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -476.692395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.692395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.857458 (E_RNA) where: Base-Base interactions energy: -333.778 where: short stacking energy: -134.774 Base-Backbone interact. energy: -0.670 local terms energy: -142.408656 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -34.804 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: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -459.467683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.467683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.649329 (E_RNA) where: Base-Base interactions energy: -330.469 where: short stacking energy: -141.869 Base-Backbone interact. energy: -0.321 local terms energy: -128.859747 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -35.288 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: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -457.300634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.300634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.934317 (E_RNA) where: Base-Base interactions energy: -324.349 where: short stacking energy: -132.268 Base-Backbone interact. energy: -0.022 local terms energy: -133.563333 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -38.743 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: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -560.327505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.327505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.407384 (E_RNA) where: Base-Base interactions energy: -387.399 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.002 local terms energy: -173.006634 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -47.865 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: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -542.305313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.305313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.332982 (E_RNA) where: Base-Base interactions energy: -375.416 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.319 local terms energy: -166.597630 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -515.258738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.258738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.500872 (E_RNA) where: Base-Base interactions energy: -364.589 where: short stacking energy: -150.069 Base-Backbone interact. energy: -0.728 local terms energy: -150.183698 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -44.441 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: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -511.009675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.009675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.170915 (E_RNA) where: Base-Base interactions energy: -357.546 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.215 local terms energy: -153.409671 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -45.102 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -529.101927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.101927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.286683 (E_RNA) where: Base-Base interactions energy: -370.931 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.139 local terms energy: -158.216125 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -46.919 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: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -501.929044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.929044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.250236 (E_RNA) where: Base-Base interactions energy: -350.259 where: short stacking energy: -149.996 Base-Backbone interact. energy: 1.235 local terms energy: -153.226632 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -41.597 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -487.851998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.851998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.057091 (E_RNA) where: Base-Base interactions energy: -334.415 where: short stacking energy: -134.880 Base-Backbone interact. energy: 2.427 local terms energy: -156.068868 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -38.437 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: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -472.124538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.124538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.548887 (E_RNA) where: Base-Base interactions energy: -335.483 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.198 local terms energy: -136.868234 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -38.733 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -453.652920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.652920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.168474 (E_RNA) where: Base-Base interactions energy: -321.856 where: short stacking energy: -132.739 Base-Backbone interact. energy: 3.179 local terms energy: -135.491559 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -40.479 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: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -451.433331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.433331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.585599 (E_RNA) where: Base-Base interactions energy: -315.258 where: short stacking energy: -122.422 Base-Backbone interact. energy: -0.446 local terms energy: -135.881807 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -34.915 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -560.026997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.087768 (E_RNA) where: Base-Base interactions energy: -394.170 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.165 local terms energy: -165.752949 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.144 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: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -548.506183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.506183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.715703 (E_RNA) where: Base-Base interactions energy: -384.977 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.036 local terms energy: -163.702292 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -47.044 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: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -528.095956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.095956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.373291 (E_RNA) where: Base-Base interactions energy: -366.174 where: short stacking energy: -149.691 Base-Backbone interact. energy: 0.616 local terms energy: -162.815663 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -513.515632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.515632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.562915 (E_RNA) where: Base-Base interactions energy: -360.412 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.043 local terms energy: -153.108033 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -40.963 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: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -519.010345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.010345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.233913 (E_RNA) where: Base-Base interactions energy: -355.530 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.141 local terms energy: -163.562755 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -45.283 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: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -496.287661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.287661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.790003 (E_RNA) where: Base-Base interactions energy: -350.480 where: short stacking energy: -143.300 Base-Backbone interact. energy: -0.383 local terms energy: -145.926844 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -42.050 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: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -491.184496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.184496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.451043 (E_RNA) where: Base-Base interactions energy: -344.560 where: short stacking energy: -139.620 Base-Backbone interact. energy: -0.722 local terms energy: -146.168478 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -38.209 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -465.750991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.750991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.961278 (E_RNA) where: Base-Base interactions energy: -336.215 where: short stacking energy: -138.562 Base-Backbone interact. energy: -0.084 local terms energy: -129.661584 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -31.137 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: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -485.332628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.332628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.578251 (E_RNA) where: Base-Base interactions energy: -342.242 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.213 local terms energy: -143.123232 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -38.112 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: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -456.804728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.804728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.233135 (E_RNA) where: Base-Base interactions energy: -330.879 where: short stacking energy: -132.022 Base-Backbone interact. energy: -0.208 local terms energy: -126.146385 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -34.615 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: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -550.601534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.601534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.756877 (E_RNA) where: Base-Base interactions energy: -383.081 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.030 local terms energy: -167.645682 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -46.510 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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -541.158761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.158761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.237881 (E_RNA) where: Base-Base interactions energy: -373.569 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.361 local terms energy: -167.307383 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -515.339033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.339033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.630269 (E_RNA) where: Base-Base interactions energy: -359.803 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.486 local terms energy: -155.341346 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -41.817 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: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -522.652566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.652566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.800774 (E_RNA) where: Base-Base interactions energy: -365.757 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.124 local terms energy: -156.920107 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -38.893 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: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -508.325641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.325641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.712689 (E_RNA) where: Base-Base interactions energy: -360.679 where: short stacking energy: -147.754 Base-Backbone interact. energy: -0.372 local terms energy: -147.662306 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -528.296837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.296837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.493714 (E_RNA) where: Base-Base interactions energy: -378.361 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.112 local terms energy: -150.021436 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -44.356 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: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -484.305512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.305512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.533567 (E_RNA) where: Base-Base interactions energy: -341.764 where: short stacking energy: -140.272 Base-Backbone interact. energy: -0.605 local terms energy: -142.165014 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -482.599363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.599363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.739114 (E_RNA) where: Base-Base interactions energy: -346.580 where: short stacking energy: -145.746 Base-Backbone interact. energy: 1.601 local terms energy: -137.759468 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -40.394 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: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -474.205506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.205506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.422190 (E_RNA) where: Base-Base interactions energy: -342.451 where: short stacking energy: -135.943 Base-Backbone interact. energy: -0.453 local terms energy: -131.518242 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -31.391 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: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -452.947878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.947878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.265285 (E_RNA) where: Base-Base interactions energy: -320.643 where: short stacking energy: -128.200 Base-Backbone interact. energy: -0.067 local terms energy: -132.554680 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -39.150 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: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -555.033571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.033571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.132144 (E_RNA) where: Base-Base interactions energy: -380.965 where: short stacking energy: -164.716 Base-Backbone interact. energy: -1.557 local terms energy: -172.609716 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -48.567 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: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -540.746677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.746677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.818613 (E_RNA) where: Base-Base interactions energy: -380.836 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.734 local terms energy: -159.249000 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -44.841 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: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -510.672027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.672027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.279261 (E_RNA) where: Base-Base interactions energy: -356.658 where: short stacking energy: -153.356 Base-Backbone interact. energy: 0.177 local terms energy: -154.797777 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -43.652 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: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -522.527592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.527592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.118977 (E_RNA) where: Base-Base interactions energy: -370.315 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.545 local terms energy: -152.258221 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -46.205 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: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -506.882444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.882444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.130802 (E_RNA) where: Base-Base interactions energy: -362.883 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.288 local terms energy: -143.960123 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -37.155 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: 309 Temperature: 1.150000 Total energy: -488.305850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.305850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.600695 (E_RNA) where: Base-Base interactions energy: -355.257 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.193 local terms energy: -133.151473 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -34.872 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: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -489.497685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.497685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.734291 (E_RNA) where: Base-Base interactions energy: -346.409 where: short stacking energy: -144.645 Base-Backbone interact. energy: -0.017 local terms energy: -143.307888 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -38.206 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: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -467.733022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.733022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.963173 (E_RNA) where: Base-Base interactions energy: -330.968 where: short stacking energy: -130.493 Base-Backbone interact. energy: 0.859 local terms energy: -137.854431 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -36.893 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -471.881764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.881764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.284685 (E_RNA) where: Base-Base interactions energy: -334.636 where: short stacking energy: -138.594 Base-Backbone interact. energy: -0.117 local terms energy: -137.531459 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -450.542086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.542086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.042781 (E_RNA) where: Base-Base interactions energy: -318.984 where: short stacking energy: -130.495 Base-Backbone interact. energy: -0.244 local terms energy: -131.813839 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -34.448 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: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -532.968405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.968405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.484994 (E_RNA) where: Base-Base interactions energy: -367.311 where: short stacking energy: -152.874 Base-Backbone interact. energy: 0.148 local terms energy: -166.322411 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -530.092648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.092648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.267426 (E_RNA) where: Base-Base interactions energy: -373.849 where: short stacking energy: -158.972 Base-Backbone interact. energy: 0.164 local terms energy: -156.581767 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -534.598205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.598205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.852330 (E_RNA) where: Base-Base interactions energy: -378.643 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.157 local terms energy: -156.051949 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -508.911973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.911973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.956343 (E_RNA) where: Base-Base interactions energy: -357.858 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.518 local terms energy: -150.580203 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -40.075 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: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -493.649427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.649427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.687873 (E_RNA) where: Base-Base interactions energy: -354.078 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.343 local terms energy: -139.266380 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -479.905188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.905188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.003194 (E_RNA) where: Base-Base interactions energy: -340.766 where: short stacking energy: -142.640 Base-Backbone interact. energy: -0.296 local terms energy: -138.941010 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -480.480773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.480773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.609239 (E_RNA) where: Base-Base interactions energy: -337.838 where: short stacking energy: -128.462 Base-Backbone interact. energy: -0.917 local terms energy: -141.854795 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -36.818 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: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -466.720887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.720887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.164431 (E_RNA) where: Base-Base interactions energy: -330.228 where: short stacking energy: -130.641 Base-Backbone interact. energy: -0.175 local terms energy: -136.761093 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -39.219 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: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -454.464341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.464341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.624354 (E_RNA) where: Base-Base interactions energy: -322.836 where: short stacking energy: -128.205 Base-Backbone interact. energy: -0.387 local terms energy: -131.401739 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -33.608 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -455.195822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.195822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.560953 (E_RNA) where: Base-Base interactions energy: -326.046 where: short stacking energy: -124.320 Base-Backbone interact. energy: -0.339 local terms energy: -129.176674 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -34.517 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: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -545.606727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.606727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.754643 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.105 local terms energy: -158.398697 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -43.092 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: 311 Temperature: 0.950000 Total energy: -549.529976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.529976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.887899 (E_RNA) where: Base-Base interactions energy: -385.959 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.090 local terms energy: -163.838540 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -44.286 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: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -534.767446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.767446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.984279 (E_RNA) where: Base-Base interactions energy: -367.002 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.089 local terms energy: -167.892741 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -47.245 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: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -513.424799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.424799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.513886 (E_RNA) where: Base-Base interactions energy: -357.989 where: short stacking energy: -145.389 Base-Backbone interact. energy: -0.332 local terms energy: -155.192792 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -41.779 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -488.924461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.924461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.599264 (E_RNA) where: Base-Base interactions energy: -344.726 where: short stacking energy: -134.110 Base-Backbone interact. energy: -0.300 local terms energy: -144.573007 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -41.846 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: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -504.564792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.564792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.920764 (E_RNA) where: Base-Base interactions energy: -348.729 where: short stacking energy: -138.782 Base-Backbone interact. energy: -0.452 local terms energy: -155.739253 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -41.107 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: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -483.453827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.453827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.052100 (E_RNA) where: Base-Base interactions energy: -333.134 where: short stacking energy: -131.642 Base-Backbone interact. energy: -0.088 local terms energy: -150.829723 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -465.379215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.379215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.704054 (E_RNA) where: Base-Base interactions energy: -328.809 where: short stacking energy: -135.500 Base-Backbone interact. energy: -0.616 local terms energy: -136.279236 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -30.607 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: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -474.704686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.704686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.015710 (E_RNA) where: Base-Base interactions energy: -337.132 where: short stacking energy: -138.587 Base-Backbone interact. energy: -0.591 local terms energy: -137.292843 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -452.743689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.743689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.050050 (E_RNA) where: Base-Base interactions energy: -321.274 where: short stacking energy: -124.101 Base-Backbone interact. energy: -0.643 local terms energy: -131.132834 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -34.753 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: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -537.381027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.381027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.657743 (E_RNA) where: Base-Base interactions energy: -367.664 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.176 local terms energy: -169.817196 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -44.886 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: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -536.346627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.346627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.487761 (E_RNA) where: Base-Base interactions energy: -370.391 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.276 local terms energy: -165.821490 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -46.971 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: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -529.727817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.727817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.092554 (E_RNA) where: Base-Base interactions energy: -371.222 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.131 local terms energy: -158.739702 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -46.185 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: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -510.340087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.340087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.457552 (E_RNA) where: Base-Base interactions energy: -369.325 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.143 local terms energy: -140.990308 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -42.959 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: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -512.822506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.822506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.159317 (E_RNA) where: Base-Base interactions energy: -369.195 where: short stacking energy: -152.426 Base-Backbone interact. energy: -0.438 local terms energy: -143.526442 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -484.639210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.639210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.948969 (E_RNA) where: Base-Base interactions energy: -341.306 where: short stacking energy: -134.027 Base-Backbone interact. energy: 0.610 local terms energy: -144.252593 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -37.602 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: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -484.834086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.834086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.925925 (E_RNA) where: Base-Base interactions energy: -349.763 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.315 local terms energy: -134.847912 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -39.501 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: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -470.409119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.409119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.572135 (E_RNA) where: Base-Base interactions energy: -336.613 where: short stacking energy: -132.195 Base-Backbone interact. energy: 2.467 local terms energy: -136.425950 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -31.833 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: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -474.062000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.062000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.218358 (E_RNA) where: Base-Base interactions energy: -344.844 where: short stacking energy: -143.933 Base-Backbone interact. energy: 0.509 local terms energy: -129.882923 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -33.321 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: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -454.679488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.679488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.852172 (E_RNA) where: Base-Base interactions energy: -321.577 where: short stacking energy: -121.882 Base-Backbone interact. energy: -0.119 local terms energy: -133.156583 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -35.491 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: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -545.174157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.174157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.396621 (E_RNA) where: Base-Base interactions energy: -370.257 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.007 local terms energy: -175.133016 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -47.592 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: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -548.851914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.851914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.976057 (E_RNA) where: Base-Base interactions energy: -383.360 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.023 local terms energy: -165.593035 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -47.986 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: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -522.101598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.101598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.251433 (E_RNA) where: Base-Base interactions energy: -368.244 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.482 local terms energy: -153.525319 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -40.145 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: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -519.461393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.461393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.820492 (E_RNA) where: Base-Base interactions energy: -362.338 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.114 local terms energy: -157.368739 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -42.431 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: 313 Temperature: 1.100000 Total energy: -503.115107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.115107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.607748 (E_RNA) where: Base-Base interactions energy: -349.570 where: short stacking energy: -142.087 Base-Backbone interact. energy: -0.436 local terms energy: -153.602247 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -491.544411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.544411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.760980 (E_RNA) where: Base-Base interactions energy: -341.496 where: short stacking energy: -138.067 Base-Backbone interact. energy: 0.808 local terms energy: -151.073008 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -37.594 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: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -483.453343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.453343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.886163 (E_RNA) where: Base-Base interactions energy: -345.228 where: short stacking energy: -145.871 Base-Backbone interact. energy: -0.522 local terms energy: -138.136263 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -33.413 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: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -475.304263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.304263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.735432 (E_RNA) where: Base-Base interactions energy: -336.268 where: short stacking energy: -138.644 Base-Backbone interact. energy: 0.290 local terms energy: -139.757972 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -36.506 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: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -448.925940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.925940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.104188 (E_RNA) where: Base-Base interactions energy: -322.871 where: short stacking energy: -128.119 Base-Backbone interact. energy: -0.349 local terms energy: -125.884101 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -31.469 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: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -446.229739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.229739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.900668 (E_RNA) where: Base-Base interactions energy: -311.111 where: short stacking energy: -126.352 Base-Backbone interact. energy: 1.082 local terms energy: -136.872033 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -539.743117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.743117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.987122 (E_RNA) where: Base-Base interactions energy: -377.831 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.098 local terms energy: -162.058246 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.065 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: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -542.229660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.229660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.290244 (E_RNA) where: Base-Base interactions energy: -377.991 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.098 local terms energy: -164.201588 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -48.171 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: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -521.766453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.766453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.378181 (E_RNA) where: Base-Base interactions energy: -373.782 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.380 local terms energy: -148.216889 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -517.109679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.109679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.370590 (E_RNA) where: Base-Base interactions energy: -362.144 where: short stacking energy: -148.377 Base-Backbone interact. energy: -0.144 local terms energy: -155.081885 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -490.380479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.380479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.610507 (E_RNA) where: Base-Base interactions energy: -342.644 where: short stacking energy: -135.032 Base-Backbone interact. energy: 0.797 local terms energy: -148.763377 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -35.852 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: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -497.207887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.207887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.764979 (E_RNA) where: Base-Base interactions energy: -352.893 where: short stacking energy: -150.618 Base-Backbone interact. energy: 0.302 local terms energy: -145.174719 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -36.235 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: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -468.777283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.777283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.126344 (E_RNA) where: Base-Base interactions energy: -340.276 where: short stacking energy: -133.819 Base-Backbone interact. energy: -0.367 local terms energy: -128.483134 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -36.669 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: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -467.140126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.140126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.682892 (E_RNA) where: Base-Base interactions energy: -331.968 where: short stacking energy: -141.530 Base-Backbone interact. energy: 0.152 local terms energy: -135.867757 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -465.380174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.380174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.482581 (E_RNA) where: Base-Base interactions energy: -332.883 where: short stacking energy: -133.586 Base-Backbone interact. energy: -0.273 local terms energy: -132.327226 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -34.869 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: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -445.897450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.897450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.074616 (E_RNA) where: Base-Base interactions energy: -327.957 where: short stacking energy: -129.129 Base-Backbone interact. energy: -0.209 local terms energy: -117.909142 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -29.678 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: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -553.511954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.511954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.566894 (E_RNA) where: Base-Base interactions energy: -391.086 where: short stacking energy: -170.504 Base-Backbone interact. energy: -0.020 local terms energy: -162.461339 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -532.770541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.770541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.876672 (E_RNA) where: Base-Base interactions energy: -369.795 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.526 local terms energy: -162.555783 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -45.245 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: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -536.100967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.100967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.482952 (E_RNA) where: Base-Base interactions energy: -373.788 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.019 local terms energy: -162.676290 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -44.903 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: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -526.733627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.733627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.925268 (E_RNA) where: Base-Base interactions energy: -366.994 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.084 local terms energy: -159.847237 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -47.191 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: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -520.312494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.312494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.404282 (E_RNA) where: Base-Base interactions energy: -370.838 where: short stacking energy: -156.463 Base-Backbone interact. energy: -1.345 local terms energy: -148.220968 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -43.330 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: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -484.070220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.070220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.085197 (E_RNA) where: Base-Base interactions energy: -346.142 where: short stacking energy: -137.840 Base-Backbone interact. energy: 1.636 local terms energy: -139.579118 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -38.233 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: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -491.374008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.374008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.124605 (E_RNA) where: Base-Base interactions energy: -342.139 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.439 local terms energy: -149.546708 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -42.171 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: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -475.534296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.534296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.980122 (E_RNA) where: Base-Base interactions energy: -328.439 where: short stacking energy: -128.581 Base-Backbone interact. energy: -1.217 local terms energy: -146.324524 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -38.571 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -466.590326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.590326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.707498 (E_RNA) where: Base-Base interactions energy: -330.206 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.586 local terms energy: -135.915298 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -40.135 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -474.927509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.927509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.368663 (E_RNA) where: Base-Base interactions energy: -337.823 where: short stacking energy: -139.598 Base-Backbone interact. energy: 1.372 local terms energy: -138.918617 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -37.222 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: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -546.208763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.208763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.511343 (E_RNA) where: Base-Base interactions energy: -377.903 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.107 local terms energy: -168.500556 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -47.057 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: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -543.129147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.129147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.378510 (E_RNA) where: Base-Base interactions energy: -373.914 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.211 local terms energy: -169.254228 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -49.134 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: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -538.702531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.702531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.723615 (E_RNA) where: Base-Base interactions energy: -364.804 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.031 local terms energy: -173.887925 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -527.801407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.801407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.832607 (E_RNA) where: Base-Base interactions energy: -373.048 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.055 local terms energy: -154.729655 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -46.944 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: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -520.597473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.597473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.811985 (E_RNA) where: Base-Base interactions energy: -371.436 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.064 local terms energy: -149.312771 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -43.634 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: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -477.326795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.326795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.653245 (E_RNA) where: Base-Base interactions energy: -342.963 where: short stacking energy: -133.636 Base-Backbone interact. energy: -0.244 local terms energy: -134.446305 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -467.695104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.695104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.890218 (E_RNA) where: Base-Base interactions energy: -326.394 where: short stacking energy: -126.841 Base-Backbone interact. energy: 2.678 local terms energy: -144.173826 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -33.997 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: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -472.735289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.735289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.925908 (E_RNA) where: Base-Base interactions energy: -336.689 where: short stacking energy: -131.973 Base-Backbone interact. energy: -0.099 local terms energy: -137.137713 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -464.114911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.114911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.254777 (E_RNA) where: Base-Base interactions energy: -326.246 where: short stacking energy: -128.210 Base-Backbone interact. energy: -1.253 local terms energy: -136.755764 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -35.995 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: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -454.652015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.652015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.379507 (E_RNA) where: Base-Base interactions energy: -316.027 where: short stacking energy: -118.889 Base-Backbone interact. energy: -0.108 local terms energy: -139.245103 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -540.509587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.509587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.693447 (E_RNA) where: Base-Base interactions energy: -372.243 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.030 local terms energy: -168.420052 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -545.683090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.683090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.754473 (E_RNA) where: Base-Base interactions energy: -376.108 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.057 local terms energy: -169.589734 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -45.538 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -533.237280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.237280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.363813 (E_RNA) where: Base-Base interactions energy: -383.686 where: short stacking energy: -163.551 Base-Backbone interact. energy: 0.299 local terms energy: -149.976187 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -525.088617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.088617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.217630 (E_RNA) where: Base-Base interactions energy: -366.956 where: short stacking energy: -155.369 Base-Backbone interact. energy: 0.650 local terms energy: -158.911447 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -42.835 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: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -514.639410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.639410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.707561 (E_RNA) where: Base-Base interactions energy: -360.687 where: short stacking energy: -156.430 Base-Backbone interact. energy: -1.247 local terms energy: -153.773615 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -495.681731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.681731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.926942 (E_RNA) where: Base-Base interactions energy: -361.570 where: short stacking energy: -142.822 Base-Backbone interact. energy: 0.592 local terms energy: -134.948811 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -34.032 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: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -477.364494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.364494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.547621 (E_RNA) where: Base-Base interactions energy: -343.935 where: short stacking energy: -133.533 Base-Backbone interact. energy: -0.272 local terms energy: -133.341015 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -33.181 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: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -467.501274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.501274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.132471 (E_RNA) where: Base-Base interactions energy: -333.427 where: short stacking energy: -133.172 Base-Backbone interact. energy: -0.209 local terms energy: -134.496089 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -38.816 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: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -464.388796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.388796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.096231 (E_RNA) where: Base-Base interactions energy: -333.832 where: short stacking energy: -137.642 Base-Backbone interact. energy: -0.035 local terms energy: -131.229290 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -469.290853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.290853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.653987 (E_RNA) where: Base-Base interactions energy: -336.982 where: short stacking energy: -134.209 Base-Backbone interact. energy: -0.536 local terms energy: -132.135867 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -38.680 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: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -526.228693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.228693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.446133 (E_RNA) where: Base-Base interactions energy: -360.968 where: short stacking energy: -152.115 Base-Backbone interact. energy: 0.181 local terms energy: -165.659390 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -44.164 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: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -541.795417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.795417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.883802 (E_RNA) where: Base-Base interactions energy: -378.364 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.135 local terms energy: -163.384422 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -46.381 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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -530.185259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.185259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.377833 (E_RNA) where: Base-Base interactions energy: -370.928 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.073 local terms energy: -159.376749 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -45.848 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: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -522.926371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.926371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.964907 (E_RNA) where: Base-Base interactions energy: -363.594 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.358 local terms energy: -159.012930 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -45.851 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: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -518.847715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.847715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.235569 (E_RNA) where: Base-Base interactions energy: -370.075 where: short stacking energy: -163.297 Base-Backbone interact. energy: 0.521 local terms energy: -149.682003 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -45.938 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: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -509.164443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.164443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.239449 (E_RNA) where: Base-Base interactions energy: -364.719 where: short stacking energy: -146.884 Base-Backbone interact. energy: -0.390 local terms energy: -144.130583 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -41.270 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: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -503.441098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.441098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.938418 (E_RNA) where: Base-Base interactions energy: -365.924 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.100 local terms energy: -137.914953 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -44.346 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: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -461.876736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.876736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.406119 (E_RNA) where: Base-Base interactions energy: -334.765 where: short stacking energy: -128.258 Base-Backbone interact. energy: -0.375 local terms energy: -127.266306 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -463.079923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.079923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.679414 (E_RNA) where: Base-Base interactions energy: -331.821 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.136 local terms energy: -131.722992 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -35.306 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: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -459.540359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.540359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.978398 (E_RNA) where: Base-Base interactions energy: -319.426 where: short stacking energy: -125.131 Base-Backbone interact. energy: -1.758 local terms energy: -138.794191 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -38.773 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: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -544.008414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.008414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.111502 (E_RNA) where: Base-Base interactions energy: -382.450 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.124 local terms energy: -161.538108 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -47.351 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: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -546.497156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.497156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.662007 (E_RNA) where: Base-Base interactions energy: -390.947 where: short stacking energy: -170.182 Base-Backbone interact. energy: -1.294 local terms energy: -154.421011 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -45.138 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: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -532.847626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.847626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.206267 (E_RNA) where: Base-Base interactions energy: -369.509 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.053 local terms energy: -163.644352 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -522.746340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.746340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.850292 (E_RNA) where: Base-Base interactions energy: -373.468 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.124 local terms energy: -149.258437 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -42.646 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: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -499.876901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.876901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.051245 (E_RNA) where: Base-Base interactions energy: -353.179 where: short stacking energy: -147.662 Base-Backbone interact. energy: -0.143 local terms energy: -146.729329 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -38.450 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: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -506.284497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.284497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.446315 (E_RNA) where: Base-Base interactions energy: -351.645 where: short stacking energy: -145.315 Base-Backbone interact. energy: -0.005 local terms energy: -154.796575 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -45.262 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: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -495.326763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.326763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.441770 (E_RNA) where: Base-Base interactions energy: -365.333 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.160 local terms energy: -129.949265 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -43.923 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: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -472.267520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.267520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.750162 (E_RNA) where: Base-Base interactions energy: -338.449 where: short stacking energy: -137.000 Base-Backbone interact. energy: -0.371 local terms energy: -133.930166 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -35.749 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: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -488.578618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.578618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.816573 (E_RNA) where: Base-Base interactions energy: -351.535 where: short stacking energy: -141.009 Base-Backbone interact. energy: 1.277 local terms energy: -138.558075 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -43.094 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: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -470.016642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.016642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.357610 (E_RNA) where: Base-Base interactions energy: -322.802 where: short stacking energy: -136.043 Base-Backbone interact. energy: 0.092 local terms energy: -147.647647 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -38.763 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: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -548.391179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.391179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.491368 (E_RNA) where: Base-Base interactions energy: -379.002 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.613 local terms energy: -168.876567 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -44.202 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: 320 Temperature: 0.950000 Total energy: -538.749623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.749623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.795366 (E_RNA) where: Base-Base interactions energy: -388.848 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.092 local terms energy: -149.854955 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -40.051 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: 320 Temperature: 1.000000 Total energy: -521.652860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.652860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.726725 (E_RNA) where: Base-Base interactions energy: -367.453 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.017 local terms energy: -154.257407 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -44.266 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: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -521.674502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.674502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.820486 (E_RNA) where: Base-Base interactions energy: -370.082 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.024 local terms energy: -151.714801 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -46.805 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: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -502.196299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.196299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.378625 (E_RNA) where: Base-Base interactions energy: -355.763 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.006 local terms energy: -146.608701 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -44.877 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: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -478.082160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.082160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.365732 (E_RNA) where: Base-Base interactions energy: -356.529 where: short stacking energy: -145.806 Base-Backbone interact. energy: -0.169 local terms energy: -121.667494 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -480.780277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.780277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.153973 (E_RNA) where: Base-Base interactions energy: -341.677 where: short stacking energy: -132.385 Base-Backbone interact. energy: -1.148 local terms energy: -138.329491 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -38.495 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: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -467.084236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.084236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.343450 (E_RNA) where: Base-Base interactions energy: -331.532 where: short stacking energy: -130.833 Base-Backbone interact. energy: -0.140 local terms energy: -135.671601 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -34.295 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: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -455.179339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.179339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.331586 (E_RNA) where: Base-Base interactions energy: -318.081 where: short stacking energy: -126.430 Base-Backbone interact. energy: -1.996 local terms energy: -135.255222 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -37.085 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: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -451.574983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.574983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.012767 (E_RNA) where: Base-Base interactions energy: -320.882 where: short stacking energy: -127.100 Base-Backbone interact. energy: -1.298 local terms energy: -129.833647 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -36.188 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: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -558.310369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.310369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.438846 (E_RNA) where: Base-Base interactions energy: -394.037 where: short stacking energy: -180.957 Base-Backbone interact. energy: -0.024 local terms energy: -164.377994 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.229 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: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -543.330757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.330757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.440075 (E_RNA) where: Base-Base interactions energy: -386.165 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.007 local terms energy: -157.268556 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -39.820 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -517.631666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.631666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.853004 (E_RNA) where: Base-Base interactions energy: -364.748 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.010 local terms energy: -153.095092 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -39.836 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: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -512.488708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.488708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.547431 (E_RNA) where: Base-Base interactions energy: -375.710 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.052 local terms energy: -136.784733 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -43.823 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: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -499.321748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.321748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.694877 (E_RNA) where: Base-Base interactions energy: -349.413 where: short stacking energy: -146.454 Base-Backbone interact. energy: -0.342 local terms energy: -149.939779 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -41.664 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: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -496.267699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.267699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.563884 (E_RNA) where: Base-Base interactions energy: -343.590 where: short stacking energy: -135.394 Base-Backbone interact. energy: 1.247 local terms energy: -154.221072 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -34.410 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: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -481.041721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.041721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.419080 (E_RNA) where: Base-Base interactions energy: -342.884 where: short stacking energy: -137.241 Base-Backbone interact. energy: -0.269 local terms energy: -138.266071 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -464.120702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.120702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.666183 (E_RNA) where: Base-Base interactions energy: -329.236 where: short stacking energy: -138.678 Base-Backbone interact. energy: -1.076 local terms energy: -134.354882 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -474.531297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.531297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.889361 (E_RNA) where: Base-Base interactions energy: -335.228 where: short stacking energy: -134.519 Base-Backbone interact. energy: -0.215 local terms energy: -139.446115 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -32.166 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: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -447.980373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.980373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.483550 (E_RNA) where: Base-Base interactions energy: -318.055 where: short stacking energy: -124.934 Base-Backbone interact. energy: 2.535 local terms energy: -132.963614 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -39.570 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: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -560.681514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.681514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.904271 (E_RNA) where: Base-Base interactions energy: -382.774 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.114 local terms energy: -178.015795 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -49.311 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: 322 Temperature: 0.950000 Total energy: -538.837939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.837939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.146659 (E_RNA) where: Base-Base interactions energy: -378.807 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.908 local terms energy: -159.431568 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -46.730 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: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -504.812081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.812081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.142621 (E_RNA) where: Base-Base interactions energy: -359.021 where: short stacking energy: -141.453 Base-Backbone interact. energy: -0.272 local terms energy: -145.849927 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -504.881136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.881136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.907571 (E_RNA) where: Base-Base interactions energy: -350.281 where: short stacking energy: -142.372 Base-Backbone interact. energy: -0.073 local terms energy: -154.553836 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.026 (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: 322 Temperature: 1.100000 Total energy: -507.341435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.341435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.747983 (E_RNA) where: Base-Base interactions energy: -362.691 where: short stacking energy: -151.606 Base-Backbone interact. energy: -0.232 local terms energy: -144.825375 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -43.511 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: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -473.972909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.972909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.226326 (E_RNA) where: Base-Base interactions energy: -344.973 where: short stacking energy: -136.207 Base-Backbone interact. energy: 0.208 local terms energy: -129.461287 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -36.703 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: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -478.648108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.648108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.018974 (E_RNA) where: Base-Base interactions energy: -333.167 where: short stacking energy: -131.630 Base-Backbone interact. energy: -0.703 local terms energy: -145.149123 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -38.297 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: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -473.173997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.173997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.329489 (E_RNA) where: Base-Base interactions energy: -334.895 where: short stacking energy: -127.184 Base-Backbone interact. energy: -0.130 local terms energy: -138.304871 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -31.135 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: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -463.378183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.378183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.818755 (E_RNA) where: Base-Base interactions energy: -329.719 where: short stacking energy: -132.784 Base-Backbone interact. energy: -0.242 local terms energy: -133.858199 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -451.730637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.730637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.534977 (E_RNA) where: Base-Base interactions energy: -312.507 where: short stacking energy: -124.721 Base-Backbone interact. energy: -0.308 local terms energy: -139.719917 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -550.619281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.619281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.696121 (E_RNA) where: Base-Base interactions energy: -383.829 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.102 local terms energy: -166.765127 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -534.288378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.288378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.305161 (E_RNA) where: Base-Base interactions energy: -376.030 where: short stacking energy: -153.656 Base-Backbone interact. energy: -4.303 local terms energy: -153.971744 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -535.420391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.420391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.603041 (E_RNA) where: Base-Base interactions energy: -377.282 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.695 local terms energy: -157.626101 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -41.415 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: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -520.591058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.591058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.056697 (E_RNA) where: Base-Base interactions energy: -368.021 where: short stacking energy: -152.715 Base-Backbone interact. energy: 2.183 local terms energy: -155.218958 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -43.292 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: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -493.538787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.538787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.103379 (E_RNA) where: Base-Base interactions energy: -356.821 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.071 local terms energy: -137.210737 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -39.653 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: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -504.131523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.131523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.399769 (E_RNA) where: Base-Base interactions energy: -357.745 where: short stacking energy: -143.259 Base-Backbone interact. energy: 0.804 local terms energy: -147.458725 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -32.813 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: 323 Temperature: 1.200000 Total energy: -469.291965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.291965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.719851 (E_RNA) where: Base-Base interactions energy: -332.076 where: short stacking energy: -126.576 Base-Backbone interact. energy: -1.026 local terms energy: -136.617613 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -31.645 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: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -472.304330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.304330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.559603 (E_RNA) where: Base-Base interactions energy: -331.689 where: short stacking energy: -132.789 Base-Backbone interact. energy: -0.389 local terms energy: -140.481408 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -35.406 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: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -455.729246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.729246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.164122 (E_RNA) where: Base-Base interactions energy: -333.872 where: short stacking energy: -136.445 Base-Backbone interact. energy: -0.354 local terms energy: -121.937874 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -32.911 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: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -455.989546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.989546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.458842 (E_RNA) where: Base-Base interactions energy: -323.022 where: short stacking energy: -128.507 Base-Backbone interact. energy: -0.140 local terms energy: -133.296789 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -36.670 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: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -554.483026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.483026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.560506 (E_RNA) where: Base-Base interactions energy: -385.935 where: short stacking energy: -172.334 Base-Backbone interact. energy: -0.585 local terms energy: -168.040366 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -536.848864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.848864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.005533 (E_RNA) where: Base-Base interactions energy: -371.406 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.998 local terms energy: -164.601414 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -46.282 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: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -531.881301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.881301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.095362 (E_RNA) where: Base-Base interactions energy: -374.515 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.009 local terms energy: -157.571360 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -48.213 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: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -529.294926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.294926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.457017 (E_RNA) where: Base-Base interactions energy: -371.499 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.438 local terms energy: -157.520112 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -41.841 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: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -513.375673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.375673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.618433 (E_RNA) where: Base-Base interactions energy: -357.216 where: short stacking energy: -145.715 Base-Backbone interact. energy: 0.426 local terms energy: -156.828508 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -44.364 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: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -495.995134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.995134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.369797 (E_RNA) where: Base-Base interactions energy: -344.373 where: short stacking energy: -135.550 Base-Backbone interact. energy: -0.111 local terms energy: -151.886492 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -35.588 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: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -489.827051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.827051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.108792 (E_RNA) where: Base-Base interactions energy: -340.927 where: short stacking energy: -138.192 Base-Backbone interact. energy: -0.433 local terms energy: -148.749009 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -40.294 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: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -459.016906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.016906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.418167 (E_RNA) where: Base-Base interactions energy: -326.005 where: short stacking energy: -132.282 Base-Backbone interact. energy: 0.286 local terms energy: -133.698774 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -36.738 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: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -454.188768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.188768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.662699 (E_RNA) where: Base-Base interactions energy: -324.744 where: short stacking energy: -128.330 Base-Backbone interact. energy: -0.307 local terms energy: -129.611606 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -30.709 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: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -453.882416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.882416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.497943 (E_RNA) where: Base-Base interactions energy: -323.887 where: short stacking energy: -129.066 Base-Backbone interact. energy: -0.104 local terms energy: -130.506956 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -552.969261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.969261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.285933 (E_RNA) where: Base-Base interactions energy: -379.865 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.287 local terms energy: -173.133996 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -48.695 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: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -526.800245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.800245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.170717 (E_RNA) where: Base-Base interactions energy: -367.515 where: short stacking energy: -153.862 Base-Backbone interact. energy: 0.430 local terms energy: -160.085087 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -531.962935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.962935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.000336 (E_RNA) where: Base-Base interactions energy: -379.256 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.046 local terms energy: -152.698864 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -532.639118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.639118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.783119 (E_RNA) where: Base-Base interactions energy: -383.794 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.357 local terms energy: -148.631701 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -33.981 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: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -516.781892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.781892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.027091 (E_RNA) where: Base-Base interactions energy: -355.724 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.704 local terms energy: -160.598953 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -44.590 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: 325 Temperature: 1.150000 Total energy: -490.268353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.268353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.353864 (E_RNA) where: Base-Base interactions energy: -347.723 where: short stacking energy: -139.983 Base-Backbone interact. energy: -1.847 local terms energy: -140.783464 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -34.542 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: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -459.964388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.964388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.328667 (E_RNA) where: Base-Base interactions energy: -327.102 where: short stacking energy: -127.199 Base-Backbone interact. energy: -0.357 local terms energy: -132.870135 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -473.268448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.268448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.481978 (E_RNA) where: Base-Base interactions energy: -338.131 where: short stacking energy: -138.822 Base-Backbone interact. energy: -0.915 local terms energy: -134.436393 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -30.427 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: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -456.740592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.740592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.175498 (E_RNA) where: Base-Base interactions energy: -336.398 where: short stacking energy: -129.002 Base-Backbone interact. energy: -0.129 local terms energy: -120.648386 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -34.868 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: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -476.472746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.472746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.735335 (E_RNA) where: Base-Base interactions energy: -328.411 where: short stacking energy: -133.263 Base-Backbone interact. energy: 0.371 local terms energy: -148.695788 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -43.552 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: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -540.101799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.101799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.362347 (E_RNA) where: Base-Base interactions energy: -384.236 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.602 local terms energy: -155.524950 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -555.495081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.495081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.794302 (E_RNA) where: Base-Base interactions energy: -372.428 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.309 local terms energy: -183.056433 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -50.511 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: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -522.990803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.990803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.051427 (E_RNA) where: Base-Base interactions energy: -375.230 where: short stacking energy: -151.278 Base-Backbone interact. energy: 1.185 local terms energy: -149.007294 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -39.639 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: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -533.034342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.034342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.361727 (E_RNA) where: Base-Base interactions energy: -381.734 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.049 local terms energy: -151.579268 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -47.575 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: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -498.989555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.989555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.283257 (E_RNA) where: Base-Base interactions energy: -352.533 where: short stacking energy: -147.568 Base-Backbone interact. energy: 0.064 local terms energy: -146.813981 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -43.026 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: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -504.349570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.349570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.664442 (E_RNA) where: Base-Base interactions energy: -354.541 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.136 local terms energy: -150.987335 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -491.408757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.408757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.808764 (E_RNA) where: Base-Base interactions energy: -351.573 where: short stacking energy: -144.741 Base-Backbone interact. energy: -0.376 local terms energy: -139.859624 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -463.394524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.394524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.747914 (E_RNA) where: Base-Base interactions energy: -318.949 where: short stacking energy: -121.615 Base-Backbone interact. energy: -0.885 local terms energy: -143.913277 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -31.176 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: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -466.536083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.536083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.924885 (E_RNA) where: Base-Base interactions energy: -343.931 where: short stacking energy: -138.878 Base-Backbone interact. energy: -0.917 local terms energy: -122.077008 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -36.206 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: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -464.607552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.607552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.745785 (E_RNA) where: Base-Base interactions energy: -317.221 where: short stacking energy: -131.389 Base-Backbone interact. energy: -0.696 local terms energy: -147.828936 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -539.907592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.907592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.965648 (E_RNA) where: Base-Base interactions energy: -386.661 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.299 local terms energy: -153.005422 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -40.392 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: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -538.020473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.020473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.077906 (E_RNA) where: Base-Base interactions energy: -375.398 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.144 local terms energy: -162.535665 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -536.443768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.443768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.963355 (E_RNA) where: Base-Base interactions energy: -379.582 where: short stacking energy: -167.737 Base-Backbone interact. energy: -1.372 local terms energy: -156.009070 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -521.636196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.636196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.789467 (E_RNA) where: Base-Base interactions energy: -372.181 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.593 local terms energy: -149.015608 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -46.144 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: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -510.418915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.418915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.660043 (E_RNA) where: Base-Base interactions energy: -365.307 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.219 local terms energy: -145.134402 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -43.523 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: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -497.812379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.812379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.010629 (E_RNA) where: Base-Base interactions energy: -354.690 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.786 local terms energy: -142.534562 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -41.719 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: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -486.210121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.210121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.624319 (E_RNA) where: Base-Base interactions energy: -339.821 where: short stacking energy: -139.434 Base-Backbone interact. energy: 1.038 local terms energy: -147.841034 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -462.783592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.783592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.377546 (E_RNA) where: Base-Base interactions energy: -324.830 where: short stacking energy: -132.346 Base-Backbone interact. energy: -0.560 local terms energy: -137.986646 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -475.124853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.124853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.706854 (E_RNA) where: Base-Base interactions energy: -343.194 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.015 local terms energy: -132.497874 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -439.876679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.876679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.525193 (E_RNA) where: Base-Base interactions energy: -317.931 where: short stacking energy: -133.112 Base-Backbone interact. energy: -0.176 local terms energy: -122.418284 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -543.330052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.330052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.388289 (E_RNA) where: Base-Base interactions energy: -382.099 where: short stacking energy: -158.434 Base-Backbone interact. energy: 1.919 local terms energy: -163.208637 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -41.300 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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -535.068766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.068766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.160875 (E_RNA) where: Base-Base interactions energy: -374.157 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.742 local terms energy: -160.261313 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -42.506 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -530.878829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.878829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.996528 (E_RNA) where: Base-Base interactions energy: -368.999 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.367 local terms energy: -161.631059 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.569 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: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -528.204549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.204549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.557610 (E_RNA) where: Base-Base interactions energy: -369.693 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.353 local terms energy: -158.511381 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -46.449 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: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -498.707090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.707090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.916565 (E_RNA) where: Base-Base interactions energy: -356.084 where: short stacking energy: -146.649 Base-Backbone interact. energy: -0.877 local terms energy: -141.954958 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -479.268840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.268840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.485469 (E_RNA) where: Base-Base interactions energy: -340.078 where: short stacking energy: -137.046 Base-Backbone interact. energy: -0.509 local terms energy: -138.898784 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -32.273 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: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -477.040850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.040850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.360640 (E_RNA) where: Base-Base interactions energy: -337.488 where: short stacking energy: -135.683 Base-Backbone interact. energy: 0.753 local terms energy: -140.625449 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -466.987419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.987419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.090175 (E_RNA) where: Base-Base interactions energy: -330.319 where: short stacking energy: -135.077 Base-Backbone interact. energy: -0.615 local terms energy: -136.155302 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -31.763 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: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -462.685886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.685886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.837845 (E_RNA) where: Base-Base interactions energy: -330.775 where: short stacking energy: -122.884 Base-Backbone interact. energy: -0.199 local terms energy: -131.864180 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -32.384 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: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -438.554954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.554954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.859656 (E_RNA) where: Base-Base interactions energy: -317.490 where: short stacking energy: -125.022 Base-Backbone interact. energy: 0.289 local terms energy: -121.658858 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -33.553 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: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -545.346230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.346230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.535006 (E_RNA) where: Base-Base interactions energy: -378.986 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.097 local terms energy: -166.452826 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -530.866924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.866924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.945079 (E_RNA) where: Base-Base interactions energy: -369.695 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.902 local terms energy: -160.347913 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -529.186894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.186894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.400950 (E_RNA) where: Base-Base interactions energy: -364.146 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.370 local terms energy: -164.885511 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -47.718 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: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -534.142980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.142980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.347078 (E_RNA) where: Base-Base interactions energy: -374.732 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.200 local terms energy: -159.415211 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -40.844 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: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -519.585841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.585841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.813287 (E_RNA) where: Base-Base interactions energy: -369.107 where: short stacking energy: -153.155 Base-Backbone interact. energy: -1.107 local terms energy: -149.598695 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -41.098 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: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -494.708648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.708648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.935143 (E_RNA) where: Base-Base interactions energy: -342.089 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.053 local terms energy: -152.793658 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -45.611 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: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -479.155414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.155414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.551985 (E_RNA) where: Base-Base interactions energy: -350.668 where: short stacking energy: -134.699 Base-Backbone interact. energy: -1.122 local terms energy: -127.762117 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -471.216763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.216763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.762467 (E_RNA) where: Base-Base interactions energy: -331.243 where: short stacking energy: -127.740 Base-Backbone interact. energy: -0.827 local terms energy: -139.692005 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -459.561079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.561079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.058972 (E_RNA) where: Base-Base interactions energy: -342.918 where: short stacking energy: -148.088 Base-Backbone interact. energy: 3.620 local terms energy: -120.761194 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -435.804409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.804409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.417043 (E_RNA) where: Base-Base interactions energy: -312.772 where: short stacking energy: -124.799 Base-Backbone interact. energy: -0.089 local terms energy: -123.555408 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -540.291816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.291816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.400618 (E_RNA) where: Base-Base interactions energy: -391.297 where: short stacking energy: -169.573 Base-Backbone interact. energy: -1.191 local terms energy: -147.912697 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -44.906 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: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -529.177509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.177509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.479362 (E_RNA) where: Base-Base interactions energy: -372.902 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.736 local terms energy: -155.841092 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -41.336 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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -523.006930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.006930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.057507 (E_RNA) where: Base-Base interactions energy: -363.344 where: short stacking energy: -151.088 Base-Backbone interact. energy: -0.272 local terms energy: -159.441934 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -526.789884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.789884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.813566 (E_RNA) where: Base-Base interactions energy: -378.314 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.272 local terms energy: -148.227263 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -512.496955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.496955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.618549 (E_RNA) where: Base-Base interactions energy: -370.374 where: short stacking energy: -152.614 Base-Backbone interact. energy: 1.353 local terms energy: -143.596707 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -501.776475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.776475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.963780 (E_RNA) where: Base-Base interactions energy: -350.203 where: short stacking energy: -145.104 Base-Backbone interact. energy: 1.328 local terms energy: -153.089297 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -42.563 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: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -486.251049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.251049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.703397 (E_RNA) where: Base-Base interactions energy: -331.960 where: short stacking energy: -130.967 Base-Backbone interact. energy: -0.481 local terms energy: -154.263053 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -37.561 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: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -466.451632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.451632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.738085 (E_RNA) where: Base-Base interactions energy: -344.069 where: short stacking energy: -127.447 Base-Backbone interact. energy: -0.824 local terms energy: -121.844703 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -33.837 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: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -456.183658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.183658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.446276 (E_RNA) where: Base-Base interactions energy: -323.471 where: short stacking energy: -121.868 Base-Backbone interact. energy: 0.080 local terms energy: -133.054747 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -34.440 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: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -447.134931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.134931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.221229 (E_RNA) where: Base-Base interactions energy: -311.305 where: short stacking energy: -121.777 Base-Backbone interact. energy: -0.518 local terms energy: -135.398189 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -34.727 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: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -534.784479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.784479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.098475 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.460 local terms energy: -158.394645 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -44.423 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: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -527.264759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.264759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.351393 (E_RNA) where: Base-Base interactions energy: -369.757 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.292 local terms energy: -157.302619 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -46.914 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: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -532.939938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.939938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.418924 (E_RNA) where: Base-Base interactions energy: -365.351 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.502 local terms energy: -167.566117 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -525.129418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.129418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.212054 (E_RNA) where: Base-Base interactions energy: -373.427 where: short stacking energy: -148.892 Base-Backbone interact. energy: -0.042 local terms energy: -151.742903 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -506.465768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.465768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.724965 (E_RNA) where: Base-Base interactions energy: -358.311 where: short stacking energy: -153.400 Base-Backbone interact. energy: -0.028 local terms energy: -148.386012 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -38.740 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: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -481.675405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.675405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.457735 (E_RNA) where: Base-Base interactions energy: -340.107 where: short stacking energy: -131.886 Base-Backbone interact. energy: -0.445 local terms energy: -141.905406 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -509.015021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.015021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.805144 (E_RNA) where: Base-Base interactions energy: -360.009 where: short stacking energy: -146.233 Base-Backbone interact. energy: -0.429 local terms energy: -149.366861 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -480.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.976999 (E_RNA) where: Base-Base interactions energy: -337.886 where: short stacking energy: -132.574 Base-Backbone interact. energy: -0.549 local terms energy: -142.542028 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -467.826546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.826546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.143875 (E_RNA) where: Base-Base interactions energy: -328.504 where: short stacking energy: -133.844 Base-Backbone interact. energy: -0.488 local terms energy: -139.151048 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -32.204 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: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -451.646763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.646763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.843351 (E_RNA) where: Base-Base interactions energy: -319.677 where: short stacking energy: -126.759 Base-Backbone interact. energy: 0.277 local terms energy: -132.443173 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -30.344 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: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -555.211148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.211148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.389241 (E_RNA) where: Base-Base interactions energy: -389.844 where: short stacking energy: -159.336 Base-Backbone interact. energy: -1.225 local terms energy: -164.319838 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -548.801297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.801297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.975937 (E_RNA) where: Base-Base interactions energy: -386.043 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.483 local terms energy: -162.450641 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -519.298256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.298256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.495979 (E_RNA) where: Base-Base interactions energy: -371.030 where: short stacking energy: -147.660 Base-Backbone interact. energy: -0.129 local terms energy: -148.336730 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -40.588 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: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -518.706077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.706077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.762742 (E_RNA) where: Base-Base interactions energy: -365.999 where: short stacking energy: -146.896 Base-Backbone interact. energy: -0.119 local terms energy: -152.645195 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -521.207213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.207213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.734779 (E_RNA) where: Base-Base interactions energy: -369.562 where: short stacking energy: -158.313 Base-Backbone interact. energy: 0.086 local terms energy: -152.258462 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -480.696162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.696162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.994051 (E_RNA) where: Base-Base interactions energy: -333.545 where: short stacking energy: -132.996 Base-Backbone interact. energy: -0.085 local terms energy: -147.363714 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -32.736 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: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -487.250142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.250142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.559540 (E_RNA) where: Base-Base interactions energy: -340.614 where: short stacking energy: -138.821 Base-Backbone interact. energy: -1.095 local terms energy: -145.851034 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -498.100488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.100488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.226746 (E_RNA) where: Base-Base interactions energy: -361.393 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.015 local terms energy: -136.819032 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -43.085 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: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -466.059340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.059340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.148057 (E_RNA) where: Base-Base interactions energy: -341.458 where: short stacking energy: -138.491 Base-Backbone interact. energy: -0.567 local terms energy: -124.122385 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -35.857 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: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -460.785867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.785867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.083409 (E_RNA) where: Base-Base interactions energy: -323.604 where: short stacking energy: -131.095 Base-Backbone interact. energy: -0.261 local terms energy: -137.218093 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -33.426 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: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -552.871020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.871020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.948882 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.411 local terms energy: -160.005512 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -530.835479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.835479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.940671 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -148.657 Base-Backbone interact. energy: -1.175 local terms energy: -161.598890 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -521.287008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.287008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.406726 (E_RNA) where: Base-Base interactions energy: -365.070 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.252 local terms energy: -156.083952 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -40.335 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: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -510.679560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.679560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.918996 (E_RNA) where: Base-Base interactions energy: -359.646 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.267 local terms energy: -151.006369 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -41.962 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: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -526.673016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.673016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.776563 (E_RNA) where: Base-Base interactions energy: -380.536 where: short stacking energy: -153.471 Base-Backbone interact. energy: 0.151 local terms energy: -146.390826 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -44.217 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: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -494.957281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.957281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.379866 (E_RNA) where: Base-Base interactions energy: -346.490 where: short stacking energy: -145.212 Base-Backbone interact. energy: -0.674 local terms energy: -148.216307 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -42.484 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: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -473.370051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.370051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.522521 (E_RNA) where: Base-Base interactions energy: -332.305 where: short stacking energy: -134.642 Base-Backbone interact. energy: 0.425 local terms energy: -141.642263 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -35.889 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: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -468.436919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.436919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.012531 (E_RNA) where: Base-Base interactions energy: -326.028 where: short stacking energy: -138.026 Base-Backbone interact. energy: -0.218 local terms energy: -142.766750 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -38.498 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: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -471.539374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.539374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.769076 (E_RNA) where: Base-Base interactions energy: -339.702 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.039 local terms energy: -132.027957 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -36.996 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: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -452.045581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.045581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.279527 (E_RNA) where: Base-Base interactions energy: -314.613 where: short stacking energy: -121.675 Base-Backbone interact. energy: -0.502 local terms energy: -137.164126 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -36.544 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: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -550.043723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.043723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.110998 (E_RNA) where: Base-Base interactions energy: -393.322 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.827 local terms energy: -155.962606 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -43.832 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: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -525.999757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.999757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.204938 (E_RNA) where: Base-Base interactions energy: -371.820 where: short stacking energy: -153.283 Base-Backbone interact. energy: -0.199 local terms energy: -154.186521 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -37.943 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -536.853977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.853977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.985396 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.228 local terms energy: -161.755078 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -36.928 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: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -513.706062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.706062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.946664 (E_RNA) where: Base-Base interactions energy: -356.340 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.109 local terms energy: -157.497676 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -43.975 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: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -506.505116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.505116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.615716 (E_RNA) where: Base-Base interactions energy: -349.346 where: short stacking energy: -139.588 Base-Backbone interact. energy: -0.028 local terms energy: -157.241896 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -42.497 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: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -502.358405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.358405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.416577 (E_RNA) where: Base-Base interactions energy: -360.620 where: short stacking energy: -150.461 Base-Backbone interact. energy: -0.128 local terms energy: -141.668410 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -44.983 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: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -481.533108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.533108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.939250 (E_RNA) where: Base-Base interactions energy: -346.731 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.393 local terms energy: -134.815348 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -38.199 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: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -472.123988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.123988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.815924 (E_RNA) where: Base-Base interactions energy: -343.457 where: short stacking energy: -145.248 Base-Backbone interact. energy: -0.151 local terms energy: -129.207826 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -37.652 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: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -467.324703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.324703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.098189 (E_RNA) where: Base-Base interactions energy: -326.616 where: short stacking energy: -123.109 Base-Backbone interact. energy: -0.162 local terms energy: -141.320020 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -440.493259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.493259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.374310 (E_RNA) where: Base-Base interactions energy: -322.441 where: short stacking energy: -128.980 Base-Backbone interact. energy: -0.191 local terms energy: -118.742196 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -29.629 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: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -547.081315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.081315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.306353 (E_RNA) where: Base-Base interactions energy: -377.766 where: short stacking energy: -159.659 Base-Backbone interact. energy: 0.938 local terms energy: -170.478524 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -45.007 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -536.277493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.277493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.475189 (E_RNA) where: Base-Base interactions energy: -376.407 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.901 local terms energy: -159.167606 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -533.984618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.984618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.228263 (E_RNA) where: Base-Base interactions energy: -374.293 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.118 local terms energy: -159.817308 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -45.770 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: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -534.414257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.414257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.682655 (E_RNA) where: Base-Base interactions energy: -377.472 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.167 local terms energy: -157.043510 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -47.004 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: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -502.176634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.176634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.533319 (E_RNA) where: Base-Base interactions energy: -348.274 where: short stacking energy: -149.360 Base-Backbone interact. energy: 1.299 local terms energy: -155.558087 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -44.117 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: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -504.749543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.749543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.009673 (E_RNA) where: Base-Base interactions energy: -357.629 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.009 local terms energy: -147.371526 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -42.864 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: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -500.413027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.413027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.845316 (E_RNA) where: Base-Base interactions energy: -343.745 where: short stacking energy: -138.516 Base-Backbone interact. energy: -0.833 local terms energy: -156.266929 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -39.078 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: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -463.523843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.523843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.893881 (E_RNA) where: Base-Base interactions energy: -333.965 where: short stacking energy: -137.565 Base-Backbone interact. energy: -0.566 local terms energy: -129.362764 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -38.891 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: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -476.188059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.188059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.550354 (E_RNA) where: Base-Base interactions energy: -341.225 where: short stacking energy: -141.805 Base-Backbone interact. energy: -0.108 local terms energy: -135.217260 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -44.082 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: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -438.091475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.091475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.187901 (E_RNA) where: Base-Base interactions energy: -322.112 where: short stacking energy: -124.286 Base-Backbone interact. energy: -0.438 local terms energy: -115.637889 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -547.835070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.835070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.984280 (E_RNA) where: Base-Base interactions energy: -379.762 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.004 local terms energy: -168.219043 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -51.691 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: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -531.100926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.100926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.371414 (E_RNA) where: Base-Base interactions energy: -374.191 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.587 local terms energy: -156.593857 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -40.966 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: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -523.299033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.299033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.638721 (E_RNA) where: Base-Base interactions energy: -367.377 where: short stacking energy: -155.185 Base-Backbone interact. energy: 0.504 local terms energy: -156.765646 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -37.922 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: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -520.435006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.435006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.859470 (E_RNA) where: Base-Base interactions energy: -374.296 where: short stacking energy: -149.230 Base-Backbone interact. energy: -0.386 local terms energy: -146.177428 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -507.528844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.528844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.808072 (E_RNA) where: Base-Base interactions energy: -358.769 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.336 local terms energy: -148.703311 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -499.579128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.579128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.963260 (E_RNA) where: Base-Base interactions energy: -340.352 where: short stacking energy: -138.779 Base-Backbone interact. energy: 0.517 local terms energy: -160.128615 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -490.140473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.140473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.505884 (E_RNA) where: Base-Base interactions energy: -350.616 where: short stacking energy: -148.964 Base-Backbone interact. energy: -0.063 local terms energy: -139.826457 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -471.057032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.057032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.286134 (E_RNA) where: Base-Base interactions energy: -331.572 where: short stacking energy: -131.497 Base-Backbone interact. energy: -0.210 local terms energy: -139.504579 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -31.565 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: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -450.590226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.590226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.960550 (E_RNA) where: Base-Base interactions energy: -324.792 where: short stacking energy: -120.995 Base-Backbone interact. energy: -0.113 local terms energy: -126.056142 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -31.512 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: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -472.749366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.749366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.699902 (E_RNA) where: Base-Base interactions energy: -331.939 where: short stacking energy: -137.660 Base-Backbone interact. energy: -0.934 local terms energy: -140.826513 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -564.564545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.564545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.627901 (E_RNA) where: Base-Base interactions energy: -393.825 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.017 local terms energy: -170.785886 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -527.355512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.355512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.692407 (E_RNA) where: Base-Base interactions energy: -369.879 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.266 local terms energy: -157.547960 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -43.011 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: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -529.982099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.982099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.164946 (E_RNA) where: Base-Base interactions energy: -382.347 where: short stacking energy: -150.523 Base-Backbone interact. energy: 0.020 local terms energy: -147.837662 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -38.369 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: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -528.183790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.183790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.260490 (E_RNA) where: Base-Base interactions energy: -372.752 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.415 local terms energy: -155.093991 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.077 (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: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -512.575854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.575854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.938577 (E_RNA) where: Base-Base interactions energy: -364.855 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.103 local terms energy: -147.980569 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -42.562 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: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -500.198272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.198272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.697634 (E_RNA) where: Base-Base interactions energy: -358.376 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.250 local terms energy: -142.072130 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -502.273709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.273709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.813933 (E_RNA) where: Base-Base interactions energy: -349.050 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.205 local terms energy: -153.558548 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -454.269875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.269875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.472638 (E_RNA) where: Base-Base interactions energy: -325.972 where: short stacking energy: -131.471 Base-Backbone interact. energy: -0.527 local terms energy: -127.973106 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -30.062 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: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -456.461022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.461022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.725516 (E_RNA) where: Base-Base interactions energy: -333.434 where: short stacking energy: -135.319 Base-Backbone interact. energy: -0.803 local terms energy: -122.488389 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -30.570 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: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -464.812558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.812558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.333434 (E_RNA) where: Base-Base interactions energy: -328.203 where: short stacking energy: -143.052 Base-Backbone interact. energy: -0.681 local terms energy: -136.449589 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -45.108 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: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -556.935194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.935194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.008790 (E_RNA) where: Base-Base interactions energy: -396.430 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.812 local terms energy: -159.766216 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -43.166 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: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -532.728065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.728065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.234336 (E_RNA) where: Base-Base interactions energy: -369.560 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.025 local terms energy: -163.649186 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -535.037341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.037341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.114013 (E_RNA) where: Base-Base interactions energy: -382.184 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.273 local terms energy: -152.657602 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -526.916939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.916939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.029584 (E_RNA) where: Base-Base interactions energy: -367.895 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.430 local terms energy: -158.704781 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -46.581 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: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -491.053255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.053255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.607187 (E_RNA) where: Base-Base interactions energy: -342.847 where: short stacking energy: -141.118 Base-Backbone interact. energy: -0.201 local terms energy: -148.559334 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -34.313 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: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -490.250944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.250944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.334315 (E_RNA) where: Base-Base interactions energy: -349.362 where: short stacking energy: -142.627 Base-Backbone interact. energy: -0.110 local terms energy: -140.862478 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -485.040242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.040242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.562333 (E_RNA) where: Base-Base interactions energy: -337.454 where: short stacking energy: -140.881 Base-Backbone interact. energy: -0.080 local terms energy: -148.028626 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -39.126 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: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -460.063351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.063351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.454353 (E_RNA) where: Base-Base interactions energy: -328.174 where: short stacking energy: -133.134 Base-Backbone interact. energy: 1.076 local terms energy: -133.356117 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -36.247 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: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -471.481394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.481394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.731292 (E_RNA) where: Base-Base interactions energy: -328.334 where: short stacking energy: -139.617 Base-Backbone interact. energy: -0.033 local terms energy: -143.364155 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -42.246 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: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -447.089798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.089798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.744236 (E_RNA) where: Base-Base interactions energy: -327.740 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.645 local terms energy: -119.358601 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -552.247276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.247276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.478925 (E_RNA) where: Base-Base interactions energy: -395.467 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.794 local terms energy: -156.217651 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -45.455 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -539.707868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.707868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.813829 (E_RNA) where: Base-Base interactions energy: -377.092 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.084 local terms energy: -162.637443 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -45.844 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: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -526.439939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.439939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.806822 (E_RNA) where: Base-Base interactions energy: -360.586 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.114 local terms energy: -166.107299 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -41.885 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: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -528.336460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.336460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.752591 (E_RNA) where: Base-Base interactions energy: -363.497 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.018 local terms energy: -165.237562 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -46.218 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: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -519.868906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.868906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.267882 (E_RNA) where: Base-Base interactions energy: -366.075 where: short stacking energy: -148.984 Base-Backbone interact. energy: -0.029 local terms energy: -154.163466 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -39.867 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: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -510.632474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.632474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.737661 (E_RNA) where: Base-Base interactions energy: -359.394 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.351 local terms energy: -150.992240 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -489.263321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.263321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.690388 (E_RNA) where: Base-Base interactions energy: -345.130 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.046 local terms energy: -144.515185 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -41.148 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: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -459.392930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.392930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.978267 (E_RNA) where: Base-Base interactions energy: -326.924 where: short stacking energy: -134.952 Base-Backbone interact. energy: -1.095 local terms energy: -131.959668 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -464.590374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.590374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.246760 (E_RNA) where: Base-Base interactions energy: -327.016 where: short stacking energy: -132.618 Base-Backbone interact. energy: -0.251 local terms energy: -137.980141 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -459.368884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.368884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.402832 (E_RNA) where: Base-Base interactions energy: -306.957 where: short stacking energy: -130.853 Base-Backbone interact. energy: -0.025 local terms energy: -153.420912 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -43.230 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: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -555.000476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.000476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.284138 (E_RNA) where: Base-Base interactions energy: -389.736 where: short stacking energy: -159.629 Base-Backbone interact. energy: -1.697 local terms energy: -163.851447 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -43.356 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: 340 Temperature: 0.950000 Total energy: -548.603334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.603334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.684390 (E_RNA) where: Base-Base interactions energy: -378.630 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.323 local terms energy: -169.731677 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -540.118549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.118549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.252696 (E_RNA) where: Base-Base interactions energy: -383.696 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.084 local terms energy: -156.472548 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -46.452 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: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -515.883688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.883688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.260329 (E_RNA) where: Base-Base interactions energy: -358.414 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.532 local terms energy: -157.314111 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -42.629 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: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -514.028705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.028705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.544824 (E_RNA) where: Base-Base interactions energy: -360.239 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.698 local terms energy: -153.607200 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -507.611502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.611502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.114123 (E_RNA) where: Base-Base interactions energy: -356.988 where: short stacking energy: -151.908 Base-Backbone interact. energy: -0.113 local terms energy: -151.013319 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -40.609 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: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -473.251825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.251825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.618682 (E_RNA) where: Base-Base interactions energy: -340.698 where: short stacking energy: -139.919 Base-Backbone interact. energy: -0.537 local terms energy: -132.384146 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -37.943 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: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -471.520293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.520293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.376791 (E_RNA) where: Base-Base interactions energy: -341.667 where: short stacking energy: -143.764 Base-Backbone interact. energy: -0.626 local terms energy: -130.084675 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -467.629534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.629534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.018127 (E_RNA) where: Base-Base interactions energy: -331.596 where: short stacking energy: -125.031 Base-Backbone interact. energy: -0.398 local terms energy: -136.023961 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -36.904 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: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -444.562177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.562177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.061107 (E_RNA) where: Base-Base interactions energy: -329.375 where: short stacking energy: -132.904 Base-Backbone interact. energy: -0.206 local terms energy: -115.480563 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -539.141483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.141483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.265309 (E_RNA) where: Base-Base interactions energy: -372.220 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.202 local terms energy: -166.843794 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -41.131 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: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -544.588869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.588869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.637817 (E_RNA) where: Base-Base interactions energy: -379.306 where: short stacking energy: -154.823 Base-Backbone interact. energy: 1.182 local terms energy: -166.513995 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -39.212 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: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -537.800848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.800848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.987337 (E_RNA) where: Base-Base interactions energy: -375.206 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.162 local terms energy: -162.618438 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.220 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: 341 Temperature: 1.050000 Total energy: -529.323931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.323931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.680855 (E_RNA) where: Base-Base interactions energy: -371.508 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.157 local terms energy: -158.016306 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -516.068580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.068580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.830055 (E_RNA) where: Base-Base interactions energy: -358.858 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.623 local terms energy: -157.348881 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -494.235114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.235114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.622330 (E_RNA) where: Base-Base interactions energy: -348.681 where: short stacking energy: -148.173 Base-Backbone interact. energy: -0.211 local terms energy: -145.731014 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -490.573337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.573337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.797790 (E_RNA) where: Base-Base interactions energy: -347.826 where: short stacking energy: -145.117 Base-Backbone interact. energy: -0.016 local terms energy: -142.955572 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -38.192 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: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -477.981981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.981981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.071500 (E_RNA) where: Base-Base interactions energy: -340.748 where: short stacking energy: -142.568 Base-Backbone interact. energy: -0.116 local terms energy: -137.207213 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -464.144998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.144998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.830636 (E_RNA) where: Base-Base interactions energy: -330.041 where: short stacking energy: -141.263 Base-Backbone interact. energy: -0.546 local terms energy: -134.243454 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -40.046 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: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -455.054812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.054812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.497716 (E_RNA) where: Base-Base interactions energy: -325.581 where: short stacking energy: -129.453 Base-Backbone interact. energy: -0.359 local terms energy: -129.558094 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -34.798 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: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -546.284390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.284390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.300518 (E_RNA) where: Base-Base interactions energy: -386.587 where: short stacking energy: -152.936 Base-Backbone interact. energy: 2.891 local terms energy: -162.604552 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -556.782751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.782751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.986718 (E_RNA) where: Base-Base interactions energy: -382.217 where: short stacking energy: -162.409 Base-Backbone interact. energy: -1.048 local terms energy: -173.722322 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -49.333 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: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -523.181864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.181864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.357032 (E_RNA) where: Base-Base interactions energy: -359.855 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.297 local terms energy: -163.205373 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -515.637280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.637280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.022066 (E_RNA) where: Base-Base interactions energy: -367.283 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.014 local terms energy: -148.724743 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -42.492 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: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -509.839191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.839191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.959572 (E_RNA) where: Base-Base interactions energy: -362.133 where: short stacking energy: -155.341 Base-Backbone interact. energy: -0.524 local terms energy: -147.303357 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -42.944 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: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -496.924925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.924925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.234873 (E_RNA) where: Base-Base interactions energy: -351.019 where: short stacking energy: -138.829 Base-Backbone interact. energy: -0.162 local terms energy: -146.054043 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -39.977 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: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -489.498390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.498390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.939259 (E_RNA) where: Base-Base interactions energy: -345.150 where: short stacking energy: -142.974 Base-Backbone interact. energy: -0.158 local terms energy: -144.631230 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -36.747 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: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -489.880527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.880527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.380279 (E_RNA) where: Base-Base interactions energy: -340.753 where: short stacking energy: -142.055 Base-Backbone interact. energy: -0.222 local terms energy: -149.404490 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -465.180202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.180202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.485664 (E_RNA) where: Base-Base interactions energy: -335.009 where: short stacking energy: -132.324 Base-Backbone interact. energy: -0.616 local terms energy: -129.861444 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -36.362 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -456.053769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.053769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.734938 (E_RNA) where: Base-Base interactions energy: -321.369 where: short stacking energy: -126.783 Base-Backbone interact. energy: -0.513 local terms energy: -134.852647 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -541.039142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.039142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.097912 (E_RNA) where: Base-Base interactions energy: -385.106 where: short stacking energy: -155.490 Base-Backbone interact. energy: -1.077 local terms energy: -154.914884 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -40.937 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -529.824106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.824106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.835449 (E_RNA) where: Base-Base interactions energy: -373.314 where: short stacking energy: -155.707 Base-Backbone interact. energy: 0.090 local terms energy: -156.612180 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -527.919895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.919895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.240991 (E_RNA) where: Base-Base interactions energy: -365.480 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.197 local terms energy: -162.564288 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -47.858 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: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -516.648478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.648478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.031691 (E_RNA) where: Base-Base interactions energy: -368.222 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.012 local terms energy: -148.798324 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -40.663 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: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -501.478463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.478463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.669234 (E_RNA) where: Base-Base interactions energy: -358.270 where: short stacking energy: -147.576 Base-Backbone interact. energy: -0.055 local terms energy: -143.344462 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -38.818 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: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -491.596006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.596006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.001187 (E_RNA) where: Base-Base interactions energy: -336.946 where: short stacking energy: -142.145 Base-Backbone interact. energy: -0.035 local terms energy: -155.020218 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -42.531 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: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -486.841957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.841957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.888781 (E_RNA) where: Base-Base interactions energy: -335.123 where: short stacking energy: -143.189 Base-Backbone interact. energy: 0.980 local terms energy: -152.745923 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -39.061 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: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -496.939627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.939627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.221215 (E_RNA) where: Base-Base interactions energy: -349.415 where: short stacking energy: -147.348 Base-Backbone interact. energy: -0.800 local terms energy: -147.006116 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -45.346 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: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -475.038820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.038820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.236229 (E_RNA) where: Base-Base interactions energy: -335.873 where: short stacking energy: -141.063 Base-Backbone interact. energy: -0.077 local terms energy: -139.286497 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -37.206 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: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -455.519122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.519122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.714397 (E_RNA) where: Base-Base interactions energy: -321.195 where: short stacking energy: -125.798 Base-Backbone interact. energy: -1.171 local terms energy: -133.348171 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -30.183 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: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -536.292067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.292067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.502398 (E_RNA) where: Base-Base interactions energy: -378.290 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.223 local terms energy: -157.989587 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -44.793 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: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -555.160892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.160892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.514074 (E_RNA) where: Base-Base interactions energy: -391.882 where: short stacking energy: -159.025 Base-Backbone interact. energy: -2.075 local terms energy: -161.557059 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -40.454 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: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -526.034006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.034006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.285089 (E_RNA) where: Base-Base interactions energy: -365.714 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.128 local terms energy: -160.442364 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -40.990 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: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -513.727737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.727737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.765573 (E_RNA) where: Base-Base interactions energy: -367.236 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.219 local terms energy: -146.310872 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.038 (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: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -501.101326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.101326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.812471 (E_RNA) where: Base-Base interactions energy: -352.055 where: short stacking energy: -133.111 Base-Backbone interact. energy: 0.714 local terms energy: -150.470923 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -32.612 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: 344 Temperature: 1.150000 Total energy: -490.933942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.933942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.242380 (E_RNA) where: Base-Base interactions energy: -338.591 where: short stacking energy: -146.589 Base-Backbone interact. energy: -0.049 local terms energy: -152.601687 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -43.679 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: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -480.398033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.398033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.508351 (E_RNA) where: Base-Base interactions energy: -343.327 where: short stacking energy: -134.633 Base-Backbone interact. energy: -0.865 local terms energy: -136.316369 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -34.468 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: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -472.344984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.344984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.762941 (E_RNA) where: Base-Base interactions energy: -331.980 where: short stacking energy: -136.332 Base-Backbone interact. energy: -0.192 local terms energy: -140.591323 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -37.773 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: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -467.143796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.143796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.321846 (E_RNA) where: Base-Base interactions energy: -345.630 where: short stacking energy: -138.561 Base-Backbone interact. energy: -0.968 local terms energy: -120.723256 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -35.800 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: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -455.423434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.423434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.620253 (E_RNA) where: Base-Base interactions energy: -331.891 where: short stacking energy: -126.534 Base-Backbone interact. energy: -1.440 local terms energy: -122.288769 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -32.498 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: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -545.805288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.805288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.079659 (E_RNA) where: Base-Base interactions energy: -383.639 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.667 local terms energy: -161.773350 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -534.301602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.301602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.468482 (E_RNA) where: Base-Base interactions energy: -375.236 where: short stacking energy: -161.489 Base-Backbone interact. energy: 1.206 local terms energy: -160.438500 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -45.790 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -519.545887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.545887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.808563 (E_RNA) where: Base-Base interactions energy: -369.473 where: short stacking energy: -147.578 Base-Backbone interact. energy: -0.739 local terms energy: -149.596606 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -39.740 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: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -519.280038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.280038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.422780 (E_RNA) where: Base-Base interactions energy: -358.780 where: short stacking energy: -151.048 Base-Backbone interact. energy: 1.847 local terms energy: -162.490395 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -42.887 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: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -502.284792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.284792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.333103 (E_RNA) where: Base-Base interactions energy: -357.708 where: short stacking energy: -154.953 Base-Backbone interact. energy: 0.787 local terms energy: -145.411580 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -42.853 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: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -490.032998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.032998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.449078 (E_RNA) where: Base-Base interactions energy: -341.029 where: short stacking energy: -139.888 Base-Backbone interact. energy: -0.321 local terms energy: -149.099818 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -38.966 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: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -482.464196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.464196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.086047 (E_RNA) where: Base-Base interactions energy: -343.640 where: short stacking energy: -133.998 Base-Backbone interact. energy: -0.324 local terms energy: -139.121407 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -462.674477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.674477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.859968 (E_RNA) where: Base-Base interactions energy: -330.326 where: short stacking energy: -119.622 Base-Backbone interact. energy: -0.144 local terms energy: -132.389994 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -30.367 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: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -484.955043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.955043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.269061 (E_RNA) where: Base-Base interactions energy: -347.555 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.071 local terms energy: -137.642808 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -38.264 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: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -453.299915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.299915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.632198 (E_RNA) where: Base-Base interactions energy: -333.961 where: short stacking energy: -135.504 Base-Backbone interact. energy: -0.019 local terms energy: -119.651841 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -35.492 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: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -549.140362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.140362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.352072 (E_RNA) where: Base-Base interactions energy: -388.194 where: short stacking energy: -164.685 Base-Backbone interact. energy: 1.411 local terms energy: -162.568647 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -47.754 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -539.740119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.740119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.982867 (E_RNA) where: Base-Base interactions energy: -379.494 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.614 local terms energy: -159.875123 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -48.855 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: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -514.986329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.986329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.260911 (E_RNA) where: Base-Base interactions energy: -367.213 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.656 local terms energy: -147.391814 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -42.484 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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -525.577082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.577082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.781421 (E_RNA) where: Base-Base interactions energy: -368.528 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.408 local terms energy: -156.845025 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -42.881 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: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -516.414899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.414899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.537901 (E_RNA) where: Base-Base interactions energy: -359.382 where: short stacking energy: -150.653 Base-Backbone interact. energy: -0.117 local terms energy: -157.038511 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -46.189 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: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -497.962065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.962065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.078390 (E_RNA) where: Base-Base interactions energy: -354.532 where: short stacking energy: -146.165 Base-Backbone interact. energy: -0.128 local terms energy: -143.417877 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -38.162 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: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -488.953276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.953276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.093218 (E_RNA) where: Base-Base interactions energy: -337.665 where: short stacking energy: -138.105 Base-Backbone interact. energy: -0.082 local terms energy: -151.345649 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -35.792 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: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -478.220508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.220508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.451527 (E_RNA) where: Base-Base interactions energy: -343.777 where: short stacking energy: -139.766 Base-Backbone interact. energy: 1.675 local terms energy: -136.348795 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -35.627 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: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -475.461002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.461002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.582245 (E_RNA) where: Base-Base interactions energy: -334.254 where: short stacking energy: -131.064 Base-Backbone interact. energy: -0.194 local terms energy: -141.134277 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -34.187 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: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -440.924597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.924597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.175103 (E_RNA) where: Base-Base interactions energy: -318.740 where: short stacking energy: -132.473 Base-Backbone interact. energy: 0.080 local terms energy: -122.515158 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -29.691 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: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -552.371978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.371978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.637015 (E_RNA) where: Base-Base interactions energy: -395.409 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.200 local terms energy: -157.027802 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -45.903 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: 347 Temperature: 0.950000 Total energy: -539.112258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.112258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.254080 (E_RNA) where: Base-Base interactions energy: -374.724 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.037 local terms energy: -164.492923 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.044 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: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -532.787357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.787357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.949118 (E_RNA) where: Base-Base interactions energy: -382.313 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.028 local terms energy: -150.607808 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -40.634 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: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -516.517883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.517883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.819919 (E_RNA) where: Base-Base interactions energy: -363.400 where: short stacking energy: -155.388 Base-Backbone interact. energy: 1.111 local terms energy: -154.530443 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -42.800 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: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -517.069958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.069958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.195391 (E_RNA) where: Base-Base interactions energy: -367.127 where: short stacking energy: -155.086 Base-Backbone interact. energy: 0.311 local terms energy: -150.379236 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -42.458 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: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -496.610266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.610266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.660575 (E_RNA) where: Base-Base interactions energy: -354.027 where: short stacking energy: -152.201 Base-Backbone interact. energy: -0.160 local terms energy: -142.473609 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -40.715 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -486.466458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.466458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.904041 (E_RNA) where: Base-Base interactions energy: -341.158 where: short stacking energy: -144.527 Base-Backbone interact. energy: -0.697 local terms energy: -145.049107 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -38.337 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: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -477.320632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.320632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.443180 (E_RNA) where: Base-Base interactions energy: -339.473 where: short stacking energy: -136.501 Base-Backbone interact. energy: -1.229 local terms energy: -136.741657 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -33.635 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: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -460.846495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.846495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.160631 (E_RNA) where: Base-Base interactions energy: -342.371 where: short stacking energy: -132.183 Base-Backbone interact. energy: 1.439 local terms energy: -120.228462 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -38.119 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: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -446.707433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.707433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.001681 (E_RNA) where: Base-Base interactions energy: -310.356 where: short stacking energy: -122.919 Base-Backbone interact. energy: -0.628 local terms energy: -136.018429 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -33.220 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: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -550.342934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.342934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.646568 (E_RNA) where: Base-Base interactions energy: -388.565 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.281 local terms energy: -161.801367 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -535.763403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.763403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.007072 (E_RNA) where: Base-Base interactions energy: -374.362 where: short stacking energy: -155.204 Base-Backbone interact. energy: 0.145 local terms energy: -161.790820 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -43.313 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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -526.122635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.122635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.128456 (E_RNA) where: Base-Base interactions energy: -363.597 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.009 local terms energy: -162.522402 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.006 (S_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: 348 Temperature: 1.050000 Total energy: -520.257051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.257051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.376792 (E_RNA) where: Base-Base interactions energy: -369.555 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.051 local terms energy: -150.770724 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -46.111 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: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -531.285964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.285964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.373398 (E_RNA) where: Base-Base interactions energy: -372.459 where: short stacking energy: -160.917 Base-Backbone interact. energy: -1.896 local terms energy: -157.018213 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -44.192 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: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -481.499026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.499026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.064956 (E_RNA) where: Base-Base interactions energy: -347.268 where: short stacking energy: -136.073 Base-Backbone interact. energy: -0.282 local terms energy: -134.515452 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -493.675123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.675123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.923490 (E_RNA) where: Base-Base interactions energy: -351.241 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.046 local terms energy: -142.636493 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -42.915 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: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -455.841346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.841346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.026394 (E_RNA) where: Base-Base interactions energy: -328.902 where: short stacking energy: -131.917 Base-Backbone interact. energy: -0.748 local terms energy: -126.376883 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -31.426 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: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -467.118494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.118494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.414155 (E_RNA) where: Base-Base interactions energy: -332.687 where: short stacking energy: -134.228 Base-Backbone interact. energy: -0.740 local terms energy: -133.987078 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -35.872 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: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -467.085994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.085994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.216129 (E_RNA) where: Base-Base interactions energy: -328.507 where: short stacking energy: -142.339 Base-Backbone interact. energy: -0.202 local terms energy: -138.506971 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -42.383 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: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -544.923540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.923540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.256679 (E_RNA) where: Base-Base interactions energy: -370.863 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.176 local terms energy: -174.217488 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -46.642 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: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -536.474050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.474050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.660175 (E_RNA) where: Base-Base interactions energy: -385.201 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.407 local terms energy: -151.051854 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -43.880 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: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -542.922662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.922662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.077785 (E_RNA) where: Base-Base interactions energy: -372.692 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.071 local terms energy: -170.314788 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -48.794 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: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -519.025665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.025665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.481691 (E_RNA) where: Base-Base interactions energy: -363.670 where: short stacking energy: -147.580 Base-Backbone interact. energy: 2.560 local terms energy: -158.371546 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -506.693033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.693033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.756897 (E_RNA) where: Base-Base interactions energy: -359.541 where: short stacking energy: -153.925 Base-Backbone interact. energy: 0.438 local terms energy: -147.653274 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 0.064 (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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -479.385813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.385813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.104599 (E_RNA) where: Base-Base interactions energy: -329.457 where: short stacking energy: -131.179 Base-Backbone interact. energy: -0.444 local terms energy: -150.204245 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -488.037602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.037602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.454378 (E_RNA) where: Base-Base interactions energy: -344.575 where: short stacking energy: -136.469 Base-Backbone interact. energy: -0.317 local terms energy: -143.562152 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -41.074 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: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -454.531672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.531672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.875406 (E_RNA) where: Base-Base interactions energy: -316.225 where: short stacking energy: -118.769 Base-Backbone interact. energy: -0.390 local terms energy: -138.260782 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -463.649024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.649024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.885832 (E_RNA) where: Base-Base interactions energy: -325.876 where: short stacking energy: -128.942 Base-Backbone interact. energy: -0.126 local terms energy: -137.883650 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -35.807 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -457.560590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.560590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.006342 (E_RNA) where: Base-Base interactions energy: -308.979 where: short stacking energy: -120.415 Base-Backbone interact. energy: -0.271 local terms energy: -148.756065 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -36.085 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: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -541.871802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.871802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.155989 (E_RNA) where: Base-Base interactions energy: -383.447 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.193 local terms energy: -158.515759 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -46.119 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: 350 Temperature: 0.950000 Total energy: -528.631263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.631263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.684758 (E_RNA) where: Base-Base interactions energy: -372.572 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.386 local terms energy: -155.727072 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -531.149004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.149004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.210376 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.212 local terms energy: -151.787460 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -42.584 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: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -514.812117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.812117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.936641 (E_RNA) where: Base-Base interactions energy: -364.974 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.055 local terms energy: -149.907580 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -42.378 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: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -508.332423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.332423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.639675 (E_RNA) where: Base-Base interactions energy: -345.760 where: short stacking energy: -145.020 Base-Backbone interact. energy: -0.038 local terms energy: -162.841775 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -477.093973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.093973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.419777 (E_RNA) where: Base-Base interactions energy: -346.592 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.078 local terms energy: -130.749883 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -462.937995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.937995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.416758 (E_RNA) where: Base-Base interactions energy: -325.943 where: short stacking energy: -122.815 Base-Backbone interact. energy: -0.984 local terms energy: -136.489925 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -27.938 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: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -480.467951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.467951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.959787 (E_RNA) where: Base-Base interactions energy: -347.447 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.114 local terms energy: -133.398768 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -43.037 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: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -478.726274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.726274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.508647 (E_RNA) where: Base-Base interactions energy: -334.242 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.106 local terms energy: -145.161016 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -450.117985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.117985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.412486 (E_RNA) where: Base-Base interactions energy: -323.537 where: short stacking energy: -127.205 Base-Backbone interact. energy: -1.250 local terms energy: -125.625406 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -34.414 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: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -535.803210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.803210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.018164 (E_RNA) where: Base-Base interactions energy: -365.373 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.856 local terms energy: -169.789372 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -45.272 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: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -542.885148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.885148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.099204 (E_RNA) where: Base-Base interactions energy: -373.842 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.013 local terms energy: -169.244655 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -41.595 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: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -518.383783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.383783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.815881 (E_RNA) where: Base-Base interactions energy: -365.892 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.412 local terms energy: -152.510913 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -44.537 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: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -517.350800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.350800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.403680 (E_RNA) where: Base-Base interactions energy: -366.153 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.574 local terms energy: -150.676676 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -489.731635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.731635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.869683 (E_RNA) where: Base-Base interactions energy: -345.683 where: short stacking energy: -148.258 Base-Backbone interact. energy: -1.446 local terms energy: -142.741013 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -43.086 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: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -497.527301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.527301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.725732 (E_RNA) where: Base-Base interactions energy: -356.576 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.771 local terms energy: -140.378991 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -41.214 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: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -475.545850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.545850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.799018 (E_RNA) where: Base-Base interactions energy: -342.054 where: short stacking energy: -142.197 Base-Backbone interact. energy: 1.853 local terms energy: -135.597753 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -36.032 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: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -487.041606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.041606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.201299 (E_RNA) where: Base-Base interactions energy: -349.523 where: short stacking energy: -152.807 Base-Backbone interact. energy: -0.310 local terms energy: -137.368497 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -42.167 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: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -459.444051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.444051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.669636 (E_RNA) where: Base-Base interactions energy: -322.857 where: short stacking energy: -120.966 Base-Backbone interact. energy: 0.367 local terms energy: -137.179968 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -32.284 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: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -444.262062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.262062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.673211 (E_RNA) where: Base-Base interactions energy: -323.184 where: short stacking energy: -119.691 Base-Backbone interact. energy: -0.480 local terms energy: -121.009102 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -27.807 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: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -544.671380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.671380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.902011 (E_RNA) where: Base-Base interactions energy: -381.057 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.778 local terms energy: -163.067698 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -46.386 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: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -538.357297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.357297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.514791 (E_RNA) where: Base-Base interactions energy: -379.316 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.126 local terms energy: -159.072356 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -45.203 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: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -522.333085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.333085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.451800 (E_RNA) where: Base-Base interactions energy: -371.313 where: short stacking energy: -153.351 Base-Backbone interact. energy: 0.778 local terms energy: -151.916626 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -523.238730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.238730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.861002 (E_RNA) where: Base-Base interactions energy: -365.504 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.037 local terms energy: -158.319411 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -48.684 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: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -513.594721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.594721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.832117 (E_RNA) where: Base-Base interactions energy: -365.475 where: short stacking energy: -152.822 Base-Backbone interact. energy: -1.094 local terms energy: -147.263075 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -41.618 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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -501.049571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.049571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.238963 (E_RNA) where: Base-Base interactions energy: -352.758 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.770 local terms energy: -147.711515 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -486.948813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.948813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.311611 (E_RNA) where: Base-Base interactions energy: -347.613 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.181 local terms energy: -139.517488 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -40.809 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: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -474.845841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.845841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.173504 (E_RNA) where: Base-Base interactions energy: -340.788 where: short stacking energy: -132.681 Base-Backbone interact. energy: -1.051 local terms energy: -133.334295 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -35.834 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: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -461.395018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.395018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.709710 (E_RNA) where: Base-Base interactions energy: -327.620 where: short stacking energy: -136.189 Base-Backbone interact. energy: -0.085 local terms energy: -134.004923 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -40.740 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: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -449.200239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.200239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.616825 (E_RNA) where: Base-Base interactions energy: -321.472 where: short stacking energy: -130.120 Base-Backbone interact. energy: -0.163 local terms energy: -127.981802 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -36.296 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: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -546.515191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.515191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.948387 (E_RNA) where: Base-Base interactions energy: -375.209 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.270 local terms energy: -171.469354 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -546.539266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.539266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.812677 (E_RNA) where: Base-Base interactions energy: -389.230 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.136 local terms energy: -157.446459 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -38.937 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -519.066839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.066839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.115294 (E_RNA) where: Base-Base interactions energy: -367.402 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.859 local terms energy: -150.854002 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -42.282 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: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -513.649240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.649240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.782543 (E_RNA) where: Base-Base interactions energy: -368.261 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.234 local terms energy: -145.287251 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -44.788 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: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -492.910708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.910708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.010824 (E_RNA) where: Base-Base interactions energy: -354.738 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.932 local terms energy: -137.340860 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -36.554 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: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -512.418018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.418018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.697135 (E_RNA) where: Base-Base interactions energy: -358.363 where: short stacking energy: -152.399 Base-Backbone interact. energy: 1.338 local terms energy: -155.672231 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -45.344 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: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -476.369586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.369586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.677834 (E_RNA) where: Base-Base interactions energy: -338.472 where: short stacking energy: -140.494 Base-Backbone interact. energy: -0.002 local terms energy: -138.203961 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -36.157 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -478.407341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.407341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.550477 (E_RNA) where: Base-Base interactions energy: -356.377 where: short stacking energy: -144.116 Base-Backbone interact. energy: 0.437 local terms energy: -122.610327 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -33.505 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: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -448.202261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.202261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.476686 (E_RNA) where: Base-Base interactions energy: -317.836 where: short stacking energy: -117.622 Base-Backbone interact. energy: 0.956 local terms energy: -131.596350 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -34.723 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: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -461.554307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.554307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.802353 (E_RNA) where: Base-Base interactions energy: -329.107 where: short stacking energy: -123.173 Base-Backbone interact. energy: -0.195 local terms energy: -132.500603 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -32.682 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: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -538.708791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.708791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.767185 (E_RNA) where: Base-Base interactions energy: -373.028 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.002 local terms energy: -165.736891 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.096 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: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -544.355273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.355273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.714927 (E_RNA) where: Base-Base interactions energy: -383.630 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.181 local terms energy: -160.904010 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -47.613 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: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -535.247157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.247157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.454369 (E_RNA) where: Base-Base interactions energy: -377.448 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.050 local terms energy: -157.956749 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -47.582 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: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -535.575843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.575843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.675395 (E_RNA) where: Base-Base interactions energy: -374.344 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.079 local terms energy: -161.252806 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -47.907 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: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -521.763576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.763576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.880970 (E_RNA) where: Base-Base interactions energy: -369.824 where: short stacking energy: -151.219 Base-Backbone interact. energy: 2.296 local terms energy: -155.352482 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -485.501728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.501728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.650737 (E_RNA) where: Base-Base interactions energy: -339.666 where: short stacking energy: -135.108 Base-Backbone interact. energy: -0.215 local terms energy: -145.769498 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -33.960 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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -479.825573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.825573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.531660 (E_RNA) where: Base-Base interactions energy: -349.895 where: short stacking energy: -139.053 Base-Backbone interact. energy: -0.541 local terms energy: -130.095709 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -37.360 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: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -471.385827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.385827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.806547 (E_RNA) where: Base-Base interactions energy: -334.281 where: short stacking energy: -140.116 Base-Backbone interact. energy: -0.536 local terms energy: -136.989526 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -47.055 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: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -461.138023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.138023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.505083 (E_RNA) where: Base-Base interactions energy: -330.767 where: short stacking energy: -134.188 Base-Backbone interact. energy: 0.857 local terms energy: -131.594693 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -33.932 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: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -449.514970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.514970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.766803 (E_RNA) where: Base-Base interactions energy: -326.229 where: short stacking energy: -129.356 Base-Backbone interact. energy: -0.527 local terms energy: -123.011033 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -34.772 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: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -550.215641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.235829 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.204 local terms energy: -162.781202 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -45.798 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: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -537.541119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.541119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.616110 (E_RNA) where: Base-Base interactions energy: -384.185 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.941 local terms energy: -152.490681 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -46.625 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -530.185573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.185573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.290149 (E_RNA) where: Base-Base interactions energy: -382.278 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.006 local terms energy: -148.005658 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -508.015682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.015682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.208690 (E_RNA) where: Base-Base interactions energy: -357.589 where: short stacking energy: -142.151 Base-Backbone interact. energy: -0.110 local terms energy: -150.510019 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -511.416445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.416445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.113749 (E_RNA) where: Base-Base interactions energy: -365.721 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.131 local terms energy: -146.261478 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -491.060157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.060157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.214006 (E_RNA) where: Base-Base interactions energy: -352.191 where: short stacking energy: -143.066 Base-Backbone interact. energy: -0.477 local terms energy: -138.546561 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -41.299 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: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -480.059645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.059645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.478021 (E_RNA) where: Base-Base interactions energy: -342.388 where: short stacking energy: -141.213 Base-Backbone interact. energy: 0.029 local terms energy: -138.119588 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -468.146548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.146548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.304227 (E_RNA) where: Base-Base interactions energy: -332.857 where: short stacking energy: -131.724 Base-Backbone interact. energy: -0.449 local terms energy: -134.998349 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -38.574 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: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -458.330089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.330089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.834382 (E_RNA) where: Base-Base interactions energy: -328.644 where: short stacking energy: -136.487 Base-Backbone interact. energy: -0.057 local terms energy: -130.133759 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -469.234339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.234339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.382697 (E_RNA) where: Base-Base interactions energy: -335.469 where: short stacking energy: -135.431 Base-Backbone interact. energy: 0.171 local terms energy: -134.085139 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -38.729 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -558.724642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.724642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.808065 (E_RNA) where: Base-Base interactions energy: -385.202 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.017 local terms energy: -173.589373 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.083 (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: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -538.755593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.755593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.997381 (E_RNA) where: Base-Base interactions energy: -378.535 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.130 local terms energy: -160.332187 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -46.321 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: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -546.390381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.390381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.758012 (E_RNA) where: Base-Base interactions energy: -380.581 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.191 local terms energy: -165.986031 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -47.418 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: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -525.740267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.740267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.922232 (E_RNA) where: Base-Base interactions energy: -369.503 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.391 local terms energy: -156.029049 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -43.894 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: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -519.728976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.728976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.436042 (E_RNA) where: Base-Base interactions energy: -366.486 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.802 local terms energy: -153.147907 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -506.759547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.759547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.944760 (E_RNA) where: Base-Base interactions energy: -356.848 where: short stacking energy: -152.773 Base-Backbone interact. energy: 0.521 local terms energy: -150.617916 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -43.800 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: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -482.615428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.615428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.751001 (E_RNA) where: Base-Base interactions energy: -341.924 where: short stacking energy: -136.662 Base-Backbone interact. energy: -0.236 local terms energy: -140.591765 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -33.999 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: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -483.292941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.292941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.386577 (E_RNA) where: Base-Base interactions energy: -338.133 where: short stacking energy: -137.649 Base-Backbone interact. energy: -0.190 local terms energy: -145.063732 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -37.667 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -469.684958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.684958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.310519 (E_RNA) where: Base-Base interactions energy: -337.950 where: short stacking energy: -144.472 Base-Backbone interact. energy: 2.559 local terms energy: -134.919371 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -459.448071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.448071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.563590 (E_RNA) where: Base-Base interactions energy: -340.584 where: short stacking energy: -138.781 Base-Backbone interact. energy: 1.688 local terms energy: -120.667860 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -34.297 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: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -557.783093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.783093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.963697 (E_RNA) where: Base-Base interactions energy: -384.110 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.102 local terms energy: -173.752537 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -47.276 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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -525.092015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.092015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.226658 (E_RNA) where: Base-Base interactions energy: -369.725 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.002 local terms energy: -155.499945 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -45.986 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: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -533.731990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.731990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.789786 (E_RNA) where: Base-Base interactions energy: -379.564 where: short stacking energy: -170.021 Base-Backbone interact. energy: -0.739 local terms energy: -153.486823 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -45.487 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: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -522.662023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.662023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.930020 (E_RNA) where: Base-Base interactions energy: -374.353 where: short stacking energy: -161.078 Base-Backbone interact. energy: -1.362 local terms energy: -147.215929 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -40.730 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: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -512.434702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.434702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.578303 (E_RNA) where: Base-Base interactions energy: -365.873 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.758 local terms energy: -145.946468 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -38.300 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: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -485.532215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.532215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.848576 (E_RNA) where: Base-Base interactions energy: -353.590 where: short stacking energy: -136.608 Base-Backbone interact. energy: -0.789 local terms energy: -131.469690 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -36.959 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: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -492.887924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.887924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.022514 (E_RNA) where: Base-Base interactions energy: -345.567 where: short stacking energy: -145.881 Base-Backbone interact. energy: -1.543 local terms energy: -145.912462 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -39.869 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: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -478.226362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.226362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.590604 (E_RNA) where: Base-Base interactions energy: -343.019 where: short stacking energy: -131.516 Base-Backbone interact. energy: -0.614 local terms energy: -134.956767 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -31.762 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: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -456.273662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.273662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.448405 (E_RNA) where: Base-Base interactions energy: -326.037 where: short stacking energy: -136.505 Base-Backbone interact. energy: 0.648 local terms energy: -133.059261 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -35.112 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: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -446.721646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.721646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.208320 (E_RNA) where: Base-Base interactions energy: -314.418 where: short stacking energy: -116.511 Base-Backbone interact. energy: -0.228 local terms energy: -132.561374 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -33.848 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: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -560.430570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.430570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.532683 (E_RNA) where: Base-Base interactions energy: -394.488 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.036 local terms energy: -166.008662 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -46.665 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -531.195414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.195414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.589040 (E_RNA) where: Base-Base interactions energy: -360.523 where: short stacking energy: -148.676 Base-Backbone interact. energy: -0.351 local terms energy: -170.715816 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -531.493010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.493010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.649619 (E_RNA) where: Base-Base interactions energy: -377.137 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.177 local terms energy: -154.335793 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -45.560 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: 358 Temperature: 1.050000 Total energy: -514.093796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.093796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.306476 (E_RNA) where: Base-Base interactions energy: -372.386 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.004 local terms energy: -141.916182 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -41.152 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: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -502.084161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.084161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.514634 (E_RNA) where: Base-Base interactions energy: -351.358 where: short stacking energy: -150.887 Base-Backbone interact. energy: -0.221 local terms energy: -150.935309 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -509.430583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.430583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.998572 (E_RNA) where: Base-Base interactions energy: -360.163 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.311 local terms energy: -149.525393 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -43.190 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -476.335146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.335146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.825713 (E_RNA) where: Base-Base interactions energy: -342.194 where: short stacking energy: -136.795 Base-Backbone interact. energy: -1.210 local terms energy: -133.421349 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -484.851860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.851860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.293029 (E_RNA) where: Base-Base interactions energy: -345.498 where: short stacking energy: -148.030 Base-Backbone interact. energy: 0.294 local terms energy: -140.088743 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -39.871 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: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -457.379251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.379251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.662710 (E_RNA) where: Base-Base interactions energy: -330.507 where: short stacking energy: -132.836 Base-Backbone interact. energy: -0.882 local terms energy: -126.273779 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -30.555 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: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -439.995441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.995441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.120489 (E_RNA) where: Base-Base interactions energy: -314.421 where: short stacking energy: -125.468 Base-Backbone interact. energy: -0.347 local terms energy: -125.352571 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -30.009 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: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -545.548571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.548571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.764115 (E_RNA) where: Base-Base interactions energy: -378.140 where: short stacking energy: -172.858 Base-Backbone interact. energy: -0.023 local terms energy: -167.600992 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -49.414 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: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -534.134756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.134756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.373847 (E_RNA) where: Base-Base interactions energy: -374.638 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.376 local terms energy: -159.360206 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -40.255 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -507.694996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.694996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.018193 (E_RNA) where: Base-Base interactions energy: -343.895 where: short stacking energy: -135.710 Base-Backbone interact. energy: -0.066 local terms energy: -164.057362 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -44.283 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: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -513.206316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.206316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.505036 (E_RNA) where: Base-Base interactions energy: -358.200 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.211 local terms energy: -155.094408 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -41.475 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: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -510.341789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.341789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.634778 (E_RNA) where: Base-Base interactions energy: -359.387 where: short stacking energy: -150.787 Base-Backbone interact. energy: 0.570 local terms energy: -151.817368 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -42.245 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: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -501.282734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.282734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.454890 (E_RNA) where: Base-Base interactions energy: -357.696 where: short stacking energy: -138.666 Base-Backbone interact. energy: -0.397 local terms energy: -143.361169 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -39.247 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: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -487.692930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.692930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.086937 (E_RNA) where: Base-Base interactions energy: -339.548 where: short stacking energy: -132.871 Base-Backbone interact. energy: -1.336 local terms energy: -147.203038 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -479.052325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.052325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.388905 (E_RNA) where: Base-Base interactions energy: -339.284 where: short stacking energy: -126.908 Base-Backbone interact. energy: -0.330 local terms energy: -139.774146 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -468.268655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.268655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.692685 (E_RNA) where: Base-Base interactions energy: -332.554 where: short stacking energy: -135.372 Base-Backbone interact. energy: -0.314 local terms energy: -135.825154 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -36.404 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: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -449.750434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.750434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.163902 (E_RNA) where: Base-Base interactions energy: -323.609 where: short stacking energy: -127.616 Base-Backbone interact. energy: -0.783 local terms energy: -125.772317 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -546.121806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.121806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.386637 (E_RNA) where: Base-Base interactions energy: -382.500 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.076 local terms energy: -163.810642 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -43.443 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: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -528.910263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.910263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.041779 (E_RNA) where: Base-Base interactions energy: -371.432 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.871 local terms energy: -156.739130 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -533.877401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.877401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.058353 (E_RNA) where: Base-Base interactions energy: -370.483 where: short stacking energy: -153.729 Base-Backbone interact. energy: -0.333 local terms energy: -163.242256 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -44.463 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: 360 Temperature: 1.050000 Total energy: -504.635700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.635700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.954523 (E_RNA) where: Base-Base interactions energy: -352.317 where: short stacking energy: -146.388 Base-Backbone interact. energy: -0.128 local terms energy: -152.509158 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -43.361 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: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -512.298765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.298765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.672436 (E_RNA) where: Base-Base interactions energy: -358.513 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.003 local terms energy: -154.156227 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -500.187905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.187905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.315044 (E_RNA) where: Base-Base interactions energy: -356.670 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.112 local terms energy: -143.532517 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -491.110464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.110464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.258780 (E_RNA) where: Base-Base interactions energy: -356.741 where: short stacking energy: -149.034 Base-Backbone interact. energy: -0.198 local terms energy: -134.320077 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -41.745 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: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -473.606482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.606482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.653655 (E_RNA) where: Base-Base interactions energy: -342.111 where: short stacking energy: -143.878 Base-Backbone interact. energy: 0.851 local terms energy: -132.394207 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -38.774 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: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -455.364078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.364078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.648599 (E_RNA) where: Base-Base interactions energy: -326.018 where: short stacking energy: -129.240 Base-Backbone interact. energy: -0.317 local terms energy: -129.314227 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -32.765 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: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -460.664510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.664510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.338409 (E_RNA) where: Base-Base interactions energy: -323.955 where: short stacking energy: -135.133 Base-Backbone interact. energy: -0.910 local terms energy: -136.473722 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -38.270 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: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -545.272980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.272980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.697794 (E_RNA) where: Base-Base interactions energy: -383.023 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.100 local terms energy: -162.574366 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -46.318 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: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -548.663265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.663265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.847322 (E_RNA) where: Base-Base interactions energy: -382.856 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.014 local terms energy: -165.978044 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -49.342 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: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -513.905414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.905414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.171275 (E_RNA) where: Base-Base interactions energy: -351.396 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.630 local terms energy: -162.145243 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -43.198 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: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -514.741183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.741183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.843998 (E_RNA) where: Base-Base interactions energy: -373.372 where: short stacking energy: -162.834 Base-Backbone interact. energy: 2.215 local terms energy: -143.687193 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -48.740 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: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -508.586348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.586348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.789053 (E_RNA) where: Base-Base interactions energy: -360.555 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.752 local terms energy: -147.482090 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -484.428154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.428154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.651025 (E_RNA) where: Base-Base interactions energy: -342.140 where: short stacking energy: -131.586 Base-Backbone interact. energy: -0.326 local terms energy: -142.185111 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -37.083 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: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -471.605931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.605931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.307947 (E_RNA) where: Base-Base interactions energy: -338.952 where: short stacking energy: -133.026 Base-Backbone interact. energy: -0.015 local terms energy: -133.340907 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -481.793464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.793464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.351036 (E_RNA) where: Base-Base interactions energy: -343.447 where: short stacking energy: -131.115 Base-Backbone interact. energy: -0.553 local terms energy: -138.350983 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -33.326 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: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -461.791033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.791033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.981319 (E_RNA) where: Base-Base interactions energy: -335.637 where: short stacking energy: -133.024 Base-Backbone interact. energy: -0.120 local terms energy: -126.224765 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -36.058 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: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -444.043480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.043480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.413514 (E_RNA) where: Base-Base interactions energy: -315.643 where: short stacking energy: -126.620 Base-Backbone interact. energy: -0.755 local terms energy: -128.015787 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -37.701 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: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -547.322985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.322985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.485970 (E_RNA) where: Base-Base interactions energy: -383.710 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.497 local terms energy: -163.278898 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -45.531 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: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -543.669070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.669070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.759995 (E_RNA) where: Base-Base interactions energy: -378.888 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.303 local terms energy: -164.569177 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -42.933 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: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -534.303428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.303428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.576987 (E_RNA) where: Base-Base interactions energy: -365.716 where: short stacking energy: -154.985 Base-Backbone interact. energy: -0.230 local terms energy: -168.631731 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -523.567628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.567628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.774228 (E_RNA) where: Base-Base interactions energy: -364.462 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.058 local terms energy: -159.254920 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -44.622 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: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -497.356216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.356216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.626730 (E_RNA) where: Base-Base interactions energy: -345.459 where: short stacking energy: -141.000 Base-Backbone interact. energy: -0.197 local terms energy: -151.970811 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -41.711 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: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -482.774830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.774830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.270833 (E_RNA) where: Base-Base interactions energy: -341.136 where: short stacking energy: -139.976 Base-Backbone interact. energy: -0.336 local terms energy: -141.798853 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -35.195 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -479.511547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.511547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.975646 (E_RNA) where: Base-Base interactions energy: -346.625 where: short stacking energy: -142.175 Base-Backbone interact. energy: -0.324 local terms energy: -133.027144 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -39.893 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: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -480.174798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.174798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.852687 (E_RNA) where: Base-Base interactions energy: -337.991 where: short stacking energy: -139.811 Base-Backbone interact. energy: -0.714 local terms energy: -142.147840 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -456.042770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.042770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.103841 (E_RNA) where: Base-Base interactions energy: -323.781 where: short stacking energy: -126.068 Base-Backbone interact. energy: -0.207 local terms energy: -133.116258 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -37.964 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: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -473.313534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.313534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.746409 (E_RNA) where: Base-Base interactions energy: -337.864 where: short stacking energy: -146.713 Base-Backbone interact. energy: -0.960 local terms energy: -134.923204 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -42.627 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: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -550.646614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.646614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.865311 (E_RNA) where: Base-Base interactions energy: -382.640 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.076 local terms energy: -168.149175 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -46.170 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: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -551.533175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.533175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.659528 (E_RNA) where: Base-Base interactions energy: -387.839 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.456 local terms energy: -163.364798 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -46.783 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: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -526.973212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.973212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.077181 (E_RNA) where: Base-Base interactions energy: -363.878 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.323 local terms energy: -162.876335 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -521.698167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.698167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.259921 (E_RNA) where: Base-Base interactions energy: -367.131 where: short stacking energy: -149.141 Base-Backbone interact. energy: -0.427 local terms energy: -154.701607 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -43.653 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: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -512.204880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.204880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.728625 (E_RNA) where: Base-Base interactions energy: -350.093 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.040 local terms energy: -162.595235 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -482.069094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.069094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.431996 (E_RNA) where: Base-Base interactions energy: -328.845 where: short stacking energy: -132.603 Base-Backbone interact. energy: -0.391 local terms energy: -153.196547 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -492.220290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.220290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.613514 (E_RNA) where: Base-Base interactions energy: -338.622 where: short stacking energy: -140.134 Base-Backbone interact. energy: 0.828 local terms energy: -154.819817 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -472.981590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.981590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.305029 (E_RNA) where: Base-Base interactions energy: -345.972 where: short stacking energy: -144.753 Base-Backbone interact. energy: -0.010 local terms energy: -127.322690 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -36.147 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: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -480.733953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.733953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.746134 (E_RNA) where: Base-Base interactions energy: -347.147 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.336 local terms energy: -134.263302 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -451.625970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.625970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.407792 (E_RNA) where: Base-Base interactions energy: -316.527 where: short stacking energy: -117.112 Base-Backbone interact. energy: 0.021 local terms energy: -135.902197 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -556.315729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.315729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.423689 (E_RNA) where: Base-Base interactions energy: -391.510 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.045 local terms energy: -164.869291 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -46.161 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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -547.167510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.167510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.403535 (E_RNA) where: Base-Base interactions energy: -379.521 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.434 local terms energy: -167.448395 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -46.040 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: 364 Temperature: 1.000000 Total energy: -533.457895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.457895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.666849 (E_RNA) where: Base-Base interactions energy: -370.603 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.047 local terms energy: -163.016837 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -45.463 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: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -519.486921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.486921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.691237 (E_RNA) where: Base-Base interactions energy: -362.426 where: short stacking energy: -158.848 Base-Backbone interact. energy: 0.305 local terms energy: -157.570188 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -45.249 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: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -511.436786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.436786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.566733 (E_RNA) where: Base-Base interactions energy: -365.506 where: short stacking energy: -144.643 Base-Backbone interact. energy: -0.277 local terms energy: -145.783691 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -42.262 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: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -511.166206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.166206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.531918 (E_RNA) where: Base-Base interactions energy: -357.430 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.021 local terms energy: -154.081408 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -44.763 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: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -478.946020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.946020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.360891 (E_RNA) where: Base-Base interactions energy: -331.275 where: short stacking energy: -137.197 Base-Backbone interact. energy: -0.149 local terms energy: -147.936854 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -469.525048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.525048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.079970 (E_RNA) where: Base-Base interactions energy: -330.234 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.088 local terms energy: -139.758397 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -36.492 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: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -471.549650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.549650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.817620 (E_RNA) where: Base-Base interactions energy: -333.177 where: short stacking energy: -137.719 Base-Backbone interact. energy: 0.606 local terms energy: -139.246277 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -42.858 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: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -461.082019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.082019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.178897 (E_RNA) where: Base-Base interactions energy: -346.631 where: short stacking energy: -136.493 Base-Backbone interact. energy: -0.259 local terms energy: -114.288730 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -10.587 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -36.255 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: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -562.099583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.099583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.344029 (E_RNA) where: Base-Base interactions energy: -391.168 where: short stacking energy: -174.202 Base-Backbone interact. energy: -0.188 local terms energy: -170.987481 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -46.533 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: 365 Temperature: 0.950000 Total energy: -534.428358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.428358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.637096 (E_RNA) where: Base-Base interactions energy: -376.000 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.099 local terms energy: -158.538371 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -46.356 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -521.351377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.351377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.405534 (E_RNA) where: Base-Base interactions energy: -372.474 where: short stacking energy: -153.462 Base-Backbone interact. energy: -0.782 local terms energy: -148.149517 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -519.675089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.675089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.360607 (E_RNA) where: Base-Base interactions energy: -355.217 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.499 local terms energy: -164.644491 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -503.266060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.266060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.560753 (E_RNA) where: Base-Base interactions energy: -349.087 where: short stacking energy: -142.961 Base-Backbone interact. energy: 0.166 local terms energy: -154.639057 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -41.897 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: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -495.029649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.029649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.244642 (E_RNA) where: Base-Base interactions energy: -356.694 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.877 local terms energy: -137.673657 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -485.221296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.221296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.381343 (E_RNA) where: Base-Base interactions energy: -336.706 where: short stacking energy: -138.548 Base-Backbone interact. energy: -0.293 local terms energy: -148.381920 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -39.365 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: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -464.193813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.193813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.504106 (E_RNA) where: Base-Base interactions energy: -340.021 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.067 local terms energy: -124.416725 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -33.619 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: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -472.069935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.069935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.569262 (E_RNA) where: Base-Base interactions energy: -336.429 where: short stacking energy: -128.158 Base-Backbone interact. energy: -0.107 local terms energy: -136.033295 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -37.025 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: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -451.783737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.783737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.134673 (E_RNA) where: Base-Base interactions energy: -320.302 where: short stacking energy: -129.629 Base-Backbone interact. energy: 0.331 local terms energy: -133.164329 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -566.138868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.138868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.208246 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.317 local terms energy: -168.292291 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -526.737093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.737093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.913367 (E_RNA) where: Base-Base interactions energy: -371.631 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.046 local terms energy: -155.236412 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -41.445 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: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -512.401315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.401315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.588459 (E_RNA) where: Base-Base interactions energy: -362.441 where: short stacking energy: -153.016 Base-Backbone interact. energy: -0.789 local terms energy: -149.357729 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -40.907 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: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -514.847064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.847064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.054928 (E_RNA) where: Base-Base interactions energy: -360.911 where: short stacking energy: -142.149 Base-Backbone interact. energy: -0.072 local terms energy: -154.071008 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -498.018825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.018825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.328348 (E_RNA) where: Base-Base interactions energy: -351.307 where: short stacking energy: -145.947 Base-Backbone interact. energy: -0.755 local terms energy: -146.266004 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -40.468 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: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -494.834998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.834998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.824768 (E_RNA) where: Base-Base interactions energy: -356.347 where: short stacking energy: -146.740 Base-Backbone interact. energy: -0.077 local terms energy: -139.400848 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -473.782014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.782014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.125447 (E_RNA) where: Base-Base interactions energy: -324.856 where: short stacking energy: -131.024 Base-Backbone interact. energy: -0.317 local terms energy: -148.951931 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -474.698295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.698295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.912580 (E_RNA) where: Base-Base interactions energy: -336.882 where: short stacking energy: -132.894 Base-Backbone interact. energy: -0.114 local terms energy: -137.916352 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -36.624 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: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -463.939887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.939887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.250645 (E_RNA) where: Base-Base interactions energy: -335.331 where: short stacking energy: -130.841 Base-Backbone interact. energy: 1.422 local terms energy: -130.342446 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -459.397952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.397952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.638253 (E_RNA) where: Base-Base interactions energy: -338.955 where: short stacking energy: -135.187 Base-Backbone interact. energy: -0.098 local terms energy: -120.585457 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -38.289 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: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -549.026068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.026068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.401198 (E_RNA) where: Base-Base interactions energy: -377.945 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.338 local terms energy: -171.117795 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -527.024151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.024151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.089008 (E_RNA) where: Base-Base interactions energy: -361.135 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.201 local terms energy: -165.753461 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -42.535 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: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -523.811177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.811177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.946475 (E_RNA) where: Base-Base interactions energy: -375.449 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.071 local terms energy: -148.426474 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -46.880 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -519.095983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.095983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.406117 (E_RNA) where: Base-Base interactions energy: -362.435 where: short stacking energy: -159.321 Base-Backbone interact. energy: 0.066 local terms energy: -157.037546 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -42.970 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: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -530.143307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.143307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.212167 (E_RNA) where: Base-Base interactions energy: -371.970 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.019 local terms energy: -158.223656 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -481.277135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.277135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.847600 (E_RNA) where: Base-Base interactions energy: -344.790 where: short stacking energy: -147.875 Base-Backbone interact. energy: 1.922 local terms energy: -138.979415 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -41.222 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: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -485.298550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.298550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.744660 (E_RNA) where: Base-Base interactions energy: -352.496 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.280 local terms energy: -132.968510 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -40.166 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: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -473.320358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.320358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.581542 (E_RNA) where: Base-Base interactions energy: -331.391 where: short stacking energy: -130.578 Base-Backbone interact. energy: 0.433 local terms energy: -142.623472 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -470.462076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.462076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.833839 (E_RNA) where: Base-Base interactions energy: -330.560 where: short stacking energy: -135.389 Base-Backbone interact. energy: -0.136 local terms energy: -140.138053 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -448.046932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.046932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.596689 (E_RNA) where: Base-Base interactions energy: -321.034 where: short stacking energy: -130.089 Base-Backbone interact. energy: 1.080 local terms energy: -128.641860 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -35.054 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: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -537.931286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.931286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.071016 (E_RNA) where: Base-Base interactions energy: -381.147 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.780 local terms energy: -156.144021 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -45.259 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: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -550.419907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.419907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.497631 (E_RNA) where: Base-Base interactions energy: -388.615 where: short stacking energy: -166.610 Base-Backbone interact. energy: -2.907 local terms energy: -158.976536 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -520.035796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.035796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.351915 (E_RNA) where: Base-Base interactions energy: -366.714 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.015 local terms energy: -153.622226 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -41.878 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -517.560265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.560265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.995073 (E_RNA) where: Base-Base interactions energy: -363.449 where: short stacking energy: -153.076 Base-Backbone interact. energy: 0.314 local terms energy: -154.859992 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -44.730 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: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -529.453741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.453741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.677166 (E_RNA) where: Base-Base interactions energy: -371.441 where: short stacking energy: -158.558 Base-Backbone interact. energy: 3.057 local terms energy: -161.293569 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -47.454 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: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -496.526170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.526170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.746623 (E_RNA) where: Base-Base interactions energy: -342.152 where: short stacking energy: -142.218 Base-Backbone interact. energy: -1.070 local terms energy: -153.524011 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -36.120 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: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -488.366485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.366485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.751162 (E_RNA) where: Base-Base interactions energy: -350.963 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.181 local terms energy: -137.607044 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -44.167 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: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -462.506987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.506987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.929859 (E_RNA) where: Base-Base interactions energy: -331.367 where: short stacking energy: -130.206 Base-Backbone interact. energy: -0.354 local terms energy: -131.209050 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -464.962550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.962550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.090421 (E_RNA) where: Base-Base interactions energy: -328.191 where: short stacking energy: -130.003 Base-Backbone interact. energy: 0.196 local terms energy: -137.096091 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -39.120 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: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -461.019014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.019014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.125071 (E_RNA) where: Base-Base interactions energy: -308.736 where: short stacking energy: -121.994 Base-Backbone interact. energy: -0.012 local terms energy: -152.377497 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -39.944 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: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -546.578638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.578638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.720171 (E_RNA) where: Base-Base interactions energy: -375.099 where: short stacking energy: -167.612 Base-Backbone interact. energy: -1.080 local terms energy: -170.541849 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -45.947 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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -536.461442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.461442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.522177 (E_RNA) where: Base-Base interactions energy: -379.708 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.110 local terms energy: -156.704196 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -48.156 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: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -541.170993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.170993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.471529 (E_RNA) where: Base-Base interactions energy: -386.653 where: short stacking energy: -175.805 Base-Backbone interact. energy: -0.210 local terms energy: -154.608355 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -49.721 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: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -516.129669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.129669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.306771 (E_RNA) where: Base-Base interactions energy: -368.313 where: short stacking energy: -159.157 Base-Backbone interact. energy: 0.398 local terms energy: -148.391816 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -45.085 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: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -520.118985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.118985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.239865 (E_RNA) where: Base-Base interactions energy: -366.039 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.003 local terms energy: -154.198354 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -45.920 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: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -493.842908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.842908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.986553 (E_RNA) where: Base-Base interactions energy: -355.695 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.753 local terms energy: -137.538385 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -36.121 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: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -490.049705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.049705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.104665 (E_RNA) where: Base-Base interactions energy: -345.725 where: short stacking energy: -141.473 Base-Backbone interact. energy: -0.829 local terms energy: -143.550632 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.055 (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: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -479.896210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.896210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.357537 (E_RNA) where: Base-Base interactions energy: -350.827 where: short stacking energy: -145.918 Base-Backbone interact. energy: -0.067 local terms energy: -129.463862 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -37.625 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: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -468.740023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.740023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.486005 (E_RNA) where: Base-Base interactions energy: -329.630 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.794 local terms energy: -139.062221 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -39.986 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: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -446.711021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.711021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.069732 (E_RNA) where: Base-Base interactions energy: -317.361 where: short stacking energy: -126.595 Base-Backbone interact. energy: -1.019 local terms energy: -128.690459 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -36.716 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: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -544.722321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.722321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.638636 (E_RNA) where: Base-Base interactions energy: -378.531 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.258 local terms energy: -166.850280 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -537.491396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.491396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.930037 (E_RNA) where: Base-Base interactions energy: -370.401 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.586 local terms energy: -166.943219 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -42.051 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: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -531.134473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.134473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.291352 (E_RNA) where: Base-Base interactions energy: -383.916 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.088 local terms energy: -147.287304 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.173 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: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -524.943940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.943940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.617615 (E_RNA) where: Base-Base interactions energy: -368.471 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.017 local terms energy: -157.129342 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -510.097994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.097994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.382705 (E_RNA) where: Base-Base interactions energy: -357.994 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.482 local terms energy: -151.906794 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -40.538 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: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -489.569142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.569142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.914736 (E_RNA) where: Base-Base interactions energy: -349.659 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.956 local terms energy: -139.300394 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -39.153 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: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -494.006841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.006841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.766278 (E_RNA) where: Base-Base interactions energy: -366.922 where: short stacking energy: -150.197 Base-Backbone interact. energy: -0.684 local terms energy: -127.160420 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -42.390 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: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -481.097868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.097868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.358259 (E_RNA) where: Base-Base interactions energy: -340.054 where: short stacking energy: -134.173 Base-Backbone interact. energy: -0.290 local terms energy: -141.014516 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -32.010 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: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -467.464903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.464903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.835919 (E_RNA) where: Base-Base interactions energy: -337.778 where: short stacking energy: -137.109 Base-Backbone interact. energy: -0.070 local terms energy: -129.988762 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -33.056 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: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -439.947087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.947087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.794798 (E_RNA) where: Base-Base interactions energy: -313.183 where: short stacking energy: -119.215 Base-Backbone interact. energy: -0.059 local terms energy: -127.552750 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -32.798 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: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -543.992524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.992524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.314726 (E_RNA) where: Base-Base interactions energy: -378.221 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.063 local terms energy: -166.031050 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -47.288 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -539.924503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.924503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.017938 (E_RNA) where: Base-Base interactions energy: -379.247 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.393 local terms energy: -160.378116 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -47.419 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: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -537.062396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.062396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.348585 (E_RNA) where: Base-Base interactions energy: -382.077 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.307 local terms energy: -154.964667 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.692 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: 371 Temperature: 1.050000 Total energy: -509.245135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.245135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.476237 (E_RNA) where: Base-Base interactions energy: -355.640 where: short stacking energy: -147.485 Base-Backbone interact. energy: -0.073 local terms energy: -153.763802 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -44.496 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -506.062165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.062165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.238445 (E_RNA) where: Base-Base interactions energy: -356.175 where: short stacking energy: -151.241 Base-Backbone interact. energy: -0.257 local terms energy: -149.805854 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -498.057741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.057741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.673278 (E_RNA) where: Base-Base interactions energy: -343.164 where: short stacking energy: -147.998 Base-Backbone interact. energy: -0.092 local terms energy: -155.417556 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -481.450358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.450358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.884510 (E_RNA) where: Base-Base interactions energy: -345.393 where: short stacking energy: -142.386 Base-Backbone interact. energy: -0.626 local terms energy: -135.865859 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -38.179 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: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -475.059309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.059309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.218935 (E_RNA) where: Base-Base interactions energy: -331.919 where: short stacking energy: -131.680 Base-Backbone interact. energy: -0.710 local terms energy: -142.589738 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -34.052 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: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -462.919073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.919073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.139469 (E_RNA) where: Base-Base interactions energy: -328.615 where: short stacking energy: -127.440 Base-Backbone interact. energy: -0.016 local terms energy: -134.508650 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -36.659 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: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -457.848200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.848200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.100856 (E_RNA) where: Base-Base interactions energy: -325.512 where: short stacking energy: -128.233 Base-Backbone interact. energy: -0.103 local terms energy: -132.485967 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -34.238 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: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -544.189021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.189021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.295536 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.510 local terms energy: -171.982340 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -44.660 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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -542.387871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.387871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.640787 (E_RNA) where: Base-Base interactions energy: -379.132 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.017 local terms energy: -163.491272 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -46.790 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: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -541.693505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.693505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.993364 (E_RNA) where: Base-Base interactions energy: -371.944 where: short stacking energy: -163.120 Base-Backbone interact. energy: 0.341 local terms energy: -170.390992 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -45.993 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: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -524.259819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.259819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.427101 (E_RNA) where: Base-Base interactions energy: -375.046 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.278 local terms energy: -149.103305 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -44.411 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: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -516.058881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.058881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.422997 (E_RNA) where: Base-Base interactions energy: -367.392 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.179 local terms energy: -148.852182 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -45.178 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: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -487.551924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.551924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.610400 (E_RNA) where: Base-Base interactions energy: -339.941 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.448 local terms energy: -147.221145 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -43.890 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: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -490.387386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.387386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.723137 (E_RNA) where: Base-Base interactions energy: -360.397 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.241 local terms energy: -130.084952 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -468.040141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.040141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.511970 (E_RNA) where: Base-Base interactions energy: -323.852 where: short stacking energy: -116.280 Base-Backbone interact. energy: -1.496 local terms energy: -143.163920 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -32.280 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: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -479.786272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.786272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.037283 (E_RNA) where: Base-Base interactions energy: -344.495 where: short stacking energy: -138.524 Base-Backbone interact. energy: -0.482 local terms energy: -135.059701 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -34.042 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: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -449.342757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.342757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.774034 (E_RNA) where: Base-Base interactions energy: -320.613 where: short stacking energy: -117.394 Base-Backbone interact. energy: -0.506 local terms energy: -128.654590 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -29.260 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: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -550.667571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.667571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.761096 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.387 local terms energy: -153.614221 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -42.703 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: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -543.931046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.931046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.065392 (E_RNA) where: Base-Base interactions energy: -385.037 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.088 local terms energy: -158.940727 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -48.064 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: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -532.541429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.541429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.648099 (E_RNA) where: Base-Base interactions energy: -375.247 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.293 local terms energy: -157.108155 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -46.917 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: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -524.352724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.352724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.812498 (E_RNA) where: Base-Base interactions energy: -369.170 where: short stacking energy: -155.025 Base-Backbone interact. energy: 0.141 local terms energy: -155.782755 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -42.251 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -510.128533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.128533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.863805 (E_RNA) where: Base-Base interactions energy: -356.481 where: short stacking energy: -153.666 Base-Backbone interact. energy: 1.710 local terms energy: -156.092547 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -45.554 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: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -483.584914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.584914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.850000 (E_RNA) where: Base-Base interactions energy: -343.532 where: short stacking energy: -134.799 Base-Backbone interact. energy: -0.444 local terms energy: -139.873771 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -35.880 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: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -488.798467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.798467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.300695 (E_RNA) where: Base-Base interactions energy: -331.192 where: short stacking energy: -137.703 Base-Backbone interact. energy: 0.687 local terms energy: -158.795344 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -482.662206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.662206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.817016 (E_RNA) where: Base-Base interactions energy: -356.570 where: short stacking energy: -141.798 Base-Backbone interact. energy: -0.126 local terms energy: -126.120815 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -9.366 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -38.131 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: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -457.565014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.565014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.729691 (E_RNA) where: Base-Base interactions energy: -324.985 where: short stacking energy: -135.385 Base-Backbone interact. energy: -0.799 local terms energy: -131.945953 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -31.932 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: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -440.432047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.432047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.656223 (E_RNA) where: Base-Base interactions energy: -316.632 where: short stacking energy: -124.354 Base-Backbone interact. energy: -1.130 local terms energy: -122.894073 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -32.535 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: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -549.329980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.329980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.389369 (E_RNA) where: Base-Base interactions energy: -382.390 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.721 local terms energy: -166.278169 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -44.801 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: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -538.062470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.062470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.273638 (E_RNA) where: Base-Base interactions energy: -370.857 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.062 local terms energy: -167.354168 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -533.954110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.954110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.136442 (E_RNA) where: Base-Base interactions energy: -377.986 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.030 local terms energy: -156.121168 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -45.242 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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -522.937634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.937634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.098952 (E_RNA) where: Base-Base interactions energy: -358.389 where: short stacking energy: -148.434 Base-Backbone interact. energy: -0.117 local terms energy: -164.592883 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -48.002 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: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -504.174266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.174266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.312776 (E_RNA) where: Base-Base interactions energy: -356.118 where: short stacking energy: -143.777 Base-Backbone interact. energy: -0.473 local terms energy: -147.721437 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -511.527420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.527420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.718992 (E_RNA) where: Base-Base interactions energy: -357.116 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.626 local terms energy: -153.977155 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -44.211 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: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -479.084016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.084016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.228742 (E_RNA) where: Base-Base interactions energy: -341.463 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.503 local terms energy: -137.262772 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -37.323 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: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -476.371877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.371877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.980540 (E_RNA) where: Base-Base interactions energy: -336.962 where: short stacking energy: -135.994 Base-Backbone interact. energy: -0.217 local terms energy: -139.802042 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -39.866 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: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -460.299557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.299557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.588359 (E_RNA) where: Base-Base interactions energy: -331.709 where: short stacking energy: -120.571 Base-Backbone interact. energy: -0.286 local terms energy: -128.593510 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -24.970 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: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -448.698313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.698313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.797843 (E_RNA) where: Base-Base interactions energy: -321.876 where: short stacking energy: -119.754 Base-Backbone interact. energy: -0.498 local terms energy: -126.423612 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -29.596 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: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -553.006273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.006273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.009917 (E_RNA) where: Base-Base interactions energy: -394.462 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.592 local terms energy: -157.956633 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -526.952400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.952400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.079303 (E_RNA) where: Base-Base interactions energy: -365.351 where: short stacking energy: -155.812 Base-Backbone interact. energy: 0.629 local terms energy: -162.356748 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.127 (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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -533.489112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.489112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.628818 (E_RNA) where: Base-Base interactions energy: -369.063 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.271 local terms energy: -164.294910 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -44.698 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: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -491.190296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.190296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.699410 (E_RNA) where: Base-Base interactions energy: -346.463 where: short stacking energy: -147.016 Base-Backbone interact. energy: -1.160 local terms energy: -144.076985 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -510.336542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.336542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.507546 (E_RNA) where: Base-Base interactions energy: -354.676 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.003 local terms energy: -155.828382 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -45.288 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: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -503.006481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.006481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.129335 (E_RNA) where: Base-Base interactions energy: -354.949 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.518 local terms energy: -147.662599 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -41.336 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -503.169740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.169740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.650679 (E_RNA) where: Base-Base interactions energy: -352.464 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.388 local terms energy: -150.798829 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -44.458 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: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -457.225928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.225928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.701267 (E_RNA) where: Base-Base interactions energy: -325.715 where: short stacking energy: -124.333 Base-Backbone interact. energy: 0.172 local terms energy: -132.158589 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -457.945458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.945458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.084856 (E_RNA) where: Base-Base interactions energy: -329.403 where: short stacking energy: -134.407 Base-Backbone interact. energy: -0.752 local terms energy: -127.929978 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -32.962 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: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -453.105147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.105147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.778490 (E_RNA) where: Base-Base interactions energy: -332.889 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.372 local terms energy: -120.517138 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -546.788147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.788147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.980081 (E_RNA) where: Base-Base interactions energy: -376.427 where: short stacking energy: -157.292 Base-Backbone interact. energy: 0.174 local terms energy: -170.726973 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -42.847 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: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -537.781297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.781297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.799112 (E_RNA) where: Base-Base interactions energy: -374.220 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.885 local terms energy: -162.694140 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -518.294353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.294353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.339143 (E_RNA) where: Base-Base interactions energy: -366.800 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.802 local terms energy: -150.736859 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -527.041228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.041228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.212434 (E_RNA) where: Base-Base interactions energy: -378.380 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.738 local terms energy: -148.094337 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -42.553 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: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -500.889466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.889466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.057902 (E_RNA) where: Base-Base interactions energy: -356.646 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.562 local terms energy: -143.850612 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -41.057 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: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -505.890188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.890188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.944033 (E_RNA) where: Base-Base interactions energy: -360.858 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.017 local terms energy: -145.069063 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -484.438089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.438089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.094929 (E_RNA) where: Base-Base interactions energy: -338.147 where: short stacking energy: -132.824 Base-Backbone interact. energy: -0.232 local terms energy: -146.715964 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -38.477 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: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -470.489377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.489377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.887189 (E_RNA) where: Base-Base interactions energy: -337.994 where: short stacking energy: -145.521 Base-Backbone interact. energy: -0.040 local terms energy: -132.853868 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -38.135 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: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -457.244497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.244497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.428203 (E_RNA) where: Base-Base interactions energy: -339.389 where: short stacking energy: -133.948 Base-Backbone interact. energy: -0.492 local terms energy: -117.547856 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -34.291 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: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -463.959393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.959393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.273560 (E_RNA) where: Base-Base interactions energy: -341.797 where: short stacking energy: -138.369 Base-Backbone interact. energy: -0.755 local terms energy: -121.721458 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -34.557 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: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -549.370720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.370720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.413328 (E_RNA) where: Base-Base interactions energy: -384.768 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.573 local terms energy: -164.071841 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -542.057573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.057573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.240708 (E_RNA) where: Base-Base interactions energy: -366.947 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.364 local terms energy: -174.929053 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -47.774 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: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -543.457786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.457786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.554224 (E_RNA) where: Base-Base interactions energy: -383.941 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.062 local terms energy: -159.550920 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -510.353864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.353864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.505924 (E_RNA) where: Base-Base interactions energy: -364.718 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.049 local terms energy: -145.738307 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -38.091 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: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -529.421821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.421821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.959875 (E_RNA) where: Base-Base interactions energy: -370.478 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.110 local terms energy: -159.370995 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -508.652846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.652846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.766869 (E_RNA) where: Base-Base interactions energy: -362.160 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.034 local terms energy: -146.572670 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -43.914 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: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -469.396831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.396831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.596698 (E_RNA) where: Base-Base interactions energy: -337.508 where: short stacking energy: -134.579 Base-Backbone interact. energy: 0.707 local terms energy: -132.795120 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -484.517329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.517329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.686421 (E_RNA) where: Base-Base interactions energy: -342.605 where: short stacking energy: -135.336 Base-Backbone interact. energy: -0.361 local terms energy: -141.721192 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -35.015 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -465.674582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.674582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.794845 (E_RNA) where: Base-Base interactions energy: -341.540 where: short stacking energy: -137.234 Base-Backbone interact. energy: -0.365 local terms energy: -123.890592 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -36.567 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: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -456.665111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.665111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.040462 (E_RNA) where: Base-Base interactions energy: -329.702 where: short stacking energy: -138.247 Base-Backbone interact. energy: 0.029 local terms energy: -127.367590 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -547.340772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.340772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.473541 (E_RNA) where: Base-Base interactions energy: -381.023 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.719 local terms energy: -165.731794 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -46.929 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: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -549.926664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.926664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.074627 (E_RNA) where: Base-Base interactions energy: -382.916 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.723 local terms energy: -166.435496 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -46.745 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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -527.276398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.276398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.454215 (E_RNA) where: Base-Base interactions energy: -375.089 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.029 local terms energy: -152.335901 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -503.200142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.200142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.268501 (E_RNA) where: Base-Base interactions energy: -353.474 where: short stacking energy: -145.494 Base-Backbone interact. energy: -1.429 local terms energy: -148.365138 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -39.464 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: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -504.711941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.711941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.862753 (E_RNA) where: Base-Base interactions energy: -341.799 where: short stacking energy: -137.050 Base-Backbone interact. energy: -0.894 local terms energy: -162.169360 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -39.444 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: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -518.159079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.159079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.470821 (E_RNA) where: Base-Base interactions energy: -359.766 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.146 local terms energy: -158.558792 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -43.647 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: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -491.563877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.563877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.776536 (E_RNA) where: Base-Base interactions energy: -351.759 where: short stacking energy: -148.455 Base-Backbone interact. energy: -1.158 local terms energy: -138.859724 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -479.716042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.716042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.774538 (E_RNA) where: Base-Base interactions energy: -349.536 where: short stacking energy: -135.645 Base-Backbone interact. energy: -0.540 local terms energy: -129.698289 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -30.910 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: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -473.174845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.174845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.292841 (E_RNA) where: Base-Base interactions energy: -333.359 where: short stacking energy: -132.786 Base-Backbone interact. energy: 0.459 local terms energy: -140.392926 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -35.414 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: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -466.847726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.847726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.916453 (E_RNA) where: Base-Base interactions energy: -326.896 where: short stacking energy: -131.774 Base-Backbone interact. energy: -0.548 local terms energy: -139.471998 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -551.880122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.880122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.268999 (E_RNA) where: Base-Base interactions energy: -393.030 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.751 local terms energy: -158.487686 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -42.980 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: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -532.226080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.226080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.416243 (E_RNA) where: Base-Base interactions energy: -367.013 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.439 local terms energy: -164.964650 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -46.552 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: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -539.439096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.439096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.556945 (E_RNA) where: Base-Base interactions energy: -364.480 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.019 local terms energy: -175.058254 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -45.879 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: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -506.511764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.511764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.806254 (E_RNA) where: Base-Base interactions energy: -359.805 where: short stacking energy: -145.640 Base-Backbone interact. energy: -0.326 local terms energy: -146.674809 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -42.230 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: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -510.550179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.550179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.664033 (E_RNA) where: Base-Base interactions energy: -356.600 where: short stacking energy: -146.528 Base-Backbone interact. energy: -0.100 local terms energy: -153.964220 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -46.482 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: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -491.451153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.451153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.780867 (E_RNA) where: Base-Base interactions energy: -350.002 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.293 local terms energy: -141.486253 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -39.688 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: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -471.899233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.899233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.970746 (E_RNA) where: Base-Base interactions energy: -339.597 where: short stacking energy: -130.012 Base-Backbone interact. energy: -0.107 local terms energy: -132.266368 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -30.249 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: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -472.885116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.885116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.077482 (E_RNA) where: Base-Base interactions energy: -339.430 where: short stacking energy: -131.872 Base-Backbone interact. energy: -0.236 local terms energy: -133.411154 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -33.729 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: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -470.180817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.180817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.356761 (E_RNA) where: Base-Base interactions energy: -340.369 where: short stacking energy: -139.904 Base-Backbone interact. energy: -1.778 local terms energy: -128.209616 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -35.172 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: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -456.913155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.913155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.807571 (E_RNA) where: Base-Base interactions energy: -336.894 where: short stacking energy: -141.780 Base-Backbone interact. energy: -0.230 local terms energy: -120.683471 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -35.051 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: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -554.341482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.341482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.440686 (E_RNA) where: Base-Base interactions energy: -381.774 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.449 local terms energy: -172.216857 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -48.864 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: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -528.452421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.452421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.800088 (E_RNA) where: Base-Base interactions energy: -372.517 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.054 local terms energy: -156.229869 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -47.300 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: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -529.185535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.185535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.412884 (E_RNA) where: Base-Base interactions energy: -365.786 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.015 local terms energy: -163.611062 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -47.219 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: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -519.937116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.937116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.279322 (E_RNA) where: Base-Base interactions energy: -360.834 where: short stacking energy: -152.366 Base-Backbone interact. energy: -0.230 local terms energy: -159.215579 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -43.162 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: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -499.353482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.353482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.804700 (E_RNA) where: Base-Base interactions energy: -344.304 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.152 local terms energy: -155.347950 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -38.862 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: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -492.020397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.020397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.107355 (E_RNA) where: Base-Base interactions energy: -342.423 where: short stacking energy: -144.118 Base-Backbone interact. energy: 0.784 local terms energy: -150.468649 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -39.645 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: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -497.900736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.900736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.864536 (E_RNA) where: Base-Base interactions energy: -354.620 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.043 local terms energy: -144.201410 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -44.894 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: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -467.714500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.714500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.083091 (E_RNA) where: Base-Base interactions energy: -335.422 where: short stacking energy: -133.210 Base-Backbone interact. energy: -0.373 local terms energy: -132.288087 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -456.731639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.731639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.065116 (E_RNA) where: Base-Base interactions energy: -324.703 where: short stacking energy: -129.650 Base-Backbone interact. energy: -0.609 local terms energy: -131.753743 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -457.879180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.879180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.271623 (E_RNA) where: Base-Base interactions energy: -316.089 where: short stacking energy: -126.069 Base-Backbone interact. energy: -0.058 local terms energy: -142.124421 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -34.525 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: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -559.826968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.826968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.842569 (E_RNA) where: Base-Base interactions energy: -393.311 where: short stacking energy: -176.287 Base-Backbone interact. energy: -0.010 local terms energy: -166.521652 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -535.624976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.624976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.858289 (E_RNA) where: Base-Base interactions energy: -373.177 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.161 local terms energy: -162.520464 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -44.142 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: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -515.844627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.844627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.151528 (E_RNA) where: Base-Base interactions energy: -359.854 where: short stacking energy: -148.711 Base-Backbone interact. energy: 1.210 local terms energy: -157.506793 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -39.165 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: 381 Temperature: 1.050000 Total energy: -519.699469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.699469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.086427 (E_RNA) where: Base-Base interactions energy: -365.961 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.445 local terms energy: -153.680007 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -44.406 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: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -512.696100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.696100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.742095 (E_RNA) where: Base-Base interactions energy: -353.212 where: short stacking energy: -143.819 Base-Backbone interact. energy: -0.485 local terms energy: -159.045318 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -42.536 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: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -496.525622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.525622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.678543 (E_RNA) where: Base-Base interactions energy: -353.843 where: short stacking energy: -145.783 Base-Backbone interact. energy: -0.082 local terms energy: -142.753092 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -41.936 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: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -490.348232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.348232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.920865 (E_RNA) where: Base-Base interactions energy: -336.394 where: short stacking energy: -140.576 Base-Backbone interact. energy: -0.044 local terms energy: -154.483319 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -39.379 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: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -484.493325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.493325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.762631 (E_RNA) where: Base-Base interactions energy: -340.589 where: short stacking energy: -143.651 Base-Backbone interact. energy: 0.486 local terms energy: -144.659457 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -38.951 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -461.446240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.446240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.690313 (E_RNA) where: Base-Base interactions energy: -320.571 where: short stacking energy: -130.103 Base-Backbone interact. energy: -0.349 local terms energy: -140.770148 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -39.957 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: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -459.236706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.236706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.685128 (E_RNA) where: Base-Base interactions energy: -326.617 where: short stacking energy: -125.674 Base-Backbone interact. energy: -0.357 local terms energy: -132.710641 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -550.605579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.605579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.900291 (E_RNA) where: Base-Base interactions energy: -378.971 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.047 local terms energy: -171.882192 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -46.775 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: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -536.698727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.698727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.147238 (E_RNA) where: Base-Base interactions energy: -371.081 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.196 local terms energy: -165.869520 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -522.390053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.390053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.676344 (E_RNA) where: Base-Base interactions energy: -373.749 where: short stacking energy: -154.123 Base-Backbone interact. energy: 0.089 local terms energy: -149.015699 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -41.803 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: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -512.994446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.994446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.199280 (E_RNA) where: Base-Base interactions energy: -351.634 where: short stacking energy: -145.880 Base-Backbone interact. energy: -0.186 local terms energy: -161.379164 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -45.537 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: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -496.981234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.981234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.300142 (E_RNA) where: Base-Base interactions energy: -350.402 where: short stacking energy: -143.664 Base-Backbone interact. energy: 1.529 local terms energy: -148.427244 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -39.571 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: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -488.188600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.188600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.762014 (E_RNA) where: Base-Base interactions energy: -339.760 where: short stacking energy: -139.973 Base-Backbone interact. energy: 1.773 local terms energy: -150.774517 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -35.858 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: 382 Temperature: 1.200000 Total energy: -476.937746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.937746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.360343 (E_RNA) where: Base-Base interactions energy: -332.626 where: short stacking energy: -129.835 Base-Backbone interact. energy: 1.041 local terms energy: -145.775516 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -472.315575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.315575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.439499 (E_RNA) where: Base-Base interactions energy: -351.300 where: short stacking energy: -141.219 Base-Backbone interact. energy: -0.013 local terms energy: -121.126273 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -39.811 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: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -444.392804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.392804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.415930 (E_RNA) where: Base-Base interactions energy: -306.339 where: short stacking energy: -115.742 Base-Backbone interact. energy: -0.690 local terms energy: -138.386949 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -33.008 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: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -451.673322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.673322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.080194 (E_RNA) where: Base-Base interactions energy: -317.891 where: short stacking energy: -128.753 Base-Backbone interact. energy: -0.138 local terms energy: -134.050666 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -540.439711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.439711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.577724 (E_RNA) where: Base-Base interactions energy: -380.874 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.853 local terms energy: -158.850599 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -42.316 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: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -544.421562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.421562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.554365 (E_RNA) where: Base-Base interactions energy: -377.603 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.553 local terms energy: -166.399281 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -45.291 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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -529.950246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.950246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.050041 (E_RNA) where: Base-Base interactions energy: -368.378 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.988 local terms energy: -160.684329 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -44.539 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: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -512.208526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.208526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.771175 (E_RNA) where: Base-Base interactions energy: -365.780 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.088 local terms energy: -146.902811 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -502.194727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.194727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.407114 (E_RNA) where: Base-Base interactions energy: -354.017 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.362 local terms energy: -148.028035 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -482.444781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.444781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.487105 (E_RNA) where: Base-Base interactions energy: -341.489 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.620 local terms energy: -140.377903 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -37.343 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: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -480.108977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.108977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.141646 (E_RNA) where: Base-Base interactions energy: -338.918 where: short stacking energy: -134.119 Base-Backbone interact. energy: 0.139 local terms energy: -141.363446 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -465.723248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.723248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.939376 (E_RNA) where: Base-Base interactions energy: -339.712 where: short stacking energy: -129.443 Base-Backbone interact. energy: -0.418 local terms energy: -125.809260 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -31.802 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: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -464.180637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.180637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.503516 (E_RNA) where: Base-Base interactions energy: -338.263 where: short stacking energy: -128.050 Base-Backbone interact. energy: 1.504 local terms energy: -127.744582 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -35.892 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: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -457.918002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.918002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.134775 (E_RNA) where: Base-Base interactions energy: -321.501 where: short stacking energy: -131.518 Base-Backbone interact. energy: -0.844 local terms energy: -135.789489 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -43.835 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: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -554.357971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.357971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.403247 (E_RNA) where: Base-Base interactions energy: -388.390 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.470 local terms energy: -165.543028 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -529.980476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.980476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.051153 (E_RNA) where: Base-Base interactions energy: -369.291 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.892 local terms energy: -159.868588 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -42.075 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: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -529.963316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.963316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.151926 (E_RNA) where: Base-Base interactions energy: -377.585 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.767 local terms energy: -151.799478 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -517.739078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.739078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.506201 (E_RNA) where: Base-Base interactions energy: -365.313 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.129 local terms energy: -153.064620 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -46.091 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -500.132926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.132926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.355140 (E_RNA) where: Base-Base interactions energy: -350.266 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.003 local terms energy: -150.086253 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -38.795 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -497.361601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.361601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.455513 (E_RNA) where: Base-Base interactions energy: -344.459 where: short stacking energy: -142.016 Base-Backbone interact. energy: -0.126 local terms energy: -152.870494 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -36.904 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: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -480.461843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.461843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.783152 (E_RNA) where: Base-Base interactions energy: -330.768 where: short stacking energy: -136.917 Base-Backbone interact. energy: 0.683 local terms energy: -150.697553 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -480.796244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.796244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.198209 (E_RNA) where: Base-Base interactions energy: -330.536 where: short stacking energy: -134.355 Base-Backbone interact. energy: -0.180 local terms energy: -150.482167 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -39.997 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: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -456.296184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.296184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.707764 (E_RNA) where: Base-Base interactions energy: -328.533 where: short stacking energy: -130.341 Base-Backbone interact. energy: 0.032 local terms energy: -128.207449 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -33.152 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: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -460.945656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.945656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.459277 (E_RNA) where: Base-Base interactions energy: -328.082 where: short stacking energy: -129.202 Base-Backbone interact. energy: -0.383 local terms energy: -132.993914 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -555.961938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.961938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.988688 (E_RNA) where: Base-Base interactions energy: -381.858 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.396 local terms energy: -173.734589 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -529.774496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.774496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.992180 (E_RNA) where: Base-Base interactions energy: -380.178 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.679 local terms energy: -149.135483 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -43.702 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -530.955753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.955753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.199684 (E_RNA) where: Base-Base interactions energy: -377.318 where: short stacking energy: -170.417 Base-Backbone interact. energy: 3.646 local terms energy: -157.527591 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.130 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: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -530.039560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.039560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.193873 (E_RNA) where: Base-Base interactions energy: -369.789 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.519 local terms energy: -159.885231 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -43.733 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: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -495.921092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.921092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.330380 (E_RNA) where: Base-Base interactions energy: -354.663 where: short stacking energy: -148.173 Base-Backbone interact. energy: -0.486 local terms energy: -141.181099 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -43.710 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: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -488.644698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.644698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.784059 (E_RNA) where: Base-Base interactions energy: -354.115 where: short stacking energy: -149.580 Base-Backbone interact. energy: -0.049 local terms energy: -134.620638 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -39.828 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: 385 Temperature: 1.200000 Total energy: -489.000575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.000575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.379282 (E_RNA) where: Base-Base interactions energy: -340.417 where: short stacking energy: -137.747 Base-Backbone interact. energy: -0.571 local terms energy: -148.392050 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -474.859853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.859853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.241108 (E_RNA) where: Base-Base interactions energy: -348.785 where: short stacking energy: -134.059 Base-Backbone interact. energy: -0.534 local terms energy: -125.922090 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -37.226 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: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -456.031376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.031376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.210744 (E_RNA) where: Base-Base interactions energy: -327.378 where: short stacking energy: -135.101 Base-Backbone interact. energy: -0.306 local terms energy: -128.527578 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -34.959 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: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -466.129853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.129853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.319342 (E_RNA) where: Base-Base interactions energy: -336.132 where: short stacking energy: -137.312 Base-Backbone interact. energy: -0.040 local terms energy: -130.147592 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -560.089656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.089656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.134577 (E_RNA) where: Base-Base interactions energy: -398.033 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.364 local terms energy: -161.737613 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -551.057257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.057257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.373329 (E_RNA) where: Base-Base interactions energy: -383.507 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.263 local terms energy: -167.603239 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -50.383 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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -520.576361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.576361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.601617 (E_RNA) where: Base-Base interactions energy: -366.743 where: short stacking energy: -142.460 Base-Backbone interact. energy: -0.386 local terms energy: -153.472614 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -518.781543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.781543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.855838 (E_RNA) where: Base-Base interactions energy: -364.581 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.473 local terms energy: -153.801926 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -37.708 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: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -512.456962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.456962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.903517 (E_RNA) where: Base-Base interactions energy: -364.083 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.021 local terms energy: -148.799819 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -41.332 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: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -479.897712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.897712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.140561 (E_RNA) where: Base-Base interactions energy: -337.637 where: short stacking energy: -142.091 Base-Backbone interact. energy: -0.324 local terms energy: -142.179687 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -37.636 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: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -463.889143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.889143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.212772 (E_RNA) where: Base-Base interactions energy: -336.238 where: short stacking energy: -129.995 Base-Backbone interact. energy: -0.217 local terms energy: -127.757973 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -33.298 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: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -463.772051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.772051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.984178 (E_RNA) where: Base-Base interactions energy: -321.324 where: short stacking energy: -125.647 Base-Backbone interact. energy: -0.853 local terms energy: -141.806750 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -32.402 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: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -482.450593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.450593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.028954 (E_RNA) where: Base-Base interactions energy: -336.454 where: short stacking energy: -139.577 Base-Backbone interact. energy: -0.531 local terms energy: -146.043855 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -440.737900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.737900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.077018 (E_RNA) where: Base-Base interactions energy: -321.495 where: short stacking energy: -126.812 Base-Backbone interact. energy: -0.120 local terms energy: -119.461946 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -33.792 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -548.782117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.782117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.868039 (E_RNA) where: Base-Base interactions energy: -379.482 where: short stacking energy: -162.370 Base-Backbone interact. energy: -1.207 local terms energy: -168.178674 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -46.231 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: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -540.546037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.546037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.851636 (E_RNA) where: Base-Base interactions energy: -380.752 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.392 local terms energy: -159.707596 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -521.643429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.643429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.956593 (E_RNA) where: Base-Base interactions energy: -364.654 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.172 local terms energy: -157.130915 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -536.992350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.992350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.078009 (E_RNA) where: Base-Base interactions energy: -374.565 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.621 local terms energy: -161.891426 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.908 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: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -509.636495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.636495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.802795 (E_RNA) where: Base-Base interactions energy: -363.108 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.001 local terms energy: -146.693603 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -43.959 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: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -495.744768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.744768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.016341 (E_RNA) where: Base-Base interactions energy: -350.913 where: short stacking energy: -141.254 Base-Backbone interact. energy: -1.018 local terms energy: -144.085467 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -36.530 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: 387 Temperature: 1.200000 Total energy: -480.702764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.702764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.270128 (E_RNA) where: Base-Base interactions energy: -331.696 where: short stacking energy: -132.384 Base-Backbone interact. energy: -0.992 local terms energy: -148.581845 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -38.650 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: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -487.150094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.150094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.592871 (E_RNA) where: Base-Base interactions energy: -342.385 where: short stacking energy: -145.549 Base-Backbone interact. energy: -1.174 local terms energy: -144.033687 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -41.814 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: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -475.685039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.685039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.226915 (E_RNA) where: Base-Base interactions energy: -335.742 where: short stacking energy: -132.438 Base-Backbone interact. energy: -0.488 local terms energy: -139.997555 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -35.689 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: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -463.894962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.894962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.160590 (E_RNA) where: Base-Base interactions energy: -320.215 where: short stacking energy: -129.244 Base-Backbone interact. energy: 1.530 local terms energy: -145.475656 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -32.957 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: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -546.272252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.272252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.479029 (E_RNA) where: Base-Base interactions energy: -384.750 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.378 local terms energy: -161.351007 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -41.079 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: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -542.544772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.544772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.653574 (E_RNA) where: Base-Base interactions energy: -381.481 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.011 local terms energy: -161.161507 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -48.599 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: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -541.028952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.028952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.190583 (E_RNA) where: Base-Base interactions energy: -379.444 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.641 local terms energy: -161.106192 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -45.241 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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -516.664880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.664880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.685657 (E_RNA) where: Base-Base interactions energy: -368.040 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.008 local terms energy: -148.637697 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -507.934717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.934717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.114123 (E_RNA) where: Base-Base interactions energy: -347.749 where: short stacking energy: -147.842 Base-Backbone interact. energy: -0.022 local terms energy: -160.343335 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -44.890 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: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -498.213569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.213569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.696872 (E_RNA) where: Base-Base interactions energy: -353.270 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.101 local terms energy: -145.325948 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -37.653 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: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -513.819912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.819912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.280102 (E_RNA) where: Base-Base interactions energy: -357.346 where: short stacking energy: -163.930 Base-Backbone interact. energy: 0.307 local terms energy: -157.241337 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -45.370 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: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -467.928420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.928420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.339895 (E_RNA) where: Base-Base interactions energy: -332.475 where: short stacking energy: -136.842 Base-Backbone interact. energy: 0.305 local terms energy: -136.170244 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -449.161335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.161335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.725766 (E_RNA) where: Base-Base interactions energy: -320.124 where: short stacking energy: -129.366 Base-Backbone interact. energy: -0.308 local terms energy: -129.294031 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -31.501 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: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -454.442326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.442326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.845651 (E_RNA) where: Base-Base interactions energy: -315.281 where: short stacking energy: -127.141 Base-Backbone interact. energy: 1.659 local terms energy: -141.223783 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -36.679 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: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -558.476129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.476129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.938715 (E_RNA) where: Base-Base interactions energy: -382.940 where: short stacking energy: -171.201 Base-Backbone interact. energy: -0.593 local terms energy: -175.405640 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -49.631 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: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -538.916778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.916778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.322323 (E_RNA) where: Base-Base interactions energy: -368.210 where: short stacking energy: -155.943 Base-Backbone interact. energy: 1.188 local terms energy: -172.300053 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -45.650 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: 389 Temperature: 1.000000 Total energy: -533.508273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.508273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.641276 (E_RNA) where: Base-Base interactions energy: -371.031 where: short stacking energy: -160.763 Base-Backbone interact. energy: -1.688 local terms energy: -160.922253 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -48.448 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: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -524.716212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.716212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.826835 (E_RNA) where: Base-Base interactions energy: -353.309 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.506 local terms energy: -171.011430 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -42.670 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: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -495.288914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.288914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.580252 (E_RNA) where: Base-Base interactions energy: -339.688 where: short stacking energy: -139.535 Base-Backbone interact. energy: -0.004 local terms energy: -155.888667 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -503.780139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.780139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.190933 (E_RNA) where: Base-Base interactions energy: -350.758 where: short stacking energy: -147.961 Base-Backbone interact. energy: 0.325 local terms energy: -153.758748 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -45.679 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: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -474.218240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.218240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.350881 (E_RNA) where: Base-Base interactions energy: -348.362 where: short stacking energy: -136.134 Base-Backbone interact. energy: -0.724 local terms energy: -125.265315 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -35.470 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: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -470.461085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.461085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.114616 (E_RNA) where: Base-Base interactions energy: -331.390 where: short stacking energy: -132.753 Base-Backbone interact. energy: -0.615 local terms energy: -139.109614 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -467.823801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.823801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.242227 (E_RNA) where: Base-Base interactions energy: -337.288 where: short stacking energy: -138.058 Base-Backbone interact. energy: -0.162 local terms energy: -130.792706 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -449.140003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.140003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.342041 (E_RNA) where: Base-Base interactions energy: -323.086 where: short stacking energy: -122.406 Base-Backbone interact. energy: -0.784 local terms energy: -125.471586 where: bonds (distance) C4'-P energy: -6.223 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -34.325 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: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -557.810687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.810687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.218246 (E_RNA) where: Base-Base interactions energy: -388.130 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.011 local terms energy: -170.077539 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -48.200 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: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -538.660367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.660367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.691889 (E_RNA) where: Base-Base interactions energy: -382.962 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.096 local terms energy: -155.634573 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.032 (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: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -527.703763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.703763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.834607 (E_RNA) where: Base-Base interactions energy: -372.109 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.570 local terms energy: -155.155534 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -45.340 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: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -529.207071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.207071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.378705 (E_RNA) where: Base-Base interactions energy: -364.723 where: short stacking energy: -153.748 Base-Backbone interact. energy: -0.671 local terms energy: -163.984479 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -48.264 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: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -509.554314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.554314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.819603 (E_RNA) where: Base-Base interactions energy: -363.615 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.811 local terms energy: -145.394105 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -36.660 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: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -498.070180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.070180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.531880 (E_RNA) where: Base-Base interactions energy: -355.654 where: short stacking energy: -151.496 Base-Backbone interact. energy: -0.482 local terms energy: -142.395919 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -44.060 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: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -464.603528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.603528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.883720 (E_RNA) where: Base-Base interactions energy: -340.319 where: short stacking energy: -139.217 Base-Backbone interact. energy: 1.825 local terms energy: -126.390074 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -33.225 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: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -456.333771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.333771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.471609 (E_RNA) where: Base-Base interactions energy: -331.550 where: short stacking energy: -131.402 Base-Backbone interact. energy: 0.150 local terms energy: -125.071638 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -37.311 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: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -470.599517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.599517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.198074 (E_RNA) where: Base-Base interactions energy: -338.581 where: short stacking energy: -143.616 Base-Backbone interact. energy: -1.056 local terms energy: -131.561350 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -36.319 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: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -463.266111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.266111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.801713 (E_RNA) where: Base-Base interactions energy: -324.724 where: short stacking energy: -137.899 Base-Backbone interact. energy: -0.417 local terms energy: -138.660125 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -44.221 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: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -553.413741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.413741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.525550 (E_RNA) where: Base-Base interactions energy: -388.927 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.352 local terms energy: -164.245832 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -46.173 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -540.592694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.592694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.782548 (E_RNA) where: Base-Base interactions energy: -368.648 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.584 local terms energy: -171.550456 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -48.039 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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -521.380397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.380397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.783637 (E_RNA) where: Base-Base interactions energy: -371.709 where: short stacking energy: -165.843 Base-Backbone interact. energy: 0.437 local terms energy: -150.511676 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -42.259 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: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -516.811057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.811057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.025311 (E_RNA) where: Base-Base interactions energy: -369.626 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.466 local terms energy: -146.932805 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -39.924 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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -504.803837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.803837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.863305 (E_RNA) where: Base-Base interactions energy: -353.592 where: short stacking energy: -144.064 Base-Backbone interact. energy: -0.019 local terms energy: -151.252419 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -39.011 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: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -501.608763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.608763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.967817 (E_RNA) where: Base-Base interactions energy: -349.255 where: short stacking energy: -141.927 Base-Backbone interact. energy: -0.002 local terms energy: -152.710612 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -44.782 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: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -461.187108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.187108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.469964 (E_RNA) where: Base-Base interactions energy: -337.929 where: short stacking energy: -134.203 Base-Backbone interact. energy: 0.257 local terms energy: -123.797735 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -32.667 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: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -469.190284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.190284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.494816 (E_RNA) where: Base-Base interactions energy: -334.351 where: short stacking energy: -127.968 Base-Backbone interact. energy: 0.849 local terms energy: -135.991986 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -458.995860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.995860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.451028 (E_RNA) where: Base-Base interactions energy: -329.954 where: short stacking energy: -128.799 Base-Backbone interact. energy: 0.428 local terms energy: -129.925066 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -442.455959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.455959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.999255 (E_RNA) where: Base-Base interactions energy: -307.630 where: short stacking energy: -114.734 Base-Backbone interact. energy: -0.538 local terms energy: -134.831005 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -547.528280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.528280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.621506 (E_RNA) where: Base-Base interactions energy: -378.992 where: short stacking energy: -159.653 Base-Backbone interact. energy: 0.212 local terms energy: -168.841464 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -43.878 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: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -540.211548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.211548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.550990 (E_RNA) where: Base-Base interactions energy: -372.045 where: short stacking energy: -153.483 Base-Backbone interact. energy: 1.632 local terms energy: -170.138665 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -44.964 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: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -529.674002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.674002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.836193 (E_RNA) where: Base-Base interactions energy: -369.494 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.051 local terms energy: -160.291043 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -46.231 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: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -521.416604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.416604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.782321 (E_RNA) where: Base-Base interactions energy: -364.668 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.266 local terms energy: -156.848713 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -509.965171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.965171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.060660 (E_RNA) where: Base-Base interactions energy: -363.067 where: short stacking energy: -142.447 Base-Backbone interact. energy: -0.545 local terms energy: -146.449517 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -37.016 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: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -506.145874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.145874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.235416 (E_RNA) where: Base-Base interactions energy: -365.896 where: short stacking energy: -152.579 Base-Backbone interact. energy: 1.166 local terms energy: -141.506318 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -483.158768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.158768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.520251 (E_RNA) where: Base-Base interactions energy: -330.029 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.559 local terms energy: -152.931897 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -36.187 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: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -467.204276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.204276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.593590 (E_RNA) where: Base-Base interactions energy: -329.956 where: short stacking energy: -133.072 Base-Backbone interact. energy: -0.266 local terms energy: -137.371220 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -36.689 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: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -445.766416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.766416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.953993 (E_RNA) where: Base-Base interactions energy: -328.390 where: short stacking energy: -133.090 Base-Backbone interact. energy: -1.395 local terms energy: -116.168818 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -32.385 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: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -460.714375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.714375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.196229 (E_RNA) where: Base-Base interactions energy: -331.391 where: short stacking energy: -130.809 Base-Backbone interact. energy: -0.113 local terms energy: -129.692084 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -551.907840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.907840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.293526 (E_RNA) where: Base-Base interactions energy: -383.173 where: short stacking energy: -166.337 Base-Backbone interact. energy: 0.884 local terms energy: -170.005029 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -46.560 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: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -531.045444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.045444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.137956 (E_RNA) where: Base-Base interactions energy: -369.857 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.695 local terms energy: -160.586078 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -43.379 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: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -524.541176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.541176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.814907 (E_RNA) where: Base-Base interactions energy: -367.631 where: short stacking energy: -161.902 Base-Backbone interact. energy: 0.650 local terms energy: -157.833790 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -525.751397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.751397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.089673 (E_RNA) where: Base-Base interactions energy: -358.078 where: short stacking energy: -147.396 Base-Backbone interact. energy: -0.483 local terms energy: -167.528876 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -48.828 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: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -518.558196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.558196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.915031 (E_RNA) where: Base-Base interactions energy: -358.747 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.235 local terms energy: -159.933039 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -40.070 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: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -484.765586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.765586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.986990 (E_RNA) where: Base-Base interactions energy: -343.173 where: short stacking energy: -138.744 Base-Backbone interact. energy: -0.110 local terms energy: -141.704741 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -37.891 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: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -484.832062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.832062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.512173 (E_RNA) where: Base-Base interactions energy: -352.209 where: short stacking energy: -154.060 Base-Backbone interact. energy: 0.610 local terms energy: -133.913269 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -485.945289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.945289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.698341 (E_RNA) where: Base-Base interactions energy: -340.184 where: short stacking energy: -143.204 Base-Backbone interact. energy: -0.375 local terms energy: -146.139624 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -40.152 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: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -453.333355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.333355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.947750 (E_RNA) where: Base-Base interactions energy: -324.949 where: short stacking energy: -130.539 Base-Backbone interact. energy: -1.192 local terms energy: -127.806875 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -36.850 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -451.427216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.427216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.704729 (E_RNA) where: Base-Base interactions energy: -325.739 where: short stacking energy: -121.106 Base-Backbone interact. energy: -0.325 local terms energy: -125.640807 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -30.502 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: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -534.412208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.412208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.523290 (E_RNA) where: Base-Base interactions energy: -377.812 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.313 local terms energy: -156.398553 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -41.932 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: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -535.878802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.878802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.748983 (E_RNA) where: Base-Base interactions energy: -376.688 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.137 local terms energy: -159.923392 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -535.026904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.026904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.041161 (E_RNA) where: Base-Base interactions energy: -380.609 where: short stacking energy: -159.162 Base-Backbone interact. energy: -1.194 local terms energy: -153.238632 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -41.128 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: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -519.217438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.217438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.581028 (E_RNA) where: Base-Base interactions energy: -366.912 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.795 local terms energy: -151.873855 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -43.597 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: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -491.865210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.865210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.245282 (E_RNA) where: Base-Base interactions energy: -339.835 where: short stacking energy: -130.734 Base-Backbone interact. energy: -1.017 local terms energy: -151.393385 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -498.082099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.082099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.659025 (E_RNA) where: Base-Base interactions energy: -335.234 where: short stacking energy: -137.241 Base-Backbone interact. energy: -1.193 local terms energy: -162.232043 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -486.544649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.544649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.796547 (E_RNA) where: Base-Base interactions energy: -331.835 where: short stacking energy: -129.471 Base-Backbone interact. energy: -0.068 local terms energy: -154.892785 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -38.669 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: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -496.460557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.460557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.657922 (E_RNA) where: Base-Base interactions energy: -343.879 where: short stacking energy: -151.019 Base-Backbone interact. energy: -0.648 local terms energy: -152.130963 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -47.216 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: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -477.552620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.552620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.833960 (E_RNA) where: Base-Base interactions energy: -343.172 where: short stacking energy: -139.368 Base-Backbone interact. energy: -0.027 local terms energy: -134.634467 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -40.508 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: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -448.179921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.179921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.403960 (E_RNA) where: Base-Base interactions energy: -313.404 where: short stacking energy: -124.316 Base-Backbone interact. energy: -0.117 local terms energy: -134.882639 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -34.296 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: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -546.628817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.628817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.857993 (E_RNA) where: Base-Base interactions energy: -389.117 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.234 local terms energy: -157.507507 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -40.515 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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -532.871837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.871837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.954790 (E_RNA) where: Base-Base interactions energy: -378.737 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.050 local terms energy: -154.167604 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -544.021443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.021443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.143429 (E_RNA) where: Base-Base interactions energy: -381.140 where: short stacking energy: -162.630 Base-Backbone interact. energy: 0.486 local terms energy: -163.489767 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -512.313696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.313696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.553988 (E_RNA) where: Base-Base interactions energy: -357.352 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.132 local terms energy: -155.069726 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -42.084 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: 395 Temperature: 1.100000 Total energy: -498.612371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.612371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.860107 (E_RNA) where: Base-Base interactions energy: -348.545 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.346 local terms energy: -149.969537 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -41.233 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: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -495.094843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.094843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.822299 (E_RNA) where: Base-Base interactions energy: -344.911 where: short stacking energy: -142.806 Base-Backbone interact. energy: -0.414 local terms energy: -150.496742 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -42.487 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: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -486.219661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.219661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.327438 (E_RNA) where: Base-Base interactions energy: -360.622 where: short stacking energy: -151.608 Base-Backbone interact. energy: -0.225 local terms energy: -125.479711 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -42.681 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -490.122216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.122216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.306492 (E_RNA) where: Base-Base interactions energy: -335.964 where: short stacking energy: -137.587 Base-Backbone interact. energy: -0.249 local terms energy: -154.093433 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -43.314 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: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -464.678973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.678973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.266424 (E_RNA) where: Base-Base interactions energy: -354.850 where: short stacking energy: -142.409 Base-Backbone interact. energy: 0.623 local terms energy: -111.039440 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -38.650 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: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -452.266401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.266401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.680871 (E_RNA) where: Base-Base interactions energy: -325.861 where: short stacking energy: -129.519 Base-Backbone interact. energy: -0.424 local terms energy: -126.395783 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -31.085 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: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -546.396996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.396996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.468599 (E_RNA) where: Base-Base interactions energy: -376.948 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.958 local terms energy: -168.562685 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -46.561 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: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -539.461527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.461527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.506786 (E_RNA) where: Base-Base interactions energy: -381.314 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.010 local terms energy: -158.183108 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -527.161174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.161174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.339949 (E_RNA) where: Base-Base interactions energy: -367.896 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.213 local terms energy: -159.230907 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -44.669 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: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -516.578275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.578275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.637547 (E_RNA) where: Base-Base interactions energy: -362.150 where: short stacking energy: -149.249 Base-Backbone interact. energy: -0.920 local terms energy: -153.567168 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -42.951 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: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -513.787145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.787145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.978518 (E_RNA) where: Base-Base interactions energy: -352.499 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.008 local terms energy: -161.471486 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -37.314 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: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -496.798887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.798887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.157609 (E_RNA) where: Base-Base interactions energy: -352.021 where: short stacking energy: -143.098 Base-Backbone interact. energy: -0.260 local terms energy: -144.877314 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -39.896 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: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -471.980543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.980543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.274910 (E_RNA) where: Base-Base interactions energy: -343.520 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.201 local terms energy: -128.553956 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -477.414155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.414155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.499577 (E_RNA) where: Base-Base interactions energy: -336.424 where: short stacking energy: -140.192 Base-Backbone interact. energy: -0.120 local terms energy: -140.956119 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -38.905 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: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -461.807236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.807236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.100277 (E_RNA) where: Base-Base interactions energy: -322.769 where: short stacking energy: -121.850 Base-Backbone interact. energy: -0.382 local terms energy: -138.949589 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -30.908 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: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -454.525987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.525987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.417885 (E_RNA) where: Base-Base interactions energy: -323.293 where: short stacking energy: -137.821 Base-Backbone interact. energy: -0.076 local terms energy: -132.048746 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -35.185 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: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -550.641012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.641012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.742108 (E_RNA) where: Base-Base interactions energy: -380.842 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.002 local terms energy: -169.897466 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.101 (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: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -540.600886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.600886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.671137 (E_RNA) where: Base-Base interactions energy: -379.373 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.029 local terms energy: -161.269407 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -45.632 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: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -527.650702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.650702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.961162 (E_RNA) where: Base-Base interactions energy: -363.874 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.417 local terms energy: -163.670406 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -519.845728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.845728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.134872 (E_RNA) where: Base-Base interactions energy: -365.846 where: short stacking energy: -156.587 Base-Backbone interact. energy: 0.050 local terms energy: -154.339395 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -519.790101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.790101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.079669 (E_RNA) where: Base-Base interactions energy: -363.015 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.162 local terms energy: -156.902364 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -517.057672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.057672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.187537 (E_RNA) where: Base-Base interactions energy: -357.598 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.464 local terms energy: -159.126344 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -41.895 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: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -485.936083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.936083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.325676 (E_RNA) where: Base-Base interactions energy: -343.627 where: short stacking energy: -138.740 Base-Backbone interact. energy: -0.078 local terms energy: -142.620524 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -37.787 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: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -473.613225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.613225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.810520 (E_RNA) where: Base-Base interactions energy: -342.839 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.138 local terms energy: -130.833885 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -40.309 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: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -460.807892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.807892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.043769 (E_RNA) where: Base-Base interactions energy: -327.165 where: short stacking energy: -127.202 Base-Backbone interact. energy: -0.701 local terms energy: -133.178317 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -32.125 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: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -453.239369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.239369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.741245 (E_RNA) where: Base-Base interactions energy: -322.516 where: short stacking energy: -124.697 Base-Backbone interact. energy: -0.399 local terms energy: -130.826536 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -42.528 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: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -551.009665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.009665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.102747 (E_RNA) where: Base-Base interactions energy: -385.032 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.261 local terms energy: -165.809019 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -45.880 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: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -546.293760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.293760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.521668 (E_RNA) where: Base-Base interactions energy: -375.850 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.122 local terms energy: -170.549940 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -42.484 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: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -524.477378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.477378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.611792 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -152.202 Base-Backbone interact. energy: -1.059 local terms energy: -145.247223 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -45.167 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: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -517.521876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.521876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.564375 (E_RNA) where: Base-Base interactions energy: -366.758 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.168 local terms energy: -150.638363 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -44.817 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: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -521.469890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.469890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.757709 (E_RNA) where: Base-Base interactions energy: -373.667 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.021 local terms energy: -148.070390 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -42.228 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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -493.889913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.889913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.119595 (E_RNA) where: Base-Base interactions energy: -339.046 where: short stacking energy: -139.291 Base-Backbone interact. energy: -0.148 local terms energy: -154.925747 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -36.951 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: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -485.940368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.940368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.961511 (E_RNA) where: Base-Base interactions energy: -345.922 where: short stacking energy: -139.437 Base-Backbone interact. energy: -0.479 local terms energy: -139.560762 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -472.923329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.923329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.356624 (E_RNA) where: Base-Base interactions energy: -339.241 where: short stacking energy: -140.979 Base-Backbone interact. energy: -0.295 local terms energy: -133.821066 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -40.539 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: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -453.468951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.468951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.777143 (E_RNA) where: Base-Base interactions energy: -326.770 where: short stacking energy: -129.243 Base-Backbone interact. energy: -0.343 local terms energy: -126.663607 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -31.775 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: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -444.069042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.069042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.242381 (E_RNA) where: Base-Base interactions energy: -325.884 where: short stacking energy: -123.473 Base-Backbone interact. energy: -0.901 local terms energy: -117.456643 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -29.657 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: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -551.356437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.356437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.555388 (E_RNA) where: Base-Base interactions energy: -379.630 where: short stacking energy: -163.959 Base-Backbone interact. energy: 0.635 local terms energy: -172.560780 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -550.185650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.185650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.258225 (E_RNA) where: Base-Base interactions energy: -381.791 where: short stacking energy: -162.758 Base-Backbone interact. energy: 0.354 local terms energy: -168.822084 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -48.456 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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -524.944859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.944859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.277822 (E_RNA) where: Base-Base interactions energy: -363.107 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.484 local terms energy: -161.686833 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -43.215 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: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -518.518339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.518339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.594086 (E_RNA) where: Base-Base interactions energy: -360.490 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.113 local terms energy: -157.991850 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -40.375 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: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -512.960738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.960738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.314357 (E_RNA) where: Base-Base interactions energy: -361.029 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.052 local terms energy: -152.233980 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -504.772321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.772321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.863950 (E_RNA) where: Base-Base interactions energy: -354.851 where: short stacking energy: -149.282 Base-Backbone interact. energy: -0.115 local terms energy: -149.898175 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -44.088 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -493.986234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.986234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.126022 (E_RNA) where: Base-Base interactions energy: -351.024 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.353 local terms energy: -142.749006 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -38.635 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: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -454.873732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.873732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.094757 (E_RNA) where: Base-Base interactions energy: -313.758 where: short stacking energy: -126.406 Base-Backbone interact. energy: 0.810 local terms energy: -142.147005 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -34.098 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -452.585420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.585420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.831552 (E_RNA) where: Base-Base interactions energy: -323.780 where: short stacking energy: -126.637 Base-Backbone interact. energy: -0.290 local terms energy: -128.762046 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -28.089 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: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -433.689000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.689000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.197721 (E_RNA) where: Base-Base interactions energy: -303.617 where: short stacking energy: -110.889 Base-Backbone interact. energy: -0.801 local terms energy: -129.779534 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -549.476408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.476408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.504465 (E_RNA) where: Base-Base interactions energy: -386.518 where: short stacking energy: -166.612 Base-Backbone interact. energy: 0.064 local terms energy: -163.050072 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -540.623249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.623249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.774347 (E_RNA) where: Base-Base interactions energy: -383.750 where: short stacking energy: -163.566 Base-Backbone interact. energy: 0.340 local terms energy: -157.364310 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -45.916 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: 400 Temperature: 1.000000 Total energy: -533.530309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.530309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.670654 (E_RNA) where: Base-Base interactions energy: -370.754 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.015 local terms energy: -162.901833 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -43.999 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: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -523.189546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.189546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.304213 (E_RNA) where: Base-Base interactions energy: -357.513 where: short stacking energy: -148.065 Base-Backbone interact. energy: -0.428 local terms energy: -165.363326 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -44.945 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: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -515.727795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.727795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.888783 (E_RNA) where: Base-Base interactions energy: -362.681 where: short stacking energy: -146.598 Base-Backbone interact. energy: -0.027 local terms energy: -153.180805 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -45.900 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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -501.547753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.547753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.117877 (E_RNA) where: Base-Base interactions energy: -350.656 where: short stacking energy: -150.714 Base-Backbone interact. energy: -0.162 local terms energy: -151.300205 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -43.136 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -495.843020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.843020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.022441 (E_RNA) where: Base-Base interactions energy: -351.828 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.290 local terms energy: -143.904889 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -41.891 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: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -468.836503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.836503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.722348 (E_RNA) where: Base-Base interactions energy: -334.714 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.456 local terms energy: -134.552823 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -455.130497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.130497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.110532 (E_RNA) where: Base-Base interactions energy: -326.398 where: short stacking energy: -130.761 Base-Backbone interact. energy: 1.350 local terms energy: -131.062546 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -448.286481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.286481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.691479 (E_RNA) where: Base-Base interactions energy: -321.890 where: short stacking energy: -122.288 Base-Backbone interact. energy: -0.926 local terms energy: -125.875919 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -30.688 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: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -553.228477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.228477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313771 (E_RNA) where: Base-Base interactions energy: -390.953 where: short stacking energy: -162.948 Base-Backbone interact. energy: 2.295 local terms energy: -164.655449 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -45.452 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: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -547.676411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.676411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.906864 (E_RNA) where: Base-Base interactions energy: -379.217 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.426 local terms energy: -168.263963 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -47.204 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: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -533.459822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.459822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.505556 (E_RNA) where: Base-Base interactions energy: -376.092 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.568 local terms energy: -156.845922 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -47.675 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: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -525.362306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.362306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.509110 (E_RNA) where: Base-Base interactions energy: -361.717 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.318 local terms energy: -163.474527 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -47.596 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: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -501.324083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.324083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.618234 (E_RNA) where: Base-Base interactions energy: -349.814 where: short stacking energy: -148.125 Base-Backbone interact. energy: -0.098 local terms energy: -151.706428 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -41.267 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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -483.028560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.028560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.254778 (E_RNA) where: Base-Base interactions energy: -343.029 where: short stacking energy: -129.494 Base-Backbone interact. energy: -0.452 local terms energy: -139.773656 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -31.897 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -493.257872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.257872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.603865 (E_RNA) where: Base-Base interactions energy: -355.684 where: short stacking energy: -148.089 Base-Backbone interact. energy: -0.200 local terms energy: -137.719880 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -42.526 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: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -472.659907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.659907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.060212 (E_RNA) where: Base-Base interactions energy: -334.503 where: short stacking energy: -130.266 Base-Backbone interact. energy: -0.401 local terms energy: -138.156270 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -35.828 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: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -455.286934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.286934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.660618 (E_RNA) where: Base-Base interactions energy: -328.160 where: short stacking energy: -130.463 Base-Backbone interact. energy: 0.044 local terms energy: -127.544994 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -28.606 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: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -464.069564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.069564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.320591 (E_RNA) where: Base-Base interactions energy: -321.897 where: short stacking energy: -129.894 Base-Backbone interact. energy: -0.245 local terms energy: -142.178061 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -37.501 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: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -554.322605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.322605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.554828 (E_RNA) where: Base-Base interactions energy: -380.555 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.833 local terms energy: -173.166784 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -47.849 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: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -547.533419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.533419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628292 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.205 local terms energy: -167.980260 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -522.564267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.564267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.682318 (E_RNA) where: Base-Base interactions energy: -369.266 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.018 local terms energy: -153.398627 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -41.614 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: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -519.612669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.612669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.005376 (E_RNA) where: Base-Base interactions energy: -370.365 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.826 local terms energy: -148.814617 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -42.912 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: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -489.817661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.817661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.270818 (E_RNA) where: Base-Base interactions energy: -338.956 where: short stacking energy: -143.603 Base-Backbone interact. energy: -0.777 local terms energy: -151.537747 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -476.797813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.797813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.461641 (E_RNA) where: Base-Base interactions energy: -333.587 where: short stacking energy: -135.031 Base-Backbone interact. energy: -1.433 local terms energy: -142.441715 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -33.894 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -484.268428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.268428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.680089 (E_RNA) where: Base-Base interactions energy: -336.973 where: short stacking energy: -133.315 Base-Backbone interact. energy: -0.479 local terms energy: -147.227869 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -34.791 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: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -479.429894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.429894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.650157 (E_RNA) where: Base-Base interactions energy: -341.726 where: short stacking energy: -134.910 Base-Backbone interact. energy: -0.220 local terms energy: -137.703861 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -35.056 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: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -439.304400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.304400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.710854 (E_RNA) where: Base-Base interactions energy: -307.290 where: short stacking energy: -111.837 Base-Backbone interact. energy: -0.728 local terms energy: -131.692744 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -28.838 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -456.590907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.590907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.791803 (E_RNA) where: Base-Base interactions energy: -328.678 where: short stacking energy: -126.858 Base-Backbone interact. energy: -0.022 local terms energy: -128.091833 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -35.832 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: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -547.703596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.703596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.843941 (E_RNA) where: Base-Base interactions energy: -379.045 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.082 local terms energy: -168.716446 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -43.391 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -544.316008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.316008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.322036 (E_RNA) where: Base-Base interactions energy: -382.005 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.302 local terms energy: -162.015747 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -531.763282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.763282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.853048 (E_RNA) where: Base-Base interactions energy: -374.736 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.003 local terms energy: -157.113575 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -512.477435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.477435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.814914 (E_RNA) where: Base-Base interactions energy: -365.382 where: short stacking energy: -154.907 Base-Backbone interact. energy: -0.381 local terms energy: -147.051873 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -41.331 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: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -499.092701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.092701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.381781 (E_RNA) where: Base-Base interactions energy: -345.036 where: short stacking energy: -147.926 Base-Backbone interact. energy: -0.744 local terms energy: -153.601352 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -40.465 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: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -492.397270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.397270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.535447 (E_RNA) where: Base-Base interactions energy: -358.871 where: short stacking energy: -147.804 Base-Backbone interact. energy: -0.715 local terms energy: -132.949103 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -39.832 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: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -474.439061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.439061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.998376 (E_RNA) where: Base-Base interactions energy: -329.354 where: short stacking energy: -134.616 Base-Backbone interact. energy: 0.715 local terms energy: -146.360155 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -36.838 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: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -478.895528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.895528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.201544 (E_RNA) where: Base-Base interactions energy: -348.888 where: short stacking energy: -140.268 Base-Backbone interact. energy: -0.156 local terms energy: -130.157053 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -464.281904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.281904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.720604 (E_RNA) where: Base-Base interactions energy: -326.418 where: short stacking energy: -125.465 Base-Backbone interact. energy: 0.363 local terms energy: -138.665045 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -453.034904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.034904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.330698 (E_RNA) where: Base-Base interactions energy: -330.993 where: short stacking energy: -134.214 Base-Backbone interact. energy: -0.882 local terms energy: -121.455488 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -43.334 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: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -554.723002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.723002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.950496 (E_RNA) where: Base-Base interactions energy: -384.854 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.053 local terms energy: -170.044087 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -48.340 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: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -538.753380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.753380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.878736 (E_RNA) where: Base-Base interactions energy: -373.411 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.709 local terms energy: -164.758519 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -46.318 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: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -524.141369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.141369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.708046 (E_RNA) where: Base-Base interactions energy: -374.164 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.267 local terms energy: -150.276584 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -518.764822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.764822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.891757 (E_RNA) where: Base-Base interactions energy: -372.037 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.111 local terms energy: -146.743413 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -489.950279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.950279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.228673 (E_RNA) where: Base-Base interactions energy: -362.041 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.348 local terms energy: -127.840290 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -34.087 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: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -487.693146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.693146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.928297 (E_RNA) where: Base-Base interactions energy: -352.565 where: short stacking energy: -140.588 Base-Backbone interact. energy: 0.203 local terms energy: -135.566598 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -36.250 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: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -499.878709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.878709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.434061 (E_RNA) where: Base-Base interactions energy: -347.063 where: short stacking energy: -144.628 Base-Backbone interact. energy: -0.406 local terms energy: -152.964807 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -44.127 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: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -446.421015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.421015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.016811 (E_RNA) where: Base-Base interactions energy: -314.420 where: short stacking energy: -120.965 Base-Backbone interact. energy: 1.960 local terms energy: -134.557201 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -458.260525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.260525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.754887 (E_RNA) where: Base-Base interactions energy: -328.712 where: short stacking energy: -134.159 Base-Backbone interact. energy: 2.921 local terms energy: -132.964059 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -37.690 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -448.723203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.723203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.147825 (E_RNA) where: Base-Base interactions energy: -320.292 where: short stacking energy: -121.868 Base-Backbone interact. energy: -0.248 local terms energy: -128.607823 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -32.881 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: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -554.299748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.299748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.527189 (E_RNA) where: Base-Base interactions energy: -378.155 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.046 local terms energy: -176.325720 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -47.146 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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -536.356293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.356293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.464122 (E_RNA) where: Base-Base interactions energy: -377.462 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.020 local terms energy: -158.982376 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -45.007 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: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -531.986641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.986641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.202936 (E_RNA) where: Base-Base interactions energy: -362.748 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.003 local terms energy: -169.452005 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -494.299602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.299602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.646032 (E_RNA) where: Base-Base interactions energy: -354.412 where: short stacking energy: -133.080 Base-Backbone interact. energy: -0.789 local terms energy: -139.444830 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -36.138 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: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -508.979147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.979147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.267745 (E_RNA) where: Base-Base interactions energy: -362.923 where: short stacking energy: -155.896 Base-Backbone interact. energy: 0.263 local terms energy: -146.608188 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -48.182 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: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -498.578198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.578198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.804174 (E_RNA) where: Base-Base interactions energy: -350.889 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.250 local terms energy: -147.665896 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -34.796 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: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -481.308218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.308218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.596006 (E_RNA) where: Base-Base interactions energy: -347.109 where: short stacking energy: -136.071 Base-Backbone interact. energy: -0.816 local terms energy: -133.671023 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -36.000 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: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -482.902206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.902206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.674313 (E_RNA) where: Base-Base interactions energy: -337.761 where: short stacking energy: -141.676 Base-Backbone interact. energy: -0.083 local terms energy: -145.830078 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -443.735312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.735312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.806934 (E_RNA) where: Base-Base interactions energy: -323.103 where: short stacking energy: -135.854 Base-Backbone interact. energy: 0.196 local terms energy: -120.899882 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -32.514 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: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -459.887222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.887222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.188419 (E_RNA) where: Base-Base interactions energy: -331.927 where: short stacking energy: -137.417 Base-Backbone interact. energy: 0.547 local terms energy: -128.807839 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -36.920 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: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -558.020783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.020783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.077571 (E_RNA) where: Base-Base interactions energy: -380.676 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.657 local terms energy: -176.744778 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -545.872759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.872759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.995494 (E_RNA) where: Base-Base interactions energy: -376.441 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.063 local terms energy: -169.492215 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -50.172 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: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -537.463786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.463786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.909191 (E_RNA) where: Base-Base interactions energy: -367.937 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.134 local terms energy: -169.838038 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -47.244 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: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -505.461728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.461728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.543424 (E_RNA) where: Base-Base interactions energy: -350.625 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.016 local terms energy: -154.902960 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -43.043 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: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -500.586010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.586010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.684415 (E_RNA) where: Base-Base interactions energy: -360.946 where: short stacking energy: -141.670 Base-Backbone interact. energy: -1.179 local terms energy: -138.559883 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -495.388723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.388723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.692714 (E_RNA) where: Base-Base interactions energy: -345.854 where: short stacking energy: -138.352 Base-Backbone interact. energy: -0.213 local terms energy: -149.624990 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -40.655 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: 406 Temperature: 1.200000 Total energy: -494.134520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.134520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.506461 (E_RNA) where: Base-Base interactions energy: -338.701 where: short stacking energy: -136.005 Base-Backbone interact. energy: -0.830 local terms energy: -154.976119 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -35.578 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: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -475.930230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.930230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.184168 (E_RNA) where: Base-Base interactions energy: -332.663 where: short stacking energy: -128.108 Base-Backbone interact. energy: -0.306 local terms energy: -143.215439 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -468.731725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.731725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.876077 (E_RNA) where: Base-Base interactions energy: -340.454 where: short stacking energy: -137.887 Base-Backbone interact. energy: 0.321 local terms energy: -128.743206 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -37.825 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: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -445.636245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.636245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.934221 (E_RNA) where: Base-Base interactions energy: -324.189 where: short stacking energy: -130.433 Base-Backbone interact. energy: -0.026 local terms energy: -121.718816 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -32.133 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: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -553.032620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.032620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.154208 (E_RNA) where: Base-Base interactions energy: -386.749 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.921 local terms energy: -165.484420 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -536.708604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.708604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.773225 (E_RNA) where: Base-Base interactions energy: -376.838 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.099 local terms energy: -159.836150 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -47.729 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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -543.647554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.647554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.893839 (E_RNA) where: Base-Base interactions energy: -372.890 where: short stacking energy: -159.910 Base-Backbone interact. energy: 1.300 local terms energy: -172.303776 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -48.977 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: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -507.932443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.932443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.495096 (E_RNA) where: Base-Base interactions energy: -352.956 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.492 local terms energy: -155.047688 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -491.781829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.781829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.115604 (E_RNA) where: Base-Base interactions energy: -345.878 where: short stacking energy: -147.374 Base-Backbone interact. energy: -0.144 local terms energy: -146.093510 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -39.711 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: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -498.417040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.417040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.754876 (E_RNA) where: Base-Base interactions energy: -353.221 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.659 local terms energy: -144.874394 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -39.423 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -492.748421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.748421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061285 (E_RNA) where: Base-Base interactions energy: -347.565 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.637 local terms energy: -144.858579 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -40.278 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: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -470.475009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.475009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.636068 (E_RNA) where: Base-Base interactions energy: -333.318 where: short stacking energy: -122.356 Base-Backbone interact. energy: 0.024 local terms energy: -137.342353 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -31.933 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: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -474.913706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.913706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.448657 (E_RNA) where: Base-Base interactions energy: -329.764 where: short stacking energy: -139.464 Base-Backbone interact. energy: -0.467 local terms energy: -145.217121 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -38.365 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: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -440.219296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.219296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.417762 (E_RNA) where: Base-Base interactions energy: -320.049 where: short stacking energy: -128.218 Base-Backbone interact. energy: -0.028 local terms energy: -120.340104 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -28.613 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: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -553.118805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.118805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.157859 (E_RNA) where: Base-Base interactions energy: -383.814 where: short stacking energy: -172.973 Base-Backbone interact. energy: -0.546 local terms energy: -168.797936 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -50.061 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: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -539.022416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.022416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.080096 (E_RNA) where: Base-Base interactions energy: -374.334 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.896 local terms energy: -163.849516 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -44.959 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: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -520.972365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.972365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.093566 (E_RNA) where: Base-Base interactions energy: -369.123 where: short stacking energy: -151.401 Base-Backbone interact. energy: -0.020 local terms energy: -151.949838 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -38.265 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: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -505.011882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.011882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.435798 (E_RNA) where: Base-Base interactions energy: -354.172 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.306 local terms energy: -150.957103 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -495.493077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.493077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.893995 (E_RNA) where: Base-Base interactions energy: -355.572 where: short stacking energy: -142.618 Base-Backbone interact. energy: -0.568 local terms energy: -139.754290 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -37.933 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: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -489.266949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.266949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.653866 (E_RNA) where: Base-Base interactions energy: -351.339 where: short stacking energy: -149.812 Base-Backbone interact. energy: -1.124 local terms energy: -137.190970 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -491.797025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.797025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.099118 (E_RNA) where: Base-Base interactions energy: -335.175 where: short stacking energy: -138.460 Base-Backbone interact. energy: -0.416 local terms energy: -156.508580 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -41.040 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: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -461.184646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.184646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.506163 (E_RNA) where: Base-Base interactions energy: -331.329 where: short stacking energy: -131.197 Base-Backbone interact. energy: -0.020 local terms energy: -130.157259 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -32.724 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -489.264576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.264576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.331875 (E_RNA) where: Base-Base interactions energy: -339.707 where: short stacking energy: -129.676 Base-Backbone interact. energy: 0.226 local terms energy: -149.851475 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -33.539 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: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -455.183779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.183779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.854654 (E_RNA) where: Base-Base interactions energy: -323.062 where: short stacking energy: -126.769 Base-Backbone interact. energy: -0.377 local terms energy: -132.415205 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -564.186965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.186965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.241134 (E_RNA) where: Base-Base interactions energy: -388.593 where: short stacking energy: -169.815 Base-Backbone interact. energy: -1.086 local terms energy: -174.561536 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -544.298384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.298384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.438827 (E_RNA) where: Base-Base interactions energy: -379.480 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.184 local terms energy: -164.775121 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -48.542 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: 409 Temperature: 1.000000 Total energy: -544.081268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.081268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.221012 (E_RNA) where: Base-Base interactions energy: -379.330 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.008 local terms energy: -164.882802 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -48.018 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: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -512.014502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.014502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.453028 (E_RNA) where: Base-Base interactions energy: -351.700 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.045 local terms energy: -160.707425 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -41.073 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: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -504.989037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.989037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.658868 (E_RNA) where: Base-Base interactions energy: -354.854 where: short stacking energy: -155.361 Base-Backbone interact. energy: 0.108 local terms energy: -150.912749 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -43.184 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: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -486.924391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.924391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.087120 (E_RNA) where: Base-Base interactions energy: -351.123 where: short stacking energy: -137.861 Base-Backbone interact. energy: -0.788 local terms energy: -135.175494 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -33.064 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: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -483.958714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.958714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.186623 (E_RNA) where: Base-Base interactions energy: -348.313 where: short stacking energy: -144.126 Base-Backbone interact. energy: -0.383 local terms energy: -135.490691 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -468.136008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.136008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.002511 (E_RNA) where: Base-Base interactions energy: -323.378 where: short stacking energy: -139.461 Base-Backbone interact. energy: -0.271 local terms energy: -145.354069 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -464.911138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.911138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.056377 (E_RNA) where: Base-Base interactions energy: -316.207 where: short stacking energy: -129.085 Base-Backbone interact. energy: 0.459 local terms energy: -149.308640 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -35.639 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: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -449.450943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.450943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.542336 (E_RNA) where: Base-Base interactions energy: -320.680 where: short stacking energy: -129.161 Base-Backbone interact. energy: 0.120 local terms energy: -128.983159 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -32.502 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: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -553.196005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.196005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.251149 (E_RNA) where: Base-Base interactions energy: -386.673 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.717 local terms energy: -165.860991 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -545.284224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.284224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.404424 (E_RNA) where: Base-Base interactions energy: -373.122 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.003 local terms energy: -172.279070 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.732 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -535.811022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.811022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.954729 (E_RNA) where: Base-Base interactions energy: -375.927 where: short stacking energy: -161.184 Base-Backbone interact. energy: -0.078 local terms energy: -159.949445 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -47.262 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: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -515.685061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.685061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.845531 (E_RNA) where: Base-Base interactions energy: -357.095 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.065 local terms energy: -158.685765 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -40.279 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: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -497.482230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.482230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.841257 (E_RNA) where: Base-Base interactions energy: -347.974 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.246 local terms energy: -149.621173 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -33.854 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: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -476.120173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.120173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.722104 (E_RNA) where: Base-Base interactions energy: -347.903 where: short stacking energy: -134.801 Base-Backbone interact. energy: 1.967 local terms energy: -130.786003 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -470.429424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.429424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.742735 (E_RNA) where: Base-Base interactions energy: -343.874 where: short stacking energy: -138.955 Base-Backbone interact. energy: -0.335 local terms energy: -126.534222 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -36.292 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: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -481.528193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.528193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.707675 (E_RNA) where: Base-Base interactions energy: -340.821 where: short stacking energy: -139.104 Base-Backbone interact. energy: -0.074 local terms energy: -140.812738 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -40.026 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: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -456.099718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.099718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.580098 (E_RNA) where: Base-Base interactions energy: -325.566 where: short stacking energy: -136.410 Base-Backbone interact. energy: 0.645 local terms energy: -131.659799 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -33.820 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: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -467.253573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.253573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.766514 (E_RNA) where: Base-Base interactions energy: -321.285 where: short stacking energy: -134.132 Base-Backbone interact. energy: -0.098 local terms energy: -146.384117 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -36.329 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -555.008858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.008858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.091677 (E_RNA) where: Base-Base interactions energy: -392.578 where: short stacking energy: -175.077 Base-Backbone interact. energy: -0.291 local terms energy: -162.223107 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.083 (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: 411 Temperature: 0.950000 Total energy: -524.722002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.722002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.948443 (E_RNA) where: Base-Base interactions energy: -368.748 where: short stacking energy: -162.224 Base-Backbone interact. energy: 0.123 local terms energy: -156.323680 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -46.107 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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -538.800372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.800372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.879003 (E_RNA) where: Base-Base interactions energy: -374.897 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.068 local terms energy: -163.914182 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -536.339249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.339249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.536028 (E_RNA) where: Base-Base interactions energy: -378.951 where: short stacking energy: -163.940 Base-Backbone interact. energy: 0.045 local terms energy: -157.630607 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -46.051 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: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -507.795514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.795514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.931428 (E_RNA) where: Base-Base interactions energy: -363.067 where: short stacking energy: -157.870 Base-Backbone interact. energy: 0.730 local terms energy: -145.593590 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -43.858 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: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -486.970911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.970911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.293671 (E_RNA) where: Base-Base interactions energy: -336.549 where: short stacking energy: -131.972 Base-Backbone interact. energy: -1.306 local terms energy: -149.439253 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -43.278 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: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -495.246548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.246548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.775878 (E_RNA) where: Base-Base interactions energy: -345.698 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.874 local terms energy: -149.203737 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -43.637 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -472.935655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.935655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.320663 (E_RNA) where: Base-Base interactions energy: -341.483 where: short stacking energy: -136.493 Base-Backbone interact. energy: -0.273 local terms energy: -131.564726 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -41.689 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: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -459.527907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.527907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.630596 (E_RNA) where: Base-Base interactions energy: -331.147 where: short stacking energy: -132.988 Base-Backbone interact. energy: 0.096 local terms energy: -128.579439 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -39.225 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: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -456.702974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.702974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.869566 (E_RNA) where: Base-Base interactions energy: -330.491 where: short stacking energy: -126.533 Base-Backbone interact. energy: -1.618 local terms energy: -124.760511 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -32.255 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: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -545.380796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.380796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.643789 (E_RNA) where: Base-Base interactions energy: -371.940 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.324 local terms energy: -173.379952 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -48.786 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -540.872807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.872807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.972389 (E_RNA) where: Base-Base interactions energy: -377.285 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.138 local terms energy: -163.549727 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -47.494 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: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -526.213583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.213583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.621612 (E_RNA) where: Base-Base interactions energy: -371.372 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.116 local terms energy: -155.133461 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -46.693 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: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -512.435644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.435644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.555482 (E_RNA) where: Base-Base interactions energy: -366.026 where: short stacking energy: -145.497 Base-Backbone interact. energy: 0.694 local terms energy: -147.223258 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -35.521 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: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -512.587783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.587783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.759198 (E_RNA) where: Base-Base interactions energy: -359.698 where: short stacking energy: -156.744 Base-Backbone interact. energy: 0.113 local terms energy: -153.174569 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -43.047 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: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -486.943177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.943177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.122571 (E_RNA) where: Base-Base interactions energy: -344.099 where: short stacking energy: -137.921 Base-Backbone interact. energy: -0.480 local terms energy: -142.543815 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -37.781 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: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -474.833371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.833371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.017965 (E_RNA) where: Base-Base interactions energy: -339.160 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.897 local terms energy: -134.961892 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -31.878 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -473.398043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.398043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.086381 (E_RNA) where: Base-Base interactions energy: -331.928 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.098 local terms energy: -142.059798 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -34.578 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: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -460.121998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.121998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.688512 (E_RNA) where: Base-Base interactions energy: -322.316 where: short stacking energy: -127.511 Base-Backbone interact. energy: -0.702 local terms energy: -137.670407 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -36.643 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: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -471.201984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.201984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.265636 (E_RNA) where: Base-Base interactions energy: -333.057 where: short stacking energy: -133.295 Base-Backbone interact. energy: -0.140 local terms energy: -138.069439 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -550.922043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.922043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.953126 (E_RNA) where: Base-Base interactions energy: -382.090 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.019 local terms energy: -168.844817 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -47.085 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: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -545.935144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.935144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.254349 (E_RNA) where: Base-Base interactions energy: -380.307 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.201 local terms energy: -165.746905 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -48.731 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: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -527.774744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.774744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.885754 (E_RNA) where: Base-Base interactions energy: -367.823 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.019 local terms energy: -160.043840 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -42.927 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: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -512.102098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.102098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.150047 (E_RNA) where: Base-Base interactions energy: -359.071 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.029 local terms energy: -153.050281 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -44.757 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: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -499.213977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.213977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.755897 (E_RNA) where: Base-Base interactions energy: -349.077 where: short stacking energy: -146.437 Base-Backbone interact. energy: -0.522 local terms energy: -150.156380 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -38.545 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: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -482.457712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.457712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.604950 (E_RNA) where: Base-Base interactions energy: -338.591 where: short stacking energy: -131.129 Base-Backbone interact. energy: -0.157 local terms energy: -143.857319 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -42.723 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: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -480.524427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.524427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.870351 (E_RNA) where: Base-Base interactions energy: -341.023 where: short stacking energy: -132.294 Base-Backbone interact. energy: -0.582 local terms energy: -139.265555 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -37.025 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: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -489.707536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.707536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.540624 (E_RNA) where: Base-Base interactions energy: -337.989 where: short stacking energy: -139.212 Base-Backbone interact. energy: -0.657 local terms energy: -151.894624 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -468.403848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.403848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.620396 (E_RNA) where: Base-Base interactions energy: -326.245 where: short stacking energy: -129.804 Base-Backbone interact. energy: -0.424 local terms energy: -141.951086 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -37.069 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: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -460.732239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.732239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.200378 (E_RNA) where: Base-Base interactions energy: -330.185 where: short stacking energy: -136.624 Base-Backbone interact. energy: -0.048 local terms energy: -130.967234 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -40.104 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: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -552.056112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.056112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.147762 (E_RNA) where: Base-Base interactions energy: -383.797 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.090 local terms energy: -168.260781 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.525 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: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -533.643551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.643551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.753000 (E_RNA) where: Base-Base interactions energy: -375.186 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.025 local terms energy: -158.541709 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -43.309 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: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -522.217232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.217232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.217232 (E_RNA) where: Base-Base interactions energy: -361.195 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.789 local terms energy: -160.233084 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -511.537243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.537243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.624381 (E_RNA) where: Base-Base interactions energy: -358.635 where: short stacking energy: -150.392 Base-Backbone interact. energy: -0.819 local terms energy: -152.170423 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -39.126 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: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -489.910882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.910882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.163271 (E_RNA) where: Base-Base interactions energy: -346.859 where: short stacking energy: -134.704 Base-Backbone interact. energy: -0.433 local terms energy: -142.871761 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -36.146 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: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -508.242893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.242893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.716073 (E_RNA) where: Base-Base interactions energy: -366.694 where: short stacking energy: -151.377 Base-Backbone interact. energy: -1.002 local terms energy: -141.019696 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -476.012548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.012548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.599353 (E_RNA) where: Base-Base interactions energy: -341.748 where: short stacking energy: -133.412 Base-Backbone interact. energy: 1.669 local terms energy: -136.519724 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -35.943 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: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -478.171512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.171512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.406679 (E_RNA) where: Base-Base interactions energy: -342.798 where: short stacking energy: -144.501 Base-Backbone interact. energy: -1.020 local terms energy: -134.589020 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -36.299 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: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -462.132839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.132839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.436132 (E_RNA) where: Base-Base interactions energy: -335.276 where: short stacking energy: -136.267 Base-Backbone interact. energy: -0.251 local terms energy: -126.909697 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -30.949 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: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -440.916694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.916694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.842113 (E_RNA) where: Base-Base interactions energy: -305.327 where: short stacking energy: -119.703 Base-Backbone interact. energy: 1.814 local terms energy: -138.328859 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -548.499212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.499212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.807815 (E_RNA) where: Base-Base interactions energy: -385.054 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.728 local terms energy: -163.025280 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -48.463 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: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -519.509126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.509126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.629055 (E_RNA) where: Base-Base interactions energy: -362.893 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.005 local terms energy: -156.730671 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -38.098 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: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -518.060903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.060903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.121365 (E_RNA) where: Base-Base interactions energy: -359.987 where: short stacking energy: -148.975 Base-Backbone interact. energy: -1.197 local terms energy: -156.937340 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -510.829224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.829224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.117153 (E_RNA) where: Base-Base interactions energy: -358.183 where: short stacking energy: -145.822 Base-Backbone interact. energy: -0.075 local terms energy: -152.859322 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -40.922 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: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -514.109656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.109656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.201521 (E_RNA) where: Base-Base interactions energy: -358.779 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.443 local terms energy: -154.979485 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -41.222 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: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -494.911901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.911901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.286908 (E_RNA) where: Base-Base interactions energy: -356.093 where: short stacking energy: -148.911 Base-Backbone interact. energy: -0.254 local terms energy: -138.940567 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -36.224 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: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -477.270219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.270219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.679316 (E_RNA) where: Base-Base interactions energy: -344.566 where: short stacking energy: -134.627 Base-Backbone interact. energy: -0.105 local terms energy: -133.008833 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -456.248596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.248596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.426317 (E_RNA) where: Base-Base interactions energy: -332.722 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.332 local terms energy: -123.371634 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -32.857 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: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -462.411897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.411897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.730146 (E_RNA) where: Base-Base interactions energy: -331.029 where: short stacking energy: -126.767 Base-Backbone interact. energy: -0.138 local terms energy: -131.563623 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -444.009862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.009862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.294988 (E_RNA) where: Base-Base interactions energy: -317.055 where: short stacking energy: -130.717 Base-Backbone interact. energy: -0.056 local terms energy: -127.184099 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -36.551 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: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -551.943711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.943711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.161154 (E_RNA) where: Base-Base interactions energy: -375.003 where: short stacking energy: -164.237 Base-Backbone interact. energy: 0.406 local terms energy: -177.564520 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -45.296 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: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -540.827645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.827645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.097653 (E_RNA) where: Base-Base interactions energy: -379.946 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.613 local terms energy: -160.538629 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -47.471 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: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -521.172150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.172150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.428597 (E_RNA) where: Base-Base interactions energy: -364.234 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.454 local terms energy: -156.740719 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -46.601 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: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -498.769773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.769773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.908309 (E_RNA) where: Base-Base interactions energy: -352.043 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.019 local terms energy: -146.846072 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -40.425 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: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -510.869482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.869482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.270278 (E_RNA) where: Base-Base interactions energy: -358.395 where: short stacking energy: -146.218 Base-Backbone interact. energy: -0.854 local terms energy: -152.021612 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -36.533 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: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -497.214747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.214747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.410824 (E_RNA) where: Base-Base interactions energy: -349.171 where: short stacking energy: -137.285 Base-Backbone interact. energy: -0.699 local terms energy: -147.540453 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -482.894750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.894750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.165829 (E_RNA) where: Base-Base interactions energy: -343.550 where: short stacking energy: -137.386 Base-Backbone interact. energy: -0.369 local terms energy: -139.246841 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -42.052 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: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -470.300767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.300767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.860697 (E_RNA) where: Base-Base interactions energy: -335.308 where: short stacking energy: -137.319 Base-Backbone interact. energy: -0.063 local terms energy: -135.489899 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -473.605534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.605534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.785053 (E_RNA) where: Base-Base interactions energy: -324.345 where: short stacking energy: -131.816 Base-Backbone interact. energy: -0.113 local terms energy: -149.327457 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -35.185 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: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -456.437059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.437059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.929188 (E_RNA) where: Base-Base interactions energy: -320.319 where: short stacking energy: -125.820 Base-Backbone interact. energy: -0.158 local terms energy: -136.451918 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -35.620 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: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -556.342418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.342418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.448781 (E_RNA) where: Base-Base interactions energy: -378.405 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.027 local terms energy: -178.016434 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -50.828 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: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -536.550237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.550237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.787331 (E_RNA) where: Base-Base interactions energy: -366.531 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.302 local terms energy: -169.953825 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -47.349 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: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -541.455629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.455629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.548554 (E_RNA) where: Base-Base interactions energy: -378.169 where: short stacking energy: -163.473 Base-Backbone interact. energy: 0.633 local terms energy: -164.012255 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -44.760 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: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -524.857207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.857207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.024612 (E_RNA) where: Base-Base interactions energy: -363.638 where: short stacking energy: -148.402 Base-Backbone interact. energy: 1.573 local terms energy: -162.959520 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -41.745 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: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -496.315646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.315646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.496769 (E_RNA) where: Base-Base interactions energy: -350.027 where: short stacking energy: -145.208 Base-Backbone interact. energy: -1.113 local terms energy: -145.356219 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -41.161 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: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -493.827836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.827836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.887294 (E_RNA) where: Base-Base interactions energy: -354.750 where: short stacking energy: -136.172 Base-Backbone interact. energy: 2.144 local terms energy: -141.281394 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -33.696 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -480.096313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.096313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.480844 (E_RNA) where: Base-Base interactions energy: -341.278 where: short stacking energy: -131.098 Base-Backbone interact. energy: -0.759 local terms energy: -138.443452 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -36.328 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: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -466.212185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.212185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.405007 (E_RNA) where: Base-Base interactions energy: -343.799 where: short stacking energy: -136.093 Base-Backbone interact. energy: -0.234 local terms energy: -122.372056 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -26.181 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: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -462.422037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.422037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.794695 (E_RNA) where: Base-Base interactions energy: -342.489 where: short stacking energy: -141.057 Base-Backbone interact. energy: 2.285 local terms energy: -122.590128 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -33.760 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: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -448.857960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.857960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.473763 (E_RNA) where: Base-Base interactions energy: -309.102 where: short stacking energy: -123.497 Base-Backbone interact. energy: -0.590 local terms energy: -139.781786 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -539.115164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.115164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.392173 (E_RNA) where: Base-Base interactions energy: -379.950 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.675 local terms energy: -158.767046 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -45.000 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: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -541.314844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.314844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.409675 (E_RNA) where: Base-Base interactions energy: -376.528 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.107 local terms energy: -164.774383 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -530.619551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.619551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.053851 (E_RNA) where: Base-Base interactions energy: -368.101 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.378 local terms energy: -162.574631 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -526.595550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.595550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.977825 (E_RNA) where: Base-Base interactions energy: -371.851 where: short stacking energy: -157.189 Base-Backbone interact. energy: 0.387 local terms energy: -155.514023 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -42.309 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: 418 Temperature: 1.100000 Total energy: -509.876875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.876875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.138924 (E_RNA) where: Base-Base interactions energy: -373.042 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.350 local terms energy: -136.746809 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -38.432 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: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -492.868364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.868364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.198326 (E_RNA) where: Base-Base interactions energy: -346.962 where: short stacking energy: -137.687 Base-Backbone interact. energy: -0.315 local terms energy: -145.920893 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -40.563 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: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -462.947427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.947427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.186382 (E_RNA) where: Base-Base interactions energy: -323.229 where: short stacking energy: -125.268 Base-Backbone interact. energy: -0.427 local terms energy: -139.530050 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -480.132227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.132227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.343999 (E_RNA) where: Base-Base interactions energy: -335.005 where: short stacking energy: -147.227 Base-Backbone interact. energy: -0.088 local terms energy: -146.251044 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -467.406378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.406378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.546465 (E_RNA) where: Base-Base interactions energy: -345.352 where: short stacking energy: -128.848 Base-Backbone interact. energy: 1.009 local terms energy: -123.203460 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -33.984 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -459.276150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.276150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.571671 (E_RNA) where: Base-Base interactions energy: -322.864 where: short stacking energy: -130.115 Base-Backbone interact. energy: 0.164 local terms energy: -136.871710 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -35.799 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: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -535.223751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.223751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.394620 (E_RNA) where: Base-Base interactions energy: -372.584 where: short stacking energy: -153.410 Base-Backbone interact. energy: -1.724 local terms energy: -161.086420 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -42.989 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: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -532.323994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.323994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.534576 (E_RNA) where: Base-Base interactions energy: -381.097 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.009 local terms energy: -151.428514 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -541.773883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.773883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.082171 (E_RNA) where: Base-Base interactions energy: -385.231 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.004 local terms energy: -156.847017 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -44.939 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: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -527.067042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.067042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.301317 (E_RNA) where: Base-Base interactions energy: -363.512 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.560 local terms energy: -163.229419 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -42.529 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: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -515.145215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.145215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.595338 (E_RNA) where: Base-Base interactions energy: -363.981 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.036 local terms energy: -151.577827 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -45.202 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: 419 Temperature: 1.150000 Total energy: -488.305028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.305028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.818812 (E_RNA) where: Base-Base interactions energy: -351.631 where: short stacking energy: -134.299 Base-Backbone interact. energy: -0.545 local terms energy: -136.642702 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -475.450236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.450236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.848741 (E_RNA) where: Base-Base interactions energy: -337.722 where: short stacking energy: -136.468 Base-Backbone interact. energy: -0.309 local terms energy: -137.817442 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -34.961 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: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -481.712306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.712306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.869648 (E_RNA) where: Base-Base interactions energy: -340.245 where: short stacking energy: -139.743 Base-Backbone interact. energy: -0.011 local terms energy: -141.613544 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -39.080 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: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -451.716152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.716152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.224666 (E_RNA) where: Base-Base interactions energy: -314.281 where: short stacking energy: -120.019 Base-Backbone interact. energy: -0.187 local terms energy: -137.756654 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -449.498693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.498693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.784269 (E_RNA) where: Base-Base interactions energy: -310.601 where: short stacking energy: -123.273 Base-Backbone interact. energy: 1.627 local terms energy: -140.810630 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -34.228 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: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -543.097361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.097361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.290328 (E_RNA) where: Base-Base interactions energy: -374.710 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.205 local terms energy: -168.374972 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -48.467 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: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -531.649812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.649812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.733626 (E_RNA) where: Base-Base interactions energy: -367.890 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.004 local terms energy: -163.839168 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -44.886 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: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -518.650826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.650826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.939298 (E_RNA) where: Base-Base interactions energy: -373.517 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.253 local terms energy: -145.169338 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -520.338508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.338508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.391727 (E_RNA) where: Base-Base interactions energy: -367.308 where: short stacking energy: -160.098 Base-Backbone interact. energy: 0.968 local terms energy: -154.051480 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -498.602892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.602892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.696856 (E_RNA) where: Base-Base interactions energy: -356.445 where: short stacking energy: -146.609 Base-Backbone interact. energy: 1.594 local terms energy: -143.845533 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -38.896 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: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -495.313591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.313591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.398424 (E_RNA) where: Base-Base interactions energy: -351.578 where: short stacking energy: -139.971 Base-Backbone interact. energy: 1.771 local terms energy: -145.591161 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -36.066 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: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -481.468360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.468360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.409415 (E_RNA) where: Base-Base interactions energy: -337.292 where: short stacking energy: -139.487 Base-Backbone interact. energy: -0.779 local terms energy: -144.339049 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -38.527 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: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -463.298407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.298407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.507297 (E_RNA) where: Base-Base interactions energy: -329.758 where: short stacking energy: -131.439 Base-Backbone interact. energy: -0.266 local terms energy: -133.483199 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -36.272 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: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -461.508140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.508140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.206200 (E_RNA) where: Base-Base interactions energy: -327.992 where: short stacking energy: -127.704 Base-Backbone interact. energy: -0.451 local terms energy: -133.763295 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -37.047 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: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -447.064965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.064965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.193612 (E_RNA) where: Base-Base interactions energy: -325.292 where: short stacking energy: -136.659 Base-Backbone interact. energy: -0.019 local terms energy: -121.882263 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -37.609 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: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -534.673287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.673287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.993071 (E_RNA) where: Base-Base interactions energy: -368.558 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.159 local terms energy: -166.276737 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -45.005 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: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -538.041190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.041190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.335717 (E_RNA) where: Base-Base interactions energy: -378.905 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.274 local terms energy: -159.156723 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -529.104359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.104359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.218654 (E_RNA) where: Base-Base interactions energy: -368.166 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.214 local terms energy: -160.838578 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -44.621 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: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -513.113065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.113065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.331344 (E_RNA) where: Base-Base interactions energy: -361.552 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.170 local terms energy: -151.608462 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -39.566 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: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -481.347549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.347549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.608296 (E_RNA) where: Base-Base interactions energy: -337.030 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.593 local terms energy: -143.985442 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -491.339077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.339077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.342808 (E_RNA) where: Base-Base interactions energy: -356.799 where: short stacking energy: -142.272 Base-Backbone interact. energy: -1.126 local terms energy: -133.417694 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -477.261474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.261474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.671448 (E_RNA) where: Base-Base interactions energy: -339.860 where: short stacking energy: -138.753 Base-Backbone interact. energy: -0.452 local terms energy: -137.359121 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -41.142 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: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -488.220815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.220815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.538125 (E_RNA) where: Base-Base interactions energy: -338.382 where: short stacking energy: -135.059 Base-Backbone interact. energy: -0.355 local terms energy: -149.801212 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -40.574 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -460.842664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.842664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.361758 (E_RNA) where: Base-Base interactions energy: -330.427 where: short stacking energy: -121.220 Base-Backbone interact. energy: -1.147 local terms energy: -129.787554 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -466.682145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.682145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.084001 (E_RNA) where: Base-Base interactions energy: -332.788 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.311 local terms energy: -133.984616 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -551.431130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.431130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.537276 (E_RNA) where: Base-Base interactions energy: -383.831 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.077 local terms energy: -167.628792 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -47.620 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: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -529.854600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.854600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.080261 (E_RNA) where: Base-Base interactions energy: -377.948 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.356 local terms energy: -151.776844 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -40.155 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: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -520.661330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.661330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.830465 (E_RNA) where: Base-Base interactions energy: -373.295 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.745 local terms energy: -146.790896 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -43.640 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: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -513.666802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.666802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.733493 (E_RNA) where: Base-Base interactions energy: -363.043 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.082 local terms energy: -150.608717 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -44.096 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: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -515.362151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.362151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.473167 (E_RNA) where: Base-Base interactions energy: -371.158 where: short stacking energy: -147.529 Base-Backbone interact. energy: -0.998 local terms energy: -143.317042 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -38.432 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: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -482.393440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.393440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.573755 (E_RNA) where: Base-Base interactions energy: -348.737 where: short stacking energy: -126.911 Base-Backbone interact. energy: -0.758 local terms energy: -133.079077 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -28.478 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: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -493.903371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.903371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.212628 (E_RNA) where: Base-Base interactions energy: -345.268 where: short stacking energy: -150.646 Base-Backbone interact. energy: -0.349 local terms energy: -148.596254 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -490.876107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.876107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.544711 (E_RNA) where: Base-Base interactions energy: -346.899 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.335 local terms energy: -144.310644 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -464.395721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.395721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.532759 (E_RNA) where: Base-Base interactions energy: -321.180 where: short stacking energy: -130.367 Base-Backbone interact. energy: -0.081 local terms energy: -143.271112 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -443.173625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.173625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.820072 (E_RNA) where: Base-Base interactions energy: -317.243 where: short stacking energy: -128.984 Base-Backbone interact. energy: -0.839 local terms energy: -125.738210 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -34.000 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: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -542.526864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.526864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.574537 (E_RNA) where: Base-Base interactions energy: -371.686 where: short stacking energy: -162.527 Base-Backbone interact. energy: 0.304 local terms energy: -171.192372 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -44.185 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: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -552.080846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.080846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.089846 (E_RNA) where: Base-Base interactions energy: -386.955 where: short stacking energy: -162.211 Base-Backbone interact. energy: 0.504 local terms energy: -165.638365 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -527.984159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.984159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.495610 (E_RNA) where: Base-Base interactions energy: -369.373 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.327 local terms energy: -158.795560 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -43.409 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: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -521.799811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.799811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.256566 (E_RNA) where: Base-Base interactions energy: -364.556 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.120 local terms energy: -157.580220 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -522.479432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.479432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.658276 (E_RNA) where: Base-Base interactions energy: -368.860 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.001 local terms energy: -153.796761 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -47.968 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: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -501.345701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.345701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.548417 (E_RNA) where: Base-Base interactions energy: -352.823 where: short stacking energy: -149.024 Base-Backbone interact. energy: -0.292 local terms energy: -148.433454 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -40.947 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: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -481.736531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.736531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.082565 (E_RNA) where: Base-Base interactions energy: -342.994 where: short stacking energy: -143.714 Base-Backbone interact. energy: -0.101 local terms energy: -138.987747 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -38.110 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: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -485.145855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.145855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.450437 (E_RNA) where: Base-Base interactions energy: -340.407 where: short stacking energy: -144.993 Base-Backbone interact. energy: -0.929 local terms energy: -144.114067 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -462.601628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.601628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.822550 (E_RNA) where: Base-Base interactions energy: -326.892 where: short stacking energy: -130.329 Base-Backbone interact. energy: -0.158 local terms energy: -135.773132 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -37.332 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -429.745194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.745194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.979158 (E_RNA) where: Base-Base interactions energy: -309.675 where: short stacking energy: -121.053 Base-Backbone interact. energy: -0.580 local terms energy: -119.723939 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -24.317 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: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -562.412678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.412678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.579872 (E_RNA) where: Base-Base interactions energy: -386.371 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.671 local terms energy: -175.537769 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -48.968 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: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -550.800180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.800180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.899872 (E_RNA) where: Base-Base interactions energy: -373.672 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.268 local terms energy: -176.959195 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -49.474 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: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -524.776354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.776354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.854696 (E_RNA) where: Base-Base interactions energy: -374.255 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.153 local terms energy: -150.446515 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -523.111876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.111876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.208371 (E_RNA) where: Base-Base interactions energy: -364.634 where: short stacking energy: -153.100 Base-Backbone interact. energy: 1.447 local terms energy: -160.020951 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -514.471338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.471338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.640290 (E_RNA) where: Base-Base interactions energy: -367.168 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.040 local terms energy: -147.432781 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -488.836686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.836686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.853191 (E_RNA) where: Base-Base interactions energy: -342.901 where: short stacking energy: -136.656 Base-Backbone interact. energy: -0.250 local terms energy: -145.702331 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -485.752713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.752713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.209628 (E_RNA) where: Base-Base interactions energy: -341.831 where: short stacking energy: -144.046 Base-Backbone interact. energy: -1.058 local terms energy: -143.320710 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -469.682715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.682715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.937167 (E_RNA) where: Base-Base interactions energy: -336.249 where: short stacking energy: -135.064 Base-Backbone interact. energy: 0.071 local terms energy: -133.758992 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -441.100383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.100383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.277445 (E_RNA) where: Base-Base interactions energy: -322.243 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.608 local terms energy: -118.426600 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -26.929 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: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -459.641655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.641655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.868723 (E_RNA) where: Base-Base interactions energy: -331.632 where: short stacking energy: -139.641 Base-Backbone interact. energy: 0.428 local terms energy: -128.665371 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -41.241 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: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -549.443133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.443133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.519158 (E_RNA) where: Base-Base interactions energy: -383.621 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.140 local terms energy: -165.758545 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -44.833 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: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -539.878291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.878291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.951192 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.578 local terms energy: -162.196091 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -45.246 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: 425 Temperature: 1.000000 Total energy: -524.431274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.431274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.877372 (E_RNA) where: Base-Base interactions energy: -361.266 where: short stacking energy: -153.782 Base-Backbone interact. energy: -0.278 local terms energy: -163.334198 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -40.599 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: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -522.934780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.934780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.283688 (E_RNA) where: Base-Base interactions energy: -371.570 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.211 local terms energy: -151.502659 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -44.303 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: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -517.447655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.447655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.812684 (E_RNA) where: Base-Base interactions energy: -363.384 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.020 local terms energy: -154.408889 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -42.258 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: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -491.892334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.892334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.126954 (E_RNA) where: Base-Base interactions energy: -343.478 where: short stacking energy: -141.273 Base-Backbone interact. energy: -0.411 local terms energy: -148.237412 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -40.306 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: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -484.204595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.204595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.707116 (E_RNA) where: Base-Base interactions energy: -341.419 where: short stacking energy: -137.458 Base-Backbone interact. energy: -0.181 local terms energy: -143.107596 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -30.823 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: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -470.424596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.424596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.020977 (E_RNA) where: Base-Base interactions energy: -331.447 where: short stacking energy: -134.439 Base-Backbone interact. energy: 0.870 local terms energy: -140.444442 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -474.177409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.177409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.526729 (E_RNA) where: Base-Base interactions energy: -334.863 where: short stacking energy: -141.554 Base-Backbone interact. energy: -1.057 local terms energy: -138.606597 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -42.197 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: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -450.511367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.511367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.036658 (E_RNA) where: Base-Base interactions energy: -328.806 where: short stacking energy: -123.940 Base-Backbone interact. energy: 0.234 local terms energy: -122.464786 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -27.562 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: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -543.426987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.426987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.702792 (E_RNA) where: Base-Base interactions energy: -382.558 where: short stacking energy: -165.649 Base-Backbone interact. energy: 0.440 local terms energy: -161.585355 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -45.482 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: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -529.114361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.114361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.233970 (E_RNA) where: Base-Base interactions energy: -373.966 where: short stacking energy: -159.589 Base-Backbone interact. energy: 2.491 local terms energy: -157.758993 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -44.863 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: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -528.398241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.398241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.519687 (E_RNA) where: Base-Base interactions energy: -362.521 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.986 local terms energy: -165.012699 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -37.477 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: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -502.233125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.233125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.838610 (E_RNA) where: Base-Base interactions energy: -347.518 where: short stacking energy: -137.341 Base-Backbone interact. energy: -0.379 local terms energy: -154.941040 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -505.959562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.959562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.232744 (E_RNA) where: Base-Base interactions energy: -354.052 where: short stacking energy: -153.306 Base-Backbone interact. energy: -0.704 local terms energy: -151.476940 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -41.585 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: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -486.242907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.242907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.379106 (E_RNA) where: Base-Base interactions energy: -339.141 where: short stacking energy: -136.576 Base-Backbone interact. energy: -0.495 local terms energy: -146.743443 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -41.263 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: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -471.448725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.448725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.277906 (E_RNA) where: Base-Base interactions energy: -337.107 where: short stacking energy: -138.857 Base-Backbone interact. energy: -0.306 local terms energy: -134.864804 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -482.960855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.960855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.391027 (E_RNA) where: Base-Base interactions energy: -346.670 where: short stacking energy: -146.331 Base-Backbone interact. energy: 0.963 local terms energy: -137.683124 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -40.066 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: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -475.758226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.758226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.177190 (E_RNA) where: Base-Base interactions energy: -336.948 where: short stacking energy: -130.402 Base-Backbone interact. energy: -0.822 local terms energy: -138.408118 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -34.148 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: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -457.110040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.110040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.797339 (E_RNA) where: Base-Base interactions energy: -317.697 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.198 local terms energy: -139.902124 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -33.345 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: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -544.891227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.891227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.086822 (E_RNA) where: Base-Base interactions energy: -375.879 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.580 local terms energy: -168.627886 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -536.037069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.037069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.243454 (E_RNA) where: Base-Base interactions energy: -380.214 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.175 local terms energy: -155.853896 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -43.443 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: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -543.786785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.786785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.982071 (E_RNA) where: Base-Base interactions energy: -379.351 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.161 local terms energy: -164.469928 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -49.876 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: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -494.208032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.208032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.429486 (E_RNA) where: Base-Base interactions energy: -357.489 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.579 local terms energy: -136.361472 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -35.834 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: 427 Temperature: 1.100000 Total energy: -506.314272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.314272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.552893 (E_RNA) where: Base-Base interactions energy: -360.918 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.148 local terms energy: -145.486664 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -41.792 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: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -474.560526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.560526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.134399 (E_RNA) where: Base-Base interactions energy: -323.635 where: short stacking energy: -123.888 Base-Backbone interact. energy: -0.239 local terms energy: -151.260747 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -36.832 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: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -466.175305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.175305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.401468 (E_RNA) where: Base-Base interactions energy: -332.954 where: short stacking energy: -134.959 Base-Backbone interact. energy: -1.716 local terms energy: -131.731392 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -31.850 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: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -464.966011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.966011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.154430 (E_RNA) where: Base-Base interactions energy: -330.749 where: short stacking energy: -124.632 Base-Backbone interact. energy: -0.963 local terms energy: -133.442508 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -36.977 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: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -468.815354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.815354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.299998 (E_RNA) where: Base-Base interactions energy: -327.347 where: short stacking energy: -138.372 Base-Backbone interact. energy: -0.110 local terms energy: -141.842631 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -442.311627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.311627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.934150 (E_RNA) where: Base-Base interactions energy: -329.966 where: short stacking energy: -128.848 Base-Backbone interact. energy: -0.052 local terms energy: -112.916391 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -35.485 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: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -534.693028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.693028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.874893 (E_RNA) where: Base-Base interactions energy: -380.953 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.381 local terms energy: -153.540008 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -42.056 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: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -539.954219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.954219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.135503 (E_RNA) where: Base-Base interactions energy: -379.389 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.026 local terms energy: -160.720854 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.625 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: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -534.546465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.546465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.180196 (E_RNA) where: Base-Base interactions energy: -370.413 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.017 local terms energy: -164.749759 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -499.834455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.834455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.920982 (E_RNA) where: Base-Base interactions energy: -345.108 where: short stacking energy: -139.359 Base-Backbone interact. energy: -1.554 local terms energy: -153.258678 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -38.835 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: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -510.951362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.951362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.177459 (E_RNA) where: Base-Base interactions energy: -364.155 where: short stacking energy: -150.815 Base-Backbone interact. energy: -1.272 local terms energy: -145.750925 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -46.927 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: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -493.378781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.378781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.581837 (E_RNA) where: Base-Base interactions energy: -350.676 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.622 local terms energy: -142.284229 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -33.843 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: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -486.558505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.558505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.893061 (E_RNA) where: Base-Base interactions energy: -340.596 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.117 local terms energy: -146.179908 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -39.741 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: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -469.626443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.626443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.117052 (E_RNA) where: Base-Base interactions energy: -328.568 where: short stacking energy: -130.346 Base-Backbone interact. energy: -0.448 local terms energy: -141.101680 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -39.430 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: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -456.535063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.535063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.802934 (E_RNA) where: Base-Base interactions energy: -324.873 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.128 local terms energy: -131.801961 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -40.620 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: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -437.269060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.269060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.854167 (E_RNA) where: Base-Base interactions energy: -310.743 where: short stacking energy: -112.528 Base-Backbone interact. energy: 1.017 local terms energy: -128.127816 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -534.360607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.360607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.436001 (E_RNA) where: Base-Base interactions energy: -375.369 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.463 local terms energy: -158.604061 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -39.980 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: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -546.131155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.131155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.233351 (E_RNA) where: Base-Base interactions energy: -382.354 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.190 local terms energy: -163.689284 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -48.218 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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -521.911088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.911088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.130703 (E_RNA) where: Base-Base interactions energy: -365.944 where: short stacking energy: -152.626 Base-Backbone interact. energy: -1.738 local terms energy: -154.448570 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -507.857331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.857331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.090406 (E_RNA) where: Base-Base interactions energy: -360.200 where: short stacking energy: -146.345 Base-Backbone interact. energy: -0.321 local terms energy: -147.569927 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -38.152 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: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -518.135955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.135955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.464936 (E_RNA) where: Base-Base interactions energy: -361.126 where: short stacking energy: -146.871 Base-Backbone interact. energy: -0.465 local terms energy: -156.873111 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -47.348 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: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -490.216822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.216822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.547744 (E_RNA) where: Base-Base interactions energy: -355.623 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.005 local terms energy: -134.919522 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -473.833180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.833180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.278042 (E_RNA) where: Base-Base interactions energy: -331.543 where: short stacking energy: -135.773 Base-Backbone interact. energy: 0.293 local terms energy: -143.028053 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -40.360 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: 429 Temperature: 1.250000 Total energy: -487.468907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.468907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.118961 (E_RNA) where: Base-Base interactions energy: -342.496 where: short stacking energy: -141.805 Base-Backbone interact. energy: -1.361 local terms energy: -144.262143 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -42.169 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: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -470.657375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.657375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.135448 (E_RNA) where: Base-Base interactions energy: -334.736 where: short stacking energy: -136.522 Base-Backbone interact. energy: -0.564 local terms energy: -135.835184 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -44.430 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: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -445.491226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.491226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.948435 (E_RNA) where: Base-Base interactions energy: -313.177 where: short stacking energy: -119.691 Base-Backbone interact. energy: -0.508 local terms energy: -132.263016 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -545.029451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.029451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.238118 (E_RNA) where: Base-Base interactions energy: -386.586 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.469 local terms energy: -158.182938 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -47.145 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: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -538.858859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.858859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.306928 (E_RNA) where: Base-Base interactions energy: -384.859 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.085 local terms energy: -154.362989 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -513.780575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.780575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.877422 (E_RNA) where: Base-Base interactions energy: -363.766 where: short stacking energy: -145.493 Base-Backbone interact. energy: 0.063 local terms energy: -150.174926 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -41.044 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: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -517.224995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.224995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.531836 (E_RNA) where: Base-Base interactions energy: -369.277 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.329 local terms energy: -147.925083 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -46.873 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: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -513.970903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.970903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.169637 (E_RNA) where: Base-Base interactions energy: -361.833 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.432 local terms energy: -151.904702 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -485.836621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.836621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.233858 (E_RNA) where: Base-Base interactions energy: -347.268 where: short stacking energy: -145.756 Base-Backbone interact. energy: 1.086 local terms energy: -140.051979 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -489.891154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.891154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.048986 (E_RNA) where: Base-Base interactions energy: -346.334 where: short stacking energy: -149.638 Base-Backbone interact. energy: -0.538 local terms energy: -143.176761 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -40.820 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: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -457.116686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.116686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.946848 (E_RNA) where: Base-Base interactions energy: -324.477 where: short stacking energy: -134.309 Base-Backbone interact. energy: -0.175 local terms energy: -133.295258 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -35.686 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: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -460.060470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.060470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.389028 (E_RNA) where: Base-Base interactions energy: -324.306 where: short stacking energy: -119.988 Base-Backbone interact. energy: -0.806 local terms energy: -135.276646 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -33.867 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: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -458.493141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.493141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.724507 (E_RNA) where: Base-Base interactions energy: -326.755 where: short stacking energy: -128.690 Base-Backbone interact. energy: 0.131 local terms energy: -132.100151 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -40.462 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: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -543.131010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.131010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.345860 (E_RNA) where: Base-Base interactions energy: -380.362 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.245 local terms energy: -162.738319 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -48.444 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: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -536.374271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.374271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.659725 (E_RNA) where: Base-Base interactions energy: -373.344 where: short stacking energy: -152.137 Base-Backbone interact. energy: -0.152 local terms energy: -163.163869 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -538.555817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.555817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.578325 (E_RNA) where: Base-Base interactions energy: -371.674 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.120 local terms energy: -166.784436 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.023 (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: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -522.010848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.010848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.133715 (E_RNA) where: Base-Base interactions energy: -361.513 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.121 local terms energy: -160.499500 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -510.259943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.259943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.663344 (E_RNA) where: Base-Base interactions energy: -354.012 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.101 local terms energy: -156.550515 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -43.082 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: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -487.659878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.659878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.875988 (E_RNA) where: Base-Base interactions energy: -334.998 where: short stacking energy: -137.844 Base-Backbone interact. energy: -0.015 local terms energy: -152.863307 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -37.789 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: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -491.604042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.604042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.758783 (E_RNA) where: Base-Base interactions energy: -345.714 where: short stacking energy: -141.268 Base-Backbone interact. energy: -0.626 local terms energy: -145.418777 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -37.254 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: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -484.535310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.535310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.727878 (E_RNA) where: Base-Base interactions energy: -346.124 where: short stacking energy: -131.263 Base-Backbone interact. energy: -0.206 local terms energy: -138.398106 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -34.313 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: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -460.886244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.886244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.988948 (E_RNA) where: Base-Base interactions energy: -318.817 where: short stacking energy: -123.482 Base-Backbone interact. energy: -0.414 local terms energy: -141.757834 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -33.525 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: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -447.481094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.481094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.656009 (E_RNA) where: Base-Base interactions energy: -330.017 where: short stacking energy: -129.631 Base-Backbone interact. energy: 2.408 local terms energy: -120.047740 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -555.009789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.009789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.103460 (E_RNA) where: Base-Base interactions energy: -387.823 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.238 local terms energy: -167.042852 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.173 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: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -540.326112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.326112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.454275 (E_RNA) where: Base-Base interactions energy: -380.301 where: short stacking energy: -150.358 Base-Backbone interact. energy: 3.772 local terms energy: -163.925284 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -42.262 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: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -517.286305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.286305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.505480 (E_RNA) where: Base-Base interactions energy: -364.341 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.104 local terms energy: -153.059695 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -523.710418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.710418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.873140 (E_RNA) where: Base-Base interactions energy: -371.284 where: short stacking energy: -153.023 Base-Backbone interact. energy: 0.500 local terms energy: -153.088698 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -40.680 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: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -512.279152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.279152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.526179 (E_RNA) where: Base-Base interactions energy: -369.916 where: short stacking energy: -149.435 Base-Backbone interact. energy: -0.378 local terms energy: -142.232051 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -502.840804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.840804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.153563 (E_RNA) where: Base-Base interactions energy: -361.886 where: short stacking energy: -149.938 Base-Backbone interact. energy: -0.233 local terms energy: -141.034081 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -44.513 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: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -491.316238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.316238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.688207 (E_RNA) where: Base-Base interactions energy: -347.313 where: short stacking energy: -139.801 Base-Backbone interact. energy: -0.324 local terms energy: -144.051058 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -36.798 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: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -459.403275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.403275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.877009 (E_RNA) where: Base-Base interactions energy: -323.554 where: short stacking energy: -133.744 Base-Backbone interact. energy: 0.675 local terms energy: -136.998779 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -478.491564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.491564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.904894 (E_RNA) where: Base-Base interactions energy: -349.576 where: short stacking energy: -141.049 Base-Backbone interact. energy: -1.025 local terms energy: -128.303192 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -33.934 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: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -453.073674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.073674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.610780 (E_RNA) where: Base-Base interactions energy: -323.200 where: short stacking energy: -131.467 Base-Backbone interact. energy: -0.206 local terms energy: -130.204421 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -33.717 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: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -555.335557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.335557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.442105 (E_RNA) where: Base-Base interactions energy: -385.221 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.457 local terms energy: -169.764267 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.960 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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -549.499430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.499430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.618698 (E_RNA) where: Base-Base interactions energy: -381.702 where: short stacking energy: -160.769 Base-Backbone interact. energy: -1.628 local terms energy: -166.287923 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.119 (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: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -528.956517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.956517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.127369 (E_RNA) where: Base-Base interactions energy: -373.877 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.042 local terms energy: -155.208192 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -43.979 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: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -506.212211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.212211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.310373 (E_RNA) where: Base-Base interactions energy: -353.228 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.318 local terms energy: -152.764611 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -501.510925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.510925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.690563 (E_RNA) where: Base-Base interactions energy: -356.531 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.711 local terms energy: -144.448761 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -44.952 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: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -477.091555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.091555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.304825 (E_RNA) where: Base-Base interactions energy: -336.839 where: short stacking energy: -125.116 Base-Backbone interact. energy: 3.687 local terms energy: -144.152955 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -31.719 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: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -487.674480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.674480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.032540 (E_RNA) where: Base-Base interactions energy: -340.390 where: short stacking energy: -134.047 Base-Backbone interact. energy: -0.205 local terms energy: -147.437589 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -39.985 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: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -476.716649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.716649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.974445 (E_RNA) where: Base-Base interactions energy: -339.681 where: short stacking energy: -138.176 Base-Backbone interact. energy: -0.072 local terms energy: -137.221716 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -463.508207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.508207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.082886 (E_RNA) where: Base-Base interactions energy: -320.209 where: short stacking energy: -123.961 Base-Backbone interact. energy: -0.361 local terms energy: -143.512970 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -456.813817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.813817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.189651 (E_RNA) where: Base-Base interactions energy: -331.027 where: short stacking energy: -131.274 Base-Backbone interact. energy: -0.969 local terms energy: -125.193349 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -33.753 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: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -548.076044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.076044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.147300 (E_RNA) where: Base-Base interactions energy: -383.241 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.105 local terms energy: -164.801552 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -47.575 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: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -553.302656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.302656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.328130 (E_RNA) where: Base-Base interactions energy: -381.321 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.004 local terms energy: -172.003392 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.025 (S_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: 434 Temperature: 1.000000 Total energy: -528.380202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.380202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.462044 (E_RNA) where: Base-Base interactions energy: -370.074 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.339 local terms energy: -158.048699 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -48.135 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: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -515.231848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.231848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.684749 (E_RNA) where: Base-Base interactions energy: -357.649 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.817 local terms energy: -157.219349 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -41.181 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: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -503.509047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.509047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.685746 (E_RNA) where: Base-Base interactions energy: -342.308 where: short stacking energy: -143.088 Base-Backbone interact. energy: -0.155 local terms energy: -161.222710 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -39.347 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: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -496.227562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.227562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.700332 (E_RNA) where: Base-Base interactions energy: -355.511 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.077 local terms energy: -141.112349 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -481.000201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.000201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.272388 (E_RNA) where: Base-Base interactions energy: -344.929 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.708 local terms energy: -135.635442 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -32.829 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: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -493.247283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.247283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.649913 (E_RNA) where: Base-Base interactions energy: -338.927 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.178 local terms energy: -154.545332 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -44.641 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: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -468.592562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.592562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.081014 (E_RNA) where: Base-Base interactions energy: -330.452 where: short stacking energy: -129.108 Base-Backbone interact. energy: -0.492 local terms energy: -138.137694 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -33.741 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: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -454.538867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.538867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.757449 (E_RNA) where: Base-Base interactions energy: -332.232 where: short stacking energy: -136.058 Base-Backbone interact. energy: 1.983 local terms energy: -124.509185 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -36.934 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: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -556.807552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.807552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.987655 (E_RNA) where: Base-Base interactions energy: -386.491 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.022 local terms energy: -170.474603 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -49.577 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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -552.801096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.801096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.013374 (E_RNA) where: Base-Base interactions energy: -386.409 where: short stacking energy: -173.822 Base-Backbone interact. energy: -1.471 local terms energy: -165.134066 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -46.988 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: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -541.054537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.054537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.136660 (E_RNA) where: Base-Base interactions energy: -379.109 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.001 local terms energy: -162.026686 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -47.549 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: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -526.464400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.464400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.613174 (E_RNA) where: Base-Base interactions energy: -363.583 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.039 local terms energy: -162.991137 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -42.397 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: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -514.802800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.802800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.045800 (E_RNA) where: Base-Base interactions energy: -367.207 where: short stacking energy: -162.638 Base-Backbone interact. energy: -1.034 local terms energy: -146.804295 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -44.531 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: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -508.844012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.844012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.201698 (E_RNA) where: Base-Base interactions energy: -353.668 where: short stacking energy: -142.105 Base-Backbone interact. energy: -0.020 local terms energy: -155.514284 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -42.635 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: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -486.968793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.968793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.269511 (E_RNA) where: Base-Base interactions energy: -348.910 where: short stacking energy: -144.860 Base-Backbone interact. energy: -0.364 local terms energy: -137.994907 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -42.546 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: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -454.707689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.707689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.037865 (E_RNA) where: Base-Base interactions energy: -322.424 where: short stacking energy: -129.166 Base-Backbone interact. energy: -0.719 local terms energy: -131.894488 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -39.652 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: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -457.655512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.655512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.171031 (E_RNA) where: Base-Base interactions energy: -326.120 where: short stacking energy: -131.052 Base-Backbone interact. energy: -0.298 local terms energy: -131.753263 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -35.866 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: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -452.302916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.302916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.550045 (E_RNA) where: Base-Base interactions energy: -326.821 where: short stacking energy: -125.452 Base-Backbone interact. energy: -0.631 local terms energy: -125.097719 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -33.351 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: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -549.437430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.437430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.646905 (E_RNA) where: Base-Base interactions energy: -386.609 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.041 local terms energy: -162.996941 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.844 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: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -540.372682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.372682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.721714 (E_RNA) where: Base-Base interactions energy: -377.707 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.062 local terms energy: -162.952877 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.667 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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -542.632511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.632511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.832690 (E_RNA) where: Base-Base interactions energy: -378.810 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.005 local terms energy: -164.017230 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -50.009 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: 436 Temperature: 1.050000 Total energy: -510.364957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.364957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.508119 (E_RNA) where: Base-Base interactions energy: -358.649 where: short stacking energy: -149.113 Base-Backbone interact. energy: -0.069 local terms energy: -151.790266 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -41.959 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: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -496.429901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.429901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.458421 (E_RNA) where: Base-Base interactions energy: -356.973 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.585 local terms energy: -138.901149 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.029 (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: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -504.307538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.307538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.633766 (E_RNA) where: Base-Base interactions energy: -354.993 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.272 local terms energy: -149.368396 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -486.263538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.263538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.762188 (E_RNA) where: Base-Base interactions energy: -348.707 where: short stacking energy: -141.625 Base-Backbone interact. energy: -0.132 local terms energy: -137.923105 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -464.286415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.286415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.410237 (E_RNA) where: Base-Base interactions energy: -336.177 where: short stacking energy: -137.533 Base-Backbone interact. energy: 0.437 local terms energy: -128.669911 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -37.001 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: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -458.149329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.149329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.327907 (E_RNA) where: Base-Base interactions energy: -321.293 where: short stacking energy: -137.520 Base-Backbone interact. energy: -0.557 local terms energy: -136.477431 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -40.742 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: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -458.511963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.511963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.080865 (E_RNA) where: Base-Base interactions energy: -327.776 where: short stacking energy: -127.671 Base-Backbone interact. energy: -0.337 local terms energy: -130.967144 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -557.318751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.318751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.386185 (E_RNA) where: Base-Base interactions energy: -393.392 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.252 local terms energy: -163.742178 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -46.485 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: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -540.342504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.342504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.407205 (E_RNA) where: Base-Base interactions energy: -377.744 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.725 local terms energy: -161.938091 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -48.390 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: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -536.955190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.955190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.536289 (E_RNA) where: Base-Base interactions energy: -373.762 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.011 local terms energy: -163.763408 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -507.612023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.612023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.938289 (E_RNA) where: Base-Base interactions energy: -364.116 where: short stacking energy: -138.024 Base-Backbone interact. energy: -0.276 local terms energy: -143.546949 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -506.127352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.127352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.444852 (E_RNA) where: Base-Base interactions energy: -357.168 where: short stacking energy: -146.893 Base-Backbone interact. energy: -0.009 local terms energy: -149.267312 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -480.898958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.898958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.134134 (E_RNA) where: Base-Base interactions energy: -345.843 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.676 local terms energy: -134.615814 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -35.349 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: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -482.302694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.302694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.070011 (E_RNA) where: Base-Base interactions energy: -334.079 where: short stacking energy: -133.042 Base-Backbone interact. energy: -0.118 local terms energy: -148.873269 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -39.317 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: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -471.028412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.028412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.473583 (E_RNA) where: Base-Base interactions energy: -339.212 where: short stacking energy: -138.471 Base-Backbone interact. energy: -0.352 local terms energy: -131.909570 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -33.669 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -451.108251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.108251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.323026 (E_RNA) where: Base-Base interactions energy: -321.421 where: short stacking energy: -133.645 Base-Backbone interact. energy: -0.779 local terms energy: -130.122974 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -443.113084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.113084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.467376 (E_RNA) where: Base-Base interactions energy: -334.751 where: short stacking energy: -130.075 Base-Backbone interact. energy: -0.797 local terms energy: -107.919738 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -11.690 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -26.109 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: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -547.812042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.812042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.363704 (E_RNA) where: Base-Base interactions energy: -376.600 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.233 local terms energy: -171.530959 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -44.190 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: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -527.871002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.871002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.265058 (E_RNA) where: Base-Base interactions energy: -371.554 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.420 local terms energy: -156.291091 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -533.781327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.781327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.955507 (E_RNA) where: Base-Base interactions energy: -369.820 where: short stacking energy: -165.767 Base-Backbone interact. energy: 0.241 local terms energy: -164.376102 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -46.561 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -510.861538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.861538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.997769 (E_RNA) where: Base-Base interactions energy: -355.194 where: short stacking energy: -143.668 Base-Backbone interact. energy: -0.681 local terms energy: -155.122159 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -41.013 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: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -489.253201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.253201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.491292 (E_RNA) where: Base-Base interactions energy: -350.199 where: short stacking energy: -144.351 Base-Backbone interact. energy: -0.997 local terms energy: -138.295593 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -39.032 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: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -492.266095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.266095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.479084 (E_RNA) where: Base-Base interactions energy: -348.134 where: short stacking energy: -135.174 Base-Backbone interact. energy: -1.161 local terms energy: -143.183903 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -35.238 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: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -474.028082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.028082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.309082 (E_RNA) where: Base-Base interactions energy: -331.367 where: short stacking energy: -130.884 Base-Backbone interact. energy: -0.883 local terms energy: -142.058905 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -34.936 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: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -465.172604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.172604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.479814 (E_RNA) where: Base-Base interactions energy: -332.862 where: short stacking energy: -136.157 Base-Backbone interact. energy: -0.286 local terms energy: -132.331677 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -35.343 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: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -442.430660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.430660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.813568 (E_RNA) where: Base-Base interactions energy: -307.406 where: short stacking energy: -117.104 Base-Backbone interact. energy: -0.240 local terms energy: -135.168018 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -35.607 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: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -442.600667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.600667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.927634 (E_RNA) where: Base-Base interactions energy: -312.334 where: short stacking energy: -125.613 Base-Backbone interact. energy: -0.386 local terms energy: -130.208435 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -34.951 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: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -549.526654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.526654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.585687 (E_RNA) where: Base-Base interactions energy: -387.124 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.288 local terms energy: -162.173846 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -44.783 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: 439 Temperature: 0.950000 Total energy: -547.365310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.365310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.723921 (E_RNA) where: Base-Base interactions energy: -381.439 where: short stacking energy: -169.998 Base-Backbone interact. energy: 1.426 local terms energy: -167.711143 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -46.458 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: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -521.424823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.424823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.579180 (E_RNA) where: Base-Base interactions energy: -365.209 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.105 local terms energy: -156.265413 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -43.869 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: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -520.049597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.049597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.223671 (E_RNA) where: Base-Base interactions energy: -361.540 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.345 local terms energy: -158.338715 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -42.852 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: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -515.238503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.238503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.644386 (E_RNA) where: Base-Base interactions energy: -356.325 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.011 local terms energy: -159.308519 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.641 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: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -482.885446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.885446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.125644 (E_RNA) where: Base-Base interactions energy: -342.352 where: short stacking energy: -136.820 Base-Backbone interact. energy: -0.472 local terms energy: -140.302272 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -478.431254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.431254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.537566 (E_RNA) where: Base-Base interactions energy: -334.937 where: short stacking energy: -126.527 Base-Backbone interact. energy: -0.231 local terms energy: -143.368987 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -32.335 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: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -487.556751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.556751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.578374 (E_RNA) where: Base-Base interactions energy: -345.458 where: short stacking energy: -134.889 Base-Backbone interact. energy: -0.147 local terms energy: -141.972839 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -35.175 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: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -456.379890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.379890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.849441 (E_RNA) where: Base-Base interactions energy: -336.792 where: short stacking energy: -135.580 Base-Backbone interact. energy: -0.053 local terms energy: -120.004370 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -37.026 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: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -431.438875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.438875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.813542 (E_RNA) where: Base-Base interactions energy: -316.405 where: short stacking energy: -121.419 Base-Backbone interact. energy: 3.221 local terms energy: -118.628999 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -553.932685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.932685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.156197 (E_RNA) where: Base-Base interactions energy: -389.211 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.180 local terms energy: -164.765023 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -533.197348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.197348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.234510 (E_RNA) where: Base-Base interactions energy: -370.193 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.208 local terms energy: -162.833838 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -531.492535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.492535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.685388 (E_RNA) where: Base-Base interactions energy: -370.908 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.067 local terms energy: -160.710207 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -48.849 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: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -522.733306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.733306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.862905 (E_RNA) where: Base-Base interactions energy: -357.652 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.074 local terms energy: -165.136792 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -507.152946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.152946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.407551 (E_RNA) where: Base-Base interactions energy: -357.895 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.704 local terms energy: -148.809240 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -40.555 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: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -496.731126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.731126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.811847 (E_RNA) where: Base-Base interactions energy: -360.631 where: short stacking energy: -146.114 Base-Backbone interact. energy: -0.546 local terms energy: -135.634088 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -481.423831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.423831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.508295 (E_RNA) where: Base-Base interactions energy: -337.218 where: short stacking energy: -137.849 Base-Backbone interact. energy: -0.614 local terms energy: -143.677006 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -35.408 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: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -470.502711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.502711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.970021 (E_RNA) where: Base-Base interactions energy: -332.503 where: short stacking energy: -134.819 Base-Backbone interact. energy: 0.262 local terms energy: -138.728639 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -41.980 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: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -454.411818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.411818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.717397 (E_RNA) where: Base-Base interactions energy: -320.556 where: short stacking energy: -130.650 Base-Backbone interact. energy: -0.728 local terms energy: -133.434196 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -33.103 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: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -464.101899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.101899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.682179 (E_RNA) where: Base-Base interactions energy: -321.819 where: short stacking energy: -133.671 Base-Backbone interact. energy: -0.148 local terms energy: -142.714694 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -33.651 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: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -551.056445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.056445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.067832 (E_RNA) where: Base-Base interactions energy: -394.280 where: short stacking energy: -167.061 Base-Backbone interact. energy: 2.209 local terms energy: -158.997154 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -533.532799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.532799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.681911 (E_RNA) where: Base-Base interactions energy: -380.680 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.971 local terms energy: -152.030063 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -42.486 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: 441 Temperature: 1.000000 Total energy: -532.282974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.282974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.370080 (E_RNA) where: Base-Base interactions energy: -376.757 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.001 local terms energy: -155.611971 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -47.547 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: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -537.179762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.179762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.615300 (E_RNA) where: Base-Base interactions energy: -376.134 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.960 local terms energy: -160.520987 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -48.613 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: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -516.388522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.388522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.547274 (E_RNA) where: Base-Base interactions energy: -370.275 where: short stacking energy: -161.974 Base-Backbone interact. energy: 2.059 local terms energy: -148.330616 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -45.648 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: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -492.675621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.675621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.801961 (E_RNA) where: Base-Base interactions energy: -350.262 where: short stacking energy: -137.005 Base-Backbone interact. energy: -0.341 local terms energy: -142.198716 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -36.095 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: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -493.244731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.244731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.601133 (E_RNA) where: Base-Base interactions energy: -349.761 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.308 local terms energy: -143.532076 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -37.659 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: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -475.247388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.247388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.522633 (E_RNA) where: Base-Base interactions energy: -337.586 where: short stacking energy: -138.755 Base-Backbone interact. energy: -0.182 local terms energy: -137.755041 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -462.461154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.461154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.799118 (E_RNA) where: Base-Base interactions energy: -330.159 where: short stacking energy: -135.530 Base-Backbone interact. energy: 0.375 local terms energy: -133.015242 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -37.732 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: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -453.624583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.624583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.111365 (E_RNA) where: Base-Base interactions energy: -319.223 where: short stacking energy: -126.559 Base-Backbone interact. energy: -0.512 local terms energy: -134.375787 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -31.836 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: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -554.435529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.435529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.611948 (E_RNA) where: Base-Base interactions energy: -392.167 where: short stacking energy: -160.082 Base-Backbone interact. energy: -1.337 local terms energy: -161.107531 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -40.368 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: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -533.657130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.657130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.877419 (E_RNA) where: Base-Base interactions energy: -377.678 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.313 local terms energy: -155.887360 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -41.180 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -533.451110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.451110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.544889 (E_RNA) where: Base-Base interactions energy: -373.822 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.063 local terms energy: -159.659763 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -44.160 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: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -530.977769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.977769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.251083 (E_RNA) where: Base-Base interactions energy: -366.111 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.003 local terms energy: -165.137086 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -42.780 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: 442 Temperature: 1.100000 Total energy: -510.470705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.470705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.709077 (E_RNA) where: Base-Base interactions energy: -363.686 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.493 local terms energy: -146.530298 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -44.318 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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -499.236413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.236413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.381984 (E_RNA) where: Base-Base interactions energy: -350.788 where: short stacking energy: -144.374 Base-Backbone interact. energy: -0.113 local terms energy: -148.481518 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -37.330 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: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -496.642783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.642783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.139253 (E_RNA) where: Base-Base interactions energy: -358.646 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.207 local terms energy: -138.286134 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -41.076 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: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -477.632709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.632709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.393386 (E_RNA) where: Base-Base interactions energy: -332.243 where: short stacking energy: -143.293 Base-Backbone interact. energy: -0.407 local terms energy: -145.743839 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -44.210 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: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -450.778967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.778967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.483232 (E_RNA) where: Base-Base interactions energy: -326.709 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.506 local terms energy: -124.268603 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -451.600670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.600670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.210497 (E_RNA) where: Base-Base interactions energy: -322.223 where: short stacking energy: -129.486 Base-Backbone interact. energy: -0.444 local terms energy: -129.543846 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -550.412455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.412455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527462 (E_RNA) where: Base-Base interactions energy: -387.519 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.339 local terms energy: -162.668929 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -41.922 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: 443 Temperature: 0.950000 Total energy: -533.026340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.026340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.209809 (E_RNA) where: Base-Base interactions energy: -370.000 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.033 local terms energy: -163.176129 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -43.367 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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -510.671047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.671047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.021877 (E_RNA) where: Base-Base interactions energy: -357.285 where: short stacking energy: -148.512 Base-Backbone interact. energy: -0.651 local terms energy: -153.086426 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -36.890 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: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -510.326755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.326755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.377043 (E_RNA) where: Base-Base interactions energy: -357.652 where: short stacking energy: -149.934 Base-Backbone interact. energy: -0.007 local terms energy: -152.718269 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -42.535 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: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -501.570282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.570282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.854726 (E_RNA) where: Base-Base interactions energy: -357.978 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.071 local terms energy: -143.806489 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -38.298 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: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -495.016367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.016367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.268815 (E_RNA) where: Base-Base interactions energy: -351.942 where: short stacking energy: -149.180 Base-Backbone interact. energy: 0.730 local terms energy: -144.056411 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -40.649 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: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -487.666062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.666062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.051524 (E_RNA) where: Base-Base interactions energy: -349.330 where: short stacking energy: -140.247 Base-Backbone interact. energy: -0.096 local terms energy: -138.626167 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -42.767 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: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -486.957043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.957043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.361063 (E_RNA) where: Base-Base interactions energy: -340.960 where: short stacking energy: -146.974 Base-Backbone interact. energy: -0.036 local terms energy: -146.364990 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -469.432588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.432588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.683981 (E_RNA) where: Base-Base interactions energy: -344.054 where: short stacking energy: -136.668 Base-Backbone interact. energy: -0.106 local terms energy: -125.524029 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -38.638 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: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -459.410190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.410190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.595753 (E_RNA) where: Base-Base interactions energy: -330.464 where: short stacking energy: -125.168 Base-Backbone interact. energy: -0.614 local terms energy: -128.517516 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -26.659 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: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -557.757108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.757108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.037676 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.018 local terms energy: -155.421300 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -532.772707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.772707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.891126 (E_RNA) where: Base-Base interactions energy: -377.051 where: short stacking energy: -158.487 Base-Backbone interact. energy: -0.651 local terms energy: -155.189363 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -42.109 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: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -530.934595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.934595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.184565 (E_RNA) where: Base-Base interactions energy: -363.098 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.058 local terms energy: -168.027759 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -516.721831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.721831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.071191 (E_RNA) where: Base-Base interactions energy: -371.221 where: short stacking energy: -166.885 Base-Backbone interact. energy: 0.019 local terms energy: -145.868693 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -43.584 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: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -527.612840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.612840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.740695 (E_RNA) where: Base-Base interactions energy: -362.950 where: short stacking energy: -155.622 Base-Backbone interact. energy: -0.508 local terms energy: -164.282625 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -41.476 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: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -497.875096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.875096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.121358 (E_RNA) where: Base-Base interactions energy: -342.561 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.004 local terms energy: -155.556039 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -45.922 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: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -470.368864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.368864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.623678 (E_RNA) where: Base-Base interactions energy: -334.112 where: short stacking energy: -130.209 Base-Backbone interact. energy: -1.816 local terms energy: -134.696326 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -32.271 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: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -471.345590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.345590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.465912 (E_RNA) where: Base-Base interactions energy: -339.445 where: short stacking energy: -137.881 Base-Backbone interact. energy: -0.883 local terms energy: -131.138028 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -43.076 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: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -451.045039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.045039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.657590 (E_RNA) where: Base-Base interactions energy: -320.012 where: short stacking energy: -129.493 Base-Backbone interact. energy: -0.142 local terms energy: -131.504033 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -459.913709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.913709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.284427 (E_RNA) where: Base-Base interactions energy: -328.646 where: short stacking energy: -135.556 Base-Backbone interact. energy: 0.288 local terms energy: -131.926901 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -537.815493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.815493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.847563 (E_RNA) where: Base-Base interactions energy: -386.157 where: short stacking energy: -162.570 Base-Backbone interact. energy: 0.020 local terms energy: -151.710596 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -532.750852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.750852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.973063 (E_RNA) where: Base-Base interactions energy: -370.104 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.116 local terms energy: -162.752639 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -47.157 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: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -527.957076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.957076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.147482 (E_RNA) where: Base-Base interactions energy: -363.124 where: short stacking energy: -153.652 Base-Backbone interact. energy: 0.617 local terms energy: -165.640480 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -42.901 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: 445 Temperature: 1.050000 Total energy: -531.322293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.322293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.636583 (E_RNA) where: Base-Base interactions energy: -365.306 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.164 local terms energy: -166.166590 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -46.255 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: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -501.780153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.780153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.941022 (E_RNA) where: Base-Base interactions energy: -345.245 where: short stacking energy: -136.967 Base-Backbone interact. energy: -0.250 local terms energy: -156.446359 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -40.785 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: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -477.352711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.352711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.677443 (E_RNA) where: Base-Base interactions energy: -336.145 where: short stacking energy: -136.621 Base-Backbone interact. energy: -0.045 local terms energy: -141.488042 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -36.268 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: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -494.567838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.567838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.819964 (E_RNA) where: Base-Base interactions energy: -341.720 where: short stacking energy: -136.829 Base-Backbone interact. energy: -0.103 local terms energy: -152.996902 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -35.860 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: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -470.230291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.230291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.412673 (E_RNA) where: Base-Base interactions energy: -328.100 where: short stacking energy: -133.382 Base-Backbone interact. energy: -0.534 local terms energy: -141.778989 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -40.541 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: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -457.251851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.251851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.609609 (E_RNA) where: Base-Base interactions energy: -326.995 where: short stacking energy: -125.317 Base-Backbone interact. energy: -1.081 local terms energy: -129.534103 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -35.100 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: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -469.609086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.609086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.243641 (E_RNA) where: Base-Base interactions energy: -332.635 where: short stacking energy: -135.852 Base-Backbone interact. energy: -0.516 local terms energy: -137.092793 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -544.906008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.906008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.951318 (E_RNA) where: Base-Base interactions energy: -378.243 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.429 local terms energy: -166.279381 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -540.361290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.361290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.418990 (E_RNA) where: Base-Base interactions energy: -379.076 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.485 local terms energy: -160.858679 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -46.377 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: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -524.924523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.924523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.208036 (E_RNA) where: Base-Base interactions energy: -370.414 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.839 local terms energy: -153.955262 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -42.775 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: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -504.036297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.036297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.327637 (E_RNA) where: Base-Base interactions energy: -359.344 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.047 local terms energy: -144.936534 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -42.163 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: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -490.572892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.572892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.614182 (E_RNA) where: Base-Base interactions energy: -344.523 where: short stacking energy: -140.582 Base-Backbone interact. energy: -0.181 local terms energy: -145.910265 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -498.196100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.196100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.568287 (E_RNA) where: Base-Base interactions energy: -358.841 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.961 local terms energy: -138.765678 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -39.458 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: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -483.536093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.536093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.798924 (E_RNA) where: Base-Base interactions energy: -339.817 where: short stacking energy: -142.309 Base-Backbone interact. energy: -0.200 local terms energy: -143.782432 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -39.463 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: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -467.451722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.451722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.731662 (E_RNA) where: Base-Base interactions energy: -324.268 where: short stacking energy: -128.380 Base-Backbone interact. energy: -0.043 local terms energy: -143.420718 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -29.803 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: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -464.118827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.118827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.728634 (E_RNA) where: Base-Base interactions energy: -340.351 where: short stacking energy: -147.628 Base-Backbone interact. energy: -0.054 local terms energy: -128.323886 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -42.142 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: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -467.494539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.494539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.826573 (E_RNA) where: Base-Base interactions energy: -333.347 where: short stacking energy: -138.650 Base-Backbone interact. energy: 1.486 local terms energy: -135.965774 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -37.435 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: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -553.701968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.701968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.894234 (E_RNA) where: Base-Base interactions energy: -386.858 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.987 local terms energy: -166.048918 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -46.815 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: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -559.885069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.885069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.131491 (E_RNA) where: Base-Base interactions energy: -391.798 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.601 local terms energy: -167.732926 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -47.687 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: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -532.220213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.220213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.513605 (E_RNA) where: Base-Base interactions energy: -368.037 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.585 local terms energy: -163.891119 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -44.152 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: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -522.058623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.058623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.582594 (E_RNA) where: Base-Base interactions energy: -363.662 where: short stacking energy: -149.694 Base-Backbone interact. energy: -0.192 local terms energy: -158.728659 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -37.362 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: 447 Temperature: 1.100000 Total energy: -507.678943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.678943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.940141 (E_RNA) where: Base-Base interactions energy: -354.985 where: short stacking energy: -155.603 Base-Backbone interact. energy: -0.160 local terms energy: -152.795294 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -518.097332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.097332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.437754 (E_RNA) where: Base-Base interactions energy: -371.551 where: short stacking energy: -163.257 Base-Backbone interact. energy: 0.078 local terms energy: -146.964948 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -48.694 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: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -478.858770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.858770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.256498 (E_RNA) where: Base-Base interactions energy: -338.364 where: short stacking energy: -139.921 Base-Backbone interact. energy: -0.280 local terms energy: -140.612044 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -35.168 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: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -483.173592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.173592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.405376 (E_RNA) where: Base-Base interactions energy: -337.566 where: short stacking energy: -134.328 Base-Backbone interact. energy: -0.173 local terms energy: -145.666494 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -41.753 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: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -464.466285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.466285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.516165 (E_RNA) where: Base-Base interactions energy: -323.515 where: short stacking energy: -125.075 Base-Backbone interact. energy: -0.158 local terms energy: -140.843610 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -37.858 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: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -452.352487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.352487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.709449 (E_RNA) where: Base-Base interactions energy: -332.594 where: short stacking energy: -131.906 Base-Backbone interact. energy: -1.612 local terms energy: -118.503696 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -36.278 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: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -554.774482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.774482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.036430 (E_RNA) where: Base-Base interactions energy: -396.032 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.170 local terms energy: -158.834630 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -42.941 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: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -537.568674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.568674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.764427 (E_RNA) where: Base-Base interactions energy: -369.559 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.559 local terms energy: -167.646424 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -517.012010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.012010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.208637 (E_RNA) where: Base-Base interactions energy: -375.859 where: short stacking energy: -148.724 Base-Backbone interact. energy: 0.171 local terms energy: -141.520762 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -37.954 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: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -526.411273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.411273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.875930 (E_RNA) where: Base-Base interactions energy: -365.958 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.063 local terms energy: -160.855606 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -45.251 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: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -513.733639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.733639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.932258 (E_RNA) where: Base-Base interactions energy: -357.959 where: short stacking energy: -150.160 Base-Backbone interact. energy: -0.340 local terms energy: -155.633019 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -500.590596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.590596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.789546 (E_RNA) where: Base-Base interactions energy: -356.599 where: short stacking energy: -152.113 Base-Backbone interact. energy: -0.093 local terms energy: -144.097042 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -494.547603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.547603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.874517 (E_RNA) where: Base-Base interactions energy: -338.381 where: short stacking energy: -139.939 Base-Backbone interact. energy: -0.712 local terms energy: -155.781365 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -45.134 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: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -503.645785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.645785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.788760 (E_RNA) where: Base-Base interactions energy: -358.713 where: short stacking energy: -150.454 Base-Backbone interact. energy: -0.092 local terms energy: -144.983613 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -42.280 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -476.439705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.439705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.550964 (E_RNA) where: Base-Base interactions energy: -316.638 where: short stacking energy: -127.622 Base-Backbone interact. energy: 2.434 local terms energy: -162.346199 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -40.844 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: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -436.695258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.695258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.122494 (E_RNA) where: Base-Base interactions energy: -298.773 where: short stacking energy: -115.701 Base-Backbone interact. energy: -0.800 local terms energy: -137.550393 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -36.279 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: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -554.683005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.683005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.698968 (E_RNA) where: Base-Base interactions energy: -386.943 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.256 local terms energy: -167.499299 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -534.482267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.482267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.788002 (E_RNA) where: Base-Base interactions energy: -379.897 where: short stacking energy: -154.997 Base-Backbone interact. energy: -0.090 local terms energy: -154.800547 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -513.398943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.398943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.765761 (E_RNA) where: Base-Base interactions energy: -357.402 where: short stacking energy: -149.098 Base-Backbone interact. energy: 0.163 local terms energy: -156.526399 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -39.306 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: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -503.399267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.399267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.647715 (E_RNA) where: Base-Base interactions energy: -359.432 where: short stacking energy: -147.908 Base-Backbone interact. energy: -0.095 local terms energy: -144.120177 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -39.325 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: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -499.694562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.694562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.019907 (E_RNA) where: Base-Base interactions energy: -347.420 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.500 local terms energy: -152.099788 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -41.868 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: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -505.304466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.304466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.725547 (E_RNA) where: Base-Base interactions energy: -355.723 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.517 local terms energy: -149.484713 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -489.917599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.917599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.083783 (E_RNA) where: Base-Base interactions energy: -337.550 where: short stacking energy: -135.148 Base-Backbone interact. energy: -0.219 local terms energy: -152.314569 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -42.166 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: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -475.639739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.639739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.842170 (E_RNA) where: Base-Base interactions energy: -345.632 where: short stacking energy: -143.643 Base-Backbone interact. energy: 2.824 local terms energy: -133.034166 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -33.490 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: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -471.351082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.351082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.728243 (E_RNA) where: Base-Base interactions energy: -339.773 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.578 local terms energy: -131.377361 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -39.473 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: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -436.775294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.775294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.905592 (E_RNA) where: Base-Base interactions energy: -322.444 where: short stacking energy: -127.502 Base-Backbone interact. energy: -0.759 local terms energy: -113.702441 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -29.991 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: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -552.804720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.804720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.829095 (E_RNA) where: Base-Base interactions energy: -392.404 where: short stacking energy: -159.797 Base-Backbone interact. energy: -1.306 local terms energy: -159.119727 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -540.406122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.406122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.650985 (E_RNA) where: Base-Base interactions energy: -383.392 where: short stacking energy: -165.284 Base-Backbone interact. energy: 0.912 local terms energy: -158.171392 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -44.114 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: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -517.516288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.516288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.893841 (E_RNA) where: Base-Base interactions energy: -371.214 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.749 local terms energy: -145.930412 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -44.699 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: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -527.029340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.029340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.156431 (E_RNA) where: Base-Base interactions energy: -378.314 where: short stacking energy: -160.631 Base-Backbone interact. energy: 0.330 local terms energy: -149.171851 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -517.352944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.352944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.531578 (E_RNA) where: Base-Base interactions energy: -370.198 where: short stacking energy: -153.753 Base-Backbone interact. energy: 1.928 local terms energy: -149.261332 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -41.633 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: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -490.099265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.099265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.453622 (E_RNA) where: Base-Base interactions energy: -345.774 where: short stacking energy: -145.669 Base-Backbone interact. energy: -0.454 local terms energy: -144.225553 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -40.547 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: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -484.659698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.659698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.107093 (E_RNA) where: Base-Base interactions energy: -342.997 where: short stacking energy: -138.976 Base-Backbone interact. energy: 2.099 local terms energy: -144.209238 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -481.699928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.699928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.840356 (E_RNA) where: Base-Base interactions energy: -344.954 where: short stacking energy: -139.665 Base-Backbone interact. energy: -0.080 local terms energy: -136.806220 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -39.657 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: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -461.242437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.242437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.558898 (E_RNA) where: Base-Base interactions energy: -333.317 where: short stacking energy: -128.760 Base-Backbone interact. energy: -0.537 local terms energy: -127.704352 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -32.587 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: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -452.042874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.042874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.700581 (E_RNA) where: Base-Base interactions energy: -323.829 where: short stacking energy: -125.226 Base-Backbone interact. energy: -0.361 local terms energy: -128.510982 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -32.977 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: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -550.761516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.761516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.883774 (E_RNA) where: Base-Base interactions energy: -383.318 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.581 local terms energy: -166.985306 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -528.459531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.459531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.488043 (E_RNA) where: Base-Base interactions energy: -371.756 where: short stacking energy: -154.027 Base-Backbone interact. energy: 0.038 local terms energy: -156.769810 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -519.340407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.340407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.828225 (E_RNA) where: Base-Base interactions energy: -360.847 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.407 local terms energy: -158.574272 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -509.118015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.118015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.282405 (E_RNA) where: Base-Base interactions energy: -354.099 where: short stacking energy: -147.330 Base-Backbone interact. energy: -1.633 local terms energy: -153.550340 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -46.237 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: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -502.325265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.325265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.097946 (E_RNA) where: Base-Base interactions energy: -354.013 where: short stacking energy: -148.324 Base-Backbone interact. energy: 0.498 local terms energy: -149.583307 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -42.193 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: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -503.769385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.769385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.020165 (E_RNA) where: Base-Base interactions energy: -359.231 where: short stacking energy: -146.105 Base-Backbone interact. energy: -0.619 local terms energy: -144.170165 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -42.322 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: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -491.742528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.742528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.019409 (E_RNA) where: Base-Base interactions energy: -339.115 where: short stacking energy: -145.336 Base-Backbone interact. energy: -0.144 local terms energy: -152.760709 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -41.979 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: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -468.867010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.867010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.513535 (E_RNA) where: Base-Base interactions energy: -335.390 where: short stacking energy: -135.678 Base-Backbone interact. energy: -0.192 local terms energy: -133.932094 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -35.155 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: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -458.896030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.896030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.073311 (E_RNA) where: Base-Base interactions energy: -314.797 where: short stacking energy: -127.595 Base-Backbone interact. energy: -0.271 local terms energy: -144.005319 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -40.486 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: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -461.566735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.566735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.268573 (E_RNA) where: Base-Base interactions energy: -330.035 where: short stacking energy: -138.643 Base-Backbone interact. energy: 2.212 local terms energy: -134.446125 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -545.700897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.700897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.934446 (E_RNA) where: Base-Base interactions energy: -388.173 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.288 local terms energy: -157.473730 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -41.223 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: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -548.212633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.212633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.349803 (E_RNA) where: Base-Base interactions energy: -377.599 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.730 local terms energy: -170.020304 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -45.991 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: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -522.418709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.418709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.564880 (E_RNA) where: Base-Base interactions energy: -364.510 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.299 local terms energy: -157.756194 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -44.043 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: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -513.914102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.914102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.187062 (E_RNA) where: Base-Base interactions energy: -359.646 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.203 local terms energy: -154.337967 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -43.927 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: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -502.373094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.373094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.716722 (E_RNA) where: Base-Base interactions energy: -357.934 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.256 local terms energy: -144.526607 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -47.940 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: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -510.518604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.518604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.846796 (E_RNA) where: Base-Base interactions energy: -359.860 where: short stacking energy: -145.833 Base-Backbone interact. energy: -0.099 local terms energy: -150.888456 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -39.575 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: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -485.100805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.100805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.335461 (E_RNA) where: Base-Base interactions energy: -344.328 where: short stacking energy: -140.412 Base-Backbone interact. energy: -0.930 local terms energy: -140.076882 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -487.799793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.799793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.284594 (E_RNA) where: Base-Base interactions energy: -348.807 where: short stacking energy: -141.908 Base-Backbone interact. energy: -0.414 local terms energy: -139.063559 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -465.866551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.866551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.230216 (E_RNA) where: Base-Base interactions energy: -329.464 where: short stacking energy: -133.580 Base-Backbone interact. energy: -0.894 local terms energy: -135.872738 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -36.432 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: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -459.828864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.828864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.329003 (E_RNA) where: Base-Base interactions energy: -322.681 where: short stacking energy: -131.205 Base-Backbone interact. energy: -0.212 local terms energy: -137.436122 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -550.082606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.082606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.152627 (E_RNA) where: Base-Base interactions energy: -385.702 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.295 local terms energy: -164.155784 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -42.142 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: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -534.733119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.733119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.917453 (E_RNA) where: Base-Base interactions energy: -375.466 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.002 local terms energy: -159.448769 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -44.570 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -549.533496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.533496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.729182 (E_RNA) where: Base-Base interactions energy: -372.529 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.545 local terms energy: -176.655165 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -512.905416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.905416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.220665 (E_RNA) where: Base-Base interactions energy: -356.640 where: short stacking energy: -146.784 Base-Backbone interact. energy: -0.327 local terms energy: -156.253168 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -496.318701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.318701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.604558 (E_RNA) where: Base-Base interactions energy: -355.749 where: short stacking energy: -146.388 Base-Backbone interact. energy: -0.474 local terms energy: -140.381186 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -486.779022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.779022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.883027 (E_RNA) where: Base-Base interactions energy: -343.364 where: short stacking energy: -131.736 Base-Backbone interact. energy: -0.652 local terms energy: -142.866796 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -31.017 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: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -487.708342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.708342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.041083 (E_RNA) where: Base-Base interactions energy: -351.209 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.418 local terms energy: -136.414357 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -35.336 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: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -476.271986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.271986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.592318 (E_RNA) where: Base-Base interactions energy: -335.366 where: short stacking energy: -131.222 Base-Backbone interact. energy: -0.483 local terms energy: -140.743438 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -33.921 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: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -470.544060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.544060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.879119 (E_RNA) where: Base-Base interactions energy: -331.860 where: short stacking energy: -135.189 Base-Backbone interact. energy: -0.255 local terms energy: -138.764031 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -34.286 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: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -440.018050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.018050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.655946 (E_RNA) where: Base-Base interactions energy: -312.755 where: short stacking energy: -123.664 Base-Backbone interact. energy: -0.639 local terms energy: -127.261494 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -541.216458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.216458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.312353 (E_RNA) where: Base-Base interactions energy: -391.246 where: short stacking energy: -157.368 Base-Backbone interact. energy: 1.745 local terms energy: -151.811299 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.096 (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: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -543.554732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.554732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.886085 (E_RNA) where: Base-Base interactions energy: -370.955 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.132 local terms energy: -172.798554 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -540.793952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.793952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.907004 (E_RNA) where: Base-Base interactions energy: -377.221 where: short stacking energy: -161.762 Base-Backbone interact. energy: -1.122 local terms energy: -162.564399 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -47.664 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: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -531.373784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.373784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.534103 (E_RNA) where: Base-Base interactions energy: -369.000 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.235 local terms energy: -162.299504 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -43.323 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: 454 Temperature: 1.100000 Total energy: -530.096638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.096638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.350037 (E_RNA) where: Base-Base interactions energy: -375.755 where: short stacking energy: -164.876 Base-Backbone interact. energy: -1.437 local terms energy: -153.157467 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -45.059 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: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -490.833484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.833484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.166981 (E_RNA) where: Base-Base interactions energy: -356.033 where: short stacking energy: -145.605 Base-Backbone interact. energy: 0.898 local terms energy: -136.031790 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -479.353170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.353170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.255928 (E_RNA) where: Base-Base interactions energy: -340.501 where: short stacking energy: -144.116 Base-Backbone interact. energy: 4.134 local terms energy: -143.889581 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -454.785275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.785275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.068426 (E_RNA) where: Base-Base interactions energy: -319.785 where: short stacking energy: -131.164 Base-Backbone interact. energy: -0.006 local terms energy: -135.277662 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -35.646 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: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -472.845598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.845598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.128198 (E_RNA) where: Base-Base interactions energy: -338.397 where: short stacking energy: -132.113 Base-Backbone interact. energy: -0.353 local terms energy: -134.377986 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -40.646 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: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -454.000088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.000088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.150094 (E_RNA) where: Base-Base interactions energy: -320.820 where: short stacking energy: -131.311 Base-Backbone interact. energy: -0.200 local terms energy: -133.130065 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -32.428 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) out arg RESULTS//1/cir-top-805780c3_01 DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -545.947481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.947481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.158736 (E_RNA) where: Base-Base interactions energy: -390.319 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.035 local terms energy: -155.805066 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -540.802657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.802657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.897004 (E_RNA) where: Base-Base interactions energy: -379.973 where: short stacking energy: -166.338 Base-Backbone interact. energy: 0.118 local terms energy: -161.042094 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -49.994 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: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -542.746199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.746199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.964400 (E_RNA) where: Base-Base interactions energy: -374.428 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.765 local terms energy: -167.771528 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -49.802 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: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -526.444951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.444951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.897093 (E_RNA) where: Base-Base interactions energy: -362.810 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.120 local terms energy: -163.966798 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -45.252 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: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -500.718737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.718737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.045581 (E_RNA) where: Base-Base interactions energy: -351.888 where: short stacking energy: -141.695 Base-Backbone interact. energy: -0.323 local terms energy: -148.833987 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -44.093 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: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -505.316251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.316251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.765368 (E_RNA) where: Base-Base interactions energy: -360.588 where: short stacking energy: -147.390 Base-Backbone interact. energy: -0.296 local terms energy: -144.881236 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -483.860578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.860578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.932859 (E_RNA) where: Base-Base interactions energy: -340.197 where: short stacking energy: -139.597 Base-Backbone interact. energy: -1.055 local terms energy: -142.680926 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -38.427 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: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -460.909046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.909046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.250667 (E_RNA) where: Base-Base interactions energy: -334.977 where: short stacking energy: -131.064 Base-Backbone interact. energy: 0.603 local terms energy: -126.876776 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -32.543 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: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -463.206590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.206590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.488265 (E_RNA) where: Base-Base interactions energy: -338.936 where: short stacking energy: -138.411 Base-Backbone interact. energy: -1.457 local terms energy: -123.095906 where: bonds (distance) C4'-P energy: -6.915 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -41.255 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: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -460.163434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.163434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.241678 (E_RNA) where: Base-Base interactions energy: -322.907 where: short stacking energy: -135.125 Base-Backbone interact. energy: -0.776 local terms energy: -136.558942 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)